diff --git a/test/examples/inputs/test000.input b/test/examples/inputs/test000.input new file mode 100644 index 0000000000000000000000000000000000000000..d60faa24bf6742e14aa5e048974a3d93b228e4d3 --- /dev/null +++ b/test/examples/inputs/test000.input @@ -0,0 +1,40 @@ +*$Revision: 7.8 $ +************************************************************************ +* Molecule: H2 +* Basis: DZ +* Symmetry: x y z +* SCF: conventional +* +* This is a test to be run during first run to verify +* that seward and scf works at all +* + +>export MOLCAS_PRINT=VERBOSE + &GATEWAY +coord +2 +angstrom +H 0.350000000 0.000000000 0.000000000 +H -0.350000000 0.000000000 0.000000000 +basis +H.DZ.... + + &SEWARD + + &SCF +Title + H2, DZ Basis set + + &RASSCF +Title + H2, DZ Basis set +nActEl + 2 0 0 +Ras2 + 1 1 0 0 0 0 0 0 + + &ALASKA + + &SLAPAF + + &CASPT2 diff --git a/test/examples/inputs/test001.input b/test/examples/inputs/test001.input new file mode 100644 index 0000000000000000000000000000000000000000..c5044fecbdb1a08af5dc84047d6bc03052203630 --- /dev/null +++ b/test/examples/inputs/test001.input @@ -0,0 +1,25 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Ethane (C2H6) +* Basis: ANO-S, DZ +* Symmetry: C2h +* Features tested: GUESSORB, SCF, DFT +* Responsible person: B. O. Roos 041227 +* Comments: +*------------------------------------------------------------------------------- + &GATEWAY +coord +$MOLCAS/Test/input/C2H6.xyz +basis +ANO-S-VDZ +group +y xz +*------------------------------------------------------------------------------- + &SEWARD +Title +Ethane DFT test job +*------------------------------------------------------------------------------- +>>foreach DFT in (BLYP, B3LYP ) + &SCF ; KSDFT = $DFT +>>enddo +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test002.input b/test/examples/inputs/test002.input new file mode 100644 index 0000000000000000000000000000000000000000..3426063fa9797796922147d4d12d108fb60e0015 --- /dev/null +++ b/test/examples/inputs/test002.input @@ -0,0 +1,37 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Methyl radical (CH3) +* Basis: ANO-S, DZP +* Symmetry: C1 +* Features tested: SCF(UHF), DFT +* Responsible person: B. O. Roos 041227 +* Comments: +*------------------------------------------------------------------------------- + &SEWARD &END +Title +CH3 radical +Basis +C.cc-pVDZ..... +C -0.0038458905 0.0000068621 2.8015161928 +End of Basis +Basis +H.cc-pVDZ..... +H1 2.0738473919 -0.0000163143 2.8035654722 +H2 -1.0427160672 -1.7993232371 2.8013207296 +H5 -1.0427122325 1.7993326893 2.7997491403 +End of Basis +End of input +*------------------------------------------------------------------------------- + &SCF &End +UHF +End of Input +>>COPY $Project.UhfOrb UHF.ScfOrb +*>>LINK -force UHF.ScfOrb INPORB +*------------------------------------------------------------------------------- + &SCF &End +UHF +FILEORB +UHF.ScfOrb +KSDFT +BLYP +End of Input diff --git a/test/examples/inputs/test003.input b/test/examples/inputs/test003.input new file mode 100644 index 0000000000000000000000000000000000000000..444eae876b5a0acbc55932306e8c5198854f527e --- /dev/null +++ b/test/examples/inputs/test003.input @@ -0,0 +1,135 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Ge atom +* Basis: ANO-RCC, DZ(5s4p2d) +* Symmetry: D2h +* Features tested: SCF, RASSCF, MS-CASPT2, RASSI-SO +* Responsible person: B. O. Roos 041227 +* Comments: Also testing finite nucleus in Seward +*------------------------------------------------------------------------------- + &SEWARD &END +Title + Ge +Symmetry + XYZ +Finite +multi +0 +Basis set +Ge.ano-rcc...5s4p2d. +Ge 0.000000 0.000000 0.000000 +End of basis +* Perturbing field from two charge monopoles at 'general' position +XField + 2 + 4.0 5.0 6.0 2.0 0.0 0.0 0.0 + -4.0 5.0 6.0 2.0 0.0 0.0 0.0 +End of input +*------------------------------------------------------------------------------- + &SCF &END +charge +2 +THREsholds +1.0d-10 1.0d-6 0.5d-7 0.2d-5 +End of input +*------------------------------------------------------------------------------- +>>LINK FORCE JobIph_T JOBIPH + &RASSCF &END +Title + Ge +Symmetry + 1 +Spin + 3 +nActEl + 4 0 0 +Inactive + 8 6 +Ras2 + 1 3 +Lumorb +Levshft + 0.5 +ITERation +200 50 +CIMX + 48 +CIROOT + 3 3 1 +THRS +1.0e-10 1.0e-06 1.0e-06 +TIGHt +1.0d-08 1.0d-6 +End of input +*------------------------------------------------------------------------------- +>>LINK FORCE JobMix_T JOBMIX + &CASPT2 &END +Title + Ge +MAXITER + 25 +IPEA + 0.25 +Multistate + 3 1 2 3 +CONVergence + 1.0D-9 +End of input +*------------------------------------------------------------------------------- +>>RM JOBIPH +>>LINK FORCE JobIph_S JOBIPH + &RASSCF &END +Title + Ge +Symmetry + 1 +Spin + 1 +nActEl + 4 0 0 +Inactive + 8 6 +Ras2 + 1 3 +Levshft + 0.5 +ITERation +200 50 +CIMX + 48 +CIROOT + 6 6 1 +THRS +1.0e-10 1.0e-06 1.0e-06 +TIGHt +1.0d-08 1.0d-6 +End of input +*------------------------------------------------------------------------------- +>>RM JOBMIX +>>LINK FORCE JobMix_S JOBMIX +>>export MOLCAS_THR=1 + &CASPT2 &END +Title + Ge +MAXITER + 25 +IPEA + 0.25 +Multistate + 6 1 2 3 4 5 6 +CONVergence + 1.0D-9 +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_THR=0 +>>LINK FORCE JobMix_T JOB001 +>>LINK FORCE JobMix_S JOB002 + &RASSI &END +Nrof JobIphs + 2 3 6 + 1 2 3 + 1 2 3 4 5 6 +Spin Orbit +Ejob +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test004.input b/test/examples/inputs/test004.input new file mode 100644 index 0000000000000000000000000000000000000000..045073b72efe7366f382122ac3f906e051034600 --- /dev/null +++ b/test/examples/inputs/test004.input @@ -0,0 +1,91 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Water (H2O) +* Basis: ano-s(dzp) +* Symmetry: c2v +* Features tested: SCF(SD) and SCF(D) +* Responsible person: B. O. Roos 041227 +* Comments: Test includes small disk and core option +*------------------------------------------------------------------------------- + &SEWARD &END +Direct +Title +water, ano-s(dzp) basis set +Symmetry +x y +Basis set +H.ano-s...2s1p. +H1 -0.783975899 0.000000000 -0.184686472 Angstrom +End of basis +Basis set +O.ano-s...3s2p1d. +O 0.0 0.0 .369372944 Angstrom +End of basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +Title +water, ano-s(dzp) basis set +ITERATIONS + 20, 20 +Occupied +3 1 1 0 +End of input +*------------------------------------------------------------------------------- + &SEWARD &END +Direct +Title +water, ano-s(dzp) basis set +Symmetry +x y +Basis set +H.ano-s...2s1p. +H1 -0.783975899 0.000000000 -0.184686472 Angstrom +End of basis +Basis set +O.ano-s...3s2p1d. +O 0.0 0.0 .369372944 Angstrom +End of basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +Disk +0 0 +Title +water, ano-s(dzp) basis set +ITERATIONS + 20, 20 +Occupied +3 1 1 0 +End of input +*------------------------------------------------------------------------------- +>export MOLCASDISK=15 + &SEWARD &END +Direct +Title +water, ano-s(dzp) basis set +Symmetry +x y +Basis set +H.ano-s...2s1p. +H1 -0.783975899 0.000000000 -0.184686472 Angstrom +End of basis +Basis set +O.ano-s...3s2p1d. +O 0.0 0.0 .369372944 Angstrom +End of basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +Core +Disk +111 512 +Title +water, ano-s(dzp) basis set +ITERATIONS + 20, 20 +Occupied +3 1 1 0 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test005.input b/test/examples/inputs/test005.input new file mode 100644 index 0000000000000000000000000000000000000000..56bc1986b43317c9060a0b1f986254a868cd7ea0 --- /dev/null +++ b/test/examples/inputs/test005.input @@ -0,0 +1,67 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2O +* Basis: ano-s 3s2p1d/2s1p +* Symmetry: C2v +* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF +* Responsible person: B. O. Roos 041227 +* Comments: Geometry optimization with CASPT2_GRAD +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Symmetry +x y +Basis set +H.ANO-L-MB +H1 -0.83485 0.00000 -0.54410 angstrom +End of basis +Basis set +O.ANO-L-MB +O 0.00000 0.00000 0.14286 angstrom +End of basis +End of input +*------------------------------------------------------------------------------- +>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< + &SCF &END +Title +Water +OCCUPIED + 3 1 1 0 +End of Input +>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- +>> LINK $Project.ScfOrb INPORB + &RASSCF &END +Title +water +NACTEL + 8 0 0 +Inactive + 1 0 0 0 +Ras2 + 3 2 1 0 +Symmetry + 1 +Spin + 1 +ITER +100 100 +LUMORB +End of Input +*------------------------------------------------------------------------------- + &CASPT2 &End +MaxIterations +20 +IPEA +0.0 +End of Input +*------------------------------------------------------------------------------- + &Alaska &End +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +10 +End of input +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test006.input b/test/examples/inputs/test006.input new file mode 100644 index 0000000000000000000000000000000000000000..6988ca8dc83f4b5913a1d981de4f368b7fd6ecdb --- /dev/null +++ b/test/examples/inputs/test006.input @@ -0,0 +1,139 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2 +* Basis: ano-l 3s2p +* Symmetry: D2h +* Features tested: SEW,SCF,RASSCF,CASVB +* Responsible person: B. O. Roos 041227 +* Comments: Testing different options in CASVB +*------------------------------------------------------------------------------- + &SEWARD &END +symmetry +x y z +basis set +h.ano-l...3s2p. +H 0.000000 0.000000 0.661404096 +end of basis +end of input +*------------------------------------------------------------------------------- + &SCF &END +title +h2 molecule +occupied +1 0 0 0 0 0 0 0 +end of input +*------------------------------------------------------------------------------- +>>LINK $Project.ScfOrb INPORB + &RASSCF &END +ras2 +1 0 0 0 1 0 0 0 +*nactel +*2 0 0 +charge=0 +lumorb +end of input + &RASSCF &END +ras2 +1 0 0 0 1 0 0 0 +nactel +2 0 0 +lumorb +vb +endvb +end of input +*------------------------------------------------------------------------------- + &CASVB &END +end of input +*------------------------------------------------------------------------------- + &RASSCF &END +ras2 +1 1 1 0 1 0 0 0 +nactel +2 0 0 +lumorb +end of input + &RASSCF &END +ras2 +1 1 1 0 1 0 0 0 +nactel +2 0 0 +lumorb +vb +con +1 4 +con +2 2 +con +3 3 +symelm +x +irreps +2 4 6 8 +symelm +-x +irreps +1 3 5 7 +symelm +y +irreps +3 4 7 8 +symelm +-y +coeffs +1 2 5 6 +symelm +z +irreps +5 6 7 8 +orbrel +1 1 x +orbrel +1 1 y +orbrel +2 2 -x +orbrel +3 3 -y +orbrel +4 1 z +endvb +end of input +*------------------------------------------------------------------------------- + &CASVB &END +con +1 4 +con +2 2 +con +3 3 +symelm +x +irreps +2 4 6 8 +symelm +-x +irreps +1 3 5 7 +symelm +y +irreps +3 4 7 8 +symelm +-y +coeffs +1 2 5 6 +symelm +z +irreps +5 6 7 8 +orbrel +1 1 x +orbrel +1 1 y +orbrel +2 2 -x +orbrel +3 3 -y +orbrel +4 1 z +end of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test007.input b/test/examples/inputs/test007.input new file mode 100644 index 0000000000000000000000000000000000000000..adb15eae850756a32a9443ab64ea5e2514f6d995 --- /dev/null +++ b/test/examples/inputs/test007.input @@ -0,0 +1,409 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH2 +* Basis: cc-pvtz inline +* Symmetry: C2v +* Features tested: SEW,SCF,RASSCF,CASVB +* Responsible person: B. O. Roos 041227 +* Comments:Testing different options in CASVB +*------------------------------------------------------------------------------- + &SEWARD &END +symmetry +x y +basis set +C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline + 6. 2 +*S-type functions + 10 4 + 8236.00000000 + 1235.00000000 + 280.80000000 + 79.27000000 + 25.59000000 + 8.99700000 + 3.31900000 + 0.90590000 + 0.36430000 + 0.12850000 + 0.00053100 -0.00011300 0.00000000 0.00000000 + 0.00410800 -0.00087800 0.00000000 0.00000000 + 0.02108700 -0.00454000 0.00000000 0.00000000 + 0.08185300 -0.01813300 0.00000000 0.00000000 + 0.23481700 -0.05576000 0.00000000 0.00000000 + 0.43440100 -0.12689500 0.00000000 0.00000000 + 0.34612900 -0.17035200 0.00000000 0.00000000 + 0.03937800 0.14038200 1.00000000 0.00000000 + -0.00898300 0.59868400 0.00000000 0.00000000 + 0.00238500 0.39538900 0.00000000 1.00000000 +*P-type functions + 5 3 + 18.71000000 + 4.13300000 + 1.20000000 + 0.38270000 + 0.12090000 + 0.01403100 0.00000000 0.00000000 + 0.08686600 0.00000000 0.00000000 + 0.29021600 0.00000000 0.00000000 + 0.50100800 1.00000000 0.00000000 + 0.34340600 0.00000000 1.00000000 +*D-type functions + 2 2 + 1.09700000 + 0.31800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 +C 0.000000 0.000000 -0.190085345 +end of basis +basis set +H.cc-pvtz.dunning.5s2p.3s2p. / inline + 1. 1 +*S-type functions + 5 3 + 33.87000000 + 5.09500000 + 1.15900000 + 0.32580000 + 0.10270000 + 0.00606800 0.00000000 0.00000000 + 0.04530800 0.00000000 0.00000000 + 0.20282200 0.00000000 0.00000000 + 0.50390300 1.00000000 0.00000000 + 0.38342100 0.00000000 1.00000000 +*P-type functions + 2 2 + 1.40700000 + 0.38800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 +H 0.00000000 1.645045225 1.132564974 +end of basis +end of input +*------------------------------------------------------------------------------- + &SCF &END +occupied +3 0 1 0 +end of input +*------------------------------------------------------------------------------- + &RASSCF &END +inactive +1 0 0 0 +ras2 +3 1 2 0 +nactel +6 0 0 +lumorb +end of input +>>COPY $Project.JobIph $Project.JobOld + &RASSCF &END +inactive +1 0 0 0 +ras2 +3 1 2 0 +nactel +6 0 0 +jobiph +vb +con +1 1 2 2 3 3 +con +1 1 2 2 4 4 +con +1 1 3 3 4 4 +con +2 2 3 3 4 4 +con +1 1 2 2 5 5 +con +1 1 3 3 5 5 +con +2 2 3 3 5 5 +con +1 1 4 4 5 5 +con +2 2 4 4 5 5 +con +3 3 4 4 5 5 +con +1 1 2 2 6 6 +con +1 1 3 3 6 6 +con +2 2 3 3 6 6 +con +1 1 4 4 6 6 +con +2 2 4 4 6 6 +con +3 3 4 4 6 6 +con +1 1 5 5 6 6 +con +2 2 5 5 6 6 +con +3 3 5 5 6 6 +con +4 4 5 5 6 6 +con +1 1 2 2 3 4 +con +1 1 2 2 3 5 +con +1 1 2 2 4 5 +con +1 1 2 2 3 6 +con +1 1 2 2 4 6 +con +1 1 2 2 5 6 +con +1 1 3 3 2 4 +con +1 1 3 3 2 5 +con +1 1 3 3 4 5 +con +1 1 3 3 2 6 +con +1 1 3 3 4 6 +con +1 1 3 3 5 6 +con +2 2 3 3 1 4 +con +2 2 3 3 1 5 +con +2 2 3 3 4 5 +con +2 2 3 3 1 6 +con +2 2 3 3 4 6 +con +2 2 3 3 5 6 +con +1 1 4 4 2 3 +con +1 1 4 4 2 5 +con +1 1 4 4 3 5 +con +1 1 4 4 2 6 +con +1 1 4 4 3 6 +con +1 1 4 4 5 6 +con +2 2 4 4 1 3 +con +2 2 4 4 1 5 +con +2 2 4 4 3 5 +con +2 2 4 4 1 6 +con +2 2 4 4 3 6 +con +2 2 4 4 5 6 +con +3 3 4 4 1 2 +con +3 3 4 4 1 5 +con +3 3 4 4 2 5 +con +3 3 4 4 1 6 +con +3 3 4 4 2 6 +con +3 3 4 4 5 6 +con +1 1 5 5 2 3 +con +1 1 5 5 2 4 +con +1 1 5 5 3 4 +con +1 1 5 5 2 6 +con +1 1 5 5 3 6 +con +1 1 5 5 4 6 +con +2 2 5 5 1 3 +con +2 2 5 5 1 4 +con +2 2 5 5 3 4 +con +2 2 5 5 1 6 +con +2 2 5 5 3 6 +con +2 2 5 5 4 6 +con +3 3 5 5 1 2 +con +3 3 5 5 1 4 +con +3 3 5 5 2 4 +con +3 3 5 5 1 6 +con +3 3 5 5 2 6 +con +3 3 5 5 4 6 +con +4 4 5 5 1 2 +con +4 4 5 5 1 3 +con +4 4 5 5 2 3 +con +4 4 5 5 1 6 +con +4 4 5 5 2 6 +con +4 4 5 5 3 6 +con +1 1 6 6 2 3 +con +1 1 6 6 2 4 +con +1 1 6 6 3 4 +con +1 1 6 6 2 5 +con +1 1 6 6 3 5 +con +1 1 6 6 4 5 +con +2 2 6 6 1 3 +con +2 2 6 6 1 4 +con +2 2 6 6 3 4 +con +2 2 6 6 1 5 +con +2 2 6 6 3 5 +con +2 2 6 6 4 5 +con +3 3 6 6 1 2 +con +3 3 6 6 1 4 +con +3 3 6 6 2 4 +con +3 3 6 6 1 5 +con +3 3 6 6 2 5 +con +3 3 6 6 4 5 +con +4 4 6 6 1 2 +con +4 4 6 6 1 3 +con +4 4 6 6 2 3 +con +4 4 6 6 1 5 +con +4 4 6 6 2 5 +con +4 4 6 6 3 5 +con +5 5 6 6 1 2 +con +5 5 6 6 1 3 +con +5 5 6 6 2 3 +con +5 5 6 6 1 4 +con +5 5 6 6 2 4 +con +5 5 6 6 3 4 +con +1 1 2 3 4 5 +con +1 1 2 3 4 6 +con +1 1 2 3 5 6 +con +1 1 2 4 5 6 +con +1 1 3 4 5 6 +con +2 2 1 3 4 5 +con +2 2 1 3 4 6 +con +2 2 1 3 5 6 +con +2 2 1 4 5 6 +con +2 2 3 4 5 6 +con +3 3 1 2 4 5 +con +3 3 1 2 4 6 +con +3 3 1 2 5 6 +con +3 3 1 4 5 6 +con +3 3 2 4 5 6 +con +4 4 1 2 3 5 +con +4 4 1 2 3 6 +con +4 4 1 2 5 6 +con +4 4 1 3 5 6 +con +4 4 2 3 5 6 +con +5 5 1 2 3 4 +con +5 5 1 2 3 6 +con +5 5 1 2 4 6 +con +5 5 1 3 4 6 +con +5 5 2 3 4 6 +con +6 6 1 2 3 4 +con +6 6 1 2 3 5 +con +6 6 1 2 4 5 +con +6 6 1 3 4 5 +con +6 6 2 3 4 5 +con +1 2 3 4 5 6 +guess +orb +1 1 +orb +2 0 1 +orb +3 0 0 1 +orb +4 0 0 0 1 +orb +5 0 0 0 0 1 +orb +6 0 0 0 0 0 1 +fixorb +all +endvb +*------------------------------------------------------------------------------- +end of input + &CASVB &END +end of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test008.input b/test/examples/inputs/test008.input new file mode 100644 index 0000000000000000000000000000000000000000..1b3cddcc02d94f6541a22b838609a013bec067df --- /dev/null +++ b/test/examples/inputs/test008.input @@ -0,0 +1,221 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH2 +* Basis: cc-pvtz inline +* Symmetry: C2v +* Features tested: SEW,SCF,RASSCF, CASVB +* Responsible person: B. O. Roos 041227 +* Comments:Testing different options in CASVB +*------------------------------------------------------------------------------- + &SEWARD &END +symmetry +x y +basis set +C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline + 6. 2 +*S-type functions + 10 4 + 8236.00000000 + 1235.00000000 + 280.80000000 + 79.27000000 + 25.59000000 + 8.99700000 + 3.31900000 + 0.90590000 + 0.36430000 + 0.12850000 + 0.00053100 -0.00011300 0.00000000 0.00000000 + 0.00410800 -0.00087800 0.00000000 0.00000000 + 0.02108700 -0.00454000 0.00000000 0.00000000 + 0.08185300 -0.01813300 0.00000000 0.00000000 + 0.23481700 -0.05576000 0.00000000 0.00000000 + 0.43440100 -0.12689500 0.00000000 0.00000000 + 0.34612900 -0.17035200 0.00000000 0.00000000 + 0.03937800 0.14038200 1.00000000 0.00000000 + -0.00898300 0.59868400 0.00000000 0.00000000 + 0.00238500 0.39538900 0.00000000 1.00000000 +*P-type functions + 5 3 + 18.71000000 + 4.13300000 + 1.20000000 + 0.38270000 + 0.12090000 + 0.01403100 0.00000000 0.00000000 + 0.08686600 0.00000000 0.00000000 + 0.29021600 0.00000000 0.00000000 + 0.50100800 1.00000000 0.00000000 + 0.34340600 0.00000000 1.00000000 +*D-type functions + 2 2 + 1.09700000 + 0.31800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 +C 0.000000 0.000000 -0.190085345 +end of basis +basis set +H.cc-pvtz.dunning.5s2p.3s2p. / inline + 1. 1 +*S-type functions + 5 3 + 33.87000000 + 5.09500000 + 1.15900000 + 0.32580000 + 0.10270000 + 0.00606800 0.00000000 0.00000000 + 0.04530800 0.00000000 0.00000000 + 0.20282200 0.00000000 0.00000000 + 0.50390300 1.00000000 0.00000000 + 0.38342100 0.00000000 1.00000000 +*P-type functions + 2 2 + 1.40700000 + 0.38800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 +H 0.00000000 1.645045225 1.132564974 +end of basis +end of input +*------------------------------------------------------------------------------- + &SCF &END +occupied +3 0 1 0 +end of input +*------------------------------------------------------------------------------- + &RASSCF &END +inactive +1 0 0 0 +ras2 +3 1 2 0 +nactel +6 0 0 +symmetry +2 +spin +3 +lumorb +end of input +*------------------------------------------------------------------------------- + &CASVB &END +crit +energy +guess +aobasis +orb 1 + -0.00394020 -0.71976600 -0.05681390 0.23516610 + -0.58031700 0.03282640 0.12269980 -0.01141660 + -0.01341120 0.02300480 0.02366390 -0.02952710 + -0.05636440 -0.39547960 0.19651680 0.10142010 + 0.03275530 -0.02278760 0.00989050 -0.00628660 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.63756060 + -0.00530570 -0.14193620 0.03132920 0.04408610 + 0.29550030 -0.19497290 -0.07650840 -0.02247550 + 0.03796390 -0.01256100 0.00919260 0.00000000 + 0.00000000 0.00000000 0.00000000 +orb 2 + 0.02059600 -0.13060010 0.03891300 0.03337090 + -0.03697890 -0.00806670 -0.08510060 0.01156470 + -0.00221900 0.00030440 0.00115070 0.00797210 + 0.01413390 -1.09020770 0.09943740 0.32466810 + 0.00384790 0.03050670 -0.00225680 -0.01602810 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.22988640 + -0.03678790 -0.01703270 -0.00321170 0.00124920 + 1.33902650 -0.08761300 -0.34755060 -0.00238550 + -0.03176820 -0.00489920 -0.01442220 0.00000000 + 0.00000000 0.00000000 0.00000000 +orb 3 + -0.00394020 -0.71976610 -0.05681390 0.23516610 + -0.58031700 0.03282640 0.12269980 -0.01141660 + -0.01341120 0.02300480 0.02366390 -0.02952710 + -0.05636440 -0.39547960 0.19651680 0.10142010 + 0.03275530 -0.02278760 0.00989050 -0.00628660 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 -0.63756060 + 0.00530570 0.14193620 -0.03132920 -0.04408610 + -0.29550030 0.19497290 0.07650840 0.02247550 + -0.03796390 0.01256100 -0.00919260 0.00000000 + 0.00000000 0.00000000 0.00000000 +orb 4 + 0.02059600 -0.13060010 0.03891300 0.03337090 + -0.03697890 -0.00806670 -0.08510060 0.01156470 + -0.00221900 0.00030440 0.00115070 0.00797210 + 0.01413390 -1.09020770 0.09943740 0.32466810 + 0.00384790 0.03050670 -0.00225680 -0.01602810 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 -0.22988640 + 0.03678790 0.01703270 0.00321170 -0.00124920 + -1.33902650 0.08761300 0.34755060 0.00238550 + 0.03176820 0.00489920 0.01442220 0.00000000 + 0.00000000 0.00000000 0.00000000 +orb 5 + -0.00084600 -0.67879550 0.01061510 -0.11030940 + 0.50592150 -0.00942700 0.05903430 0.00749290 + 0.02412850 -0.00018550 -0.00472310 -0.00190090 + 0.02217300 -0.15644130 0.08903020 0.14343740 + 0.00316510 0.00495250 0.01220510 0.01639060 + -0.39327610 -0.03819740 0.02984340 0.03036680 + 0.07564890 -0.00614280 -0.01103280 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 +orb 6 + -0.00084600 -0.67879550 0.01061510 -0.11030940 + 0.50592150 -0.00942700 0.05903430 0.00749290 + 0.02412850 -0.00018550 -0.00472310 -0.00190090 + 0.02217300 -0.15644130 0.08903020 0.14343740 + 0.00316510 0.00495250 0.01220510 0.01639060 + 0.39327610 0.03819740 -0.02984340 -0.03036680 + -0.07564890 0.00614280 0.01103280 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 +endguess +optim +report +maxiter 2 +optim +orbperm +1 3 5 2 4 6 +endoptim +report +couple +rumer +optim +report +couple +serber +optim +report +couple +kotani +optim +report +crit +overlap +maxiter +50 +optim +fixstruc +all +endoptim +report +optim +projcas +endoptim +report +optim +vbweights +all +ciweights +all +scorr +report +end of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test009.input b/test/examples/inputs/test009.input new file mode 100644 index 0000000000000000000000000000000000000000..73cbd49cb891c3f4cdd1a9a8a477f7ad1dad951a --- /dev/null +++ b/test/examples/inputs/test009.input @@ -0,0 +1,146 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: HF +* Basis: ANO-L +* Symmetry: C2v +* Features tested: SEW,SCF,RASSCF,CASPT2,CC,MOTRA,GUGA,MRCI,CPF +* Responsible person: B. O. Roos 041227 +* Comments: Test with small disk space. +*------------------------------------------------------------------------------- +>export MOLCASDISK=1 + &SEWARD &END +Title + HF molecule +Symmetry +X Y +Basis set +F.ANO-L...4s3p2d. +F 0.00000 0.00000 1.73300 +End of basis +Basis set +H.ANO-L...3s2p. +H 0.00000 0.00000 0.00000 +End of basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +Title + HF molecule +Occupied + 3 1 1 0 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title + HF molecule +Symmetry + 1 +Spin + 1 +nActEl + 6 0 0 +CIroot +1 1 +1 +Inactive + 2 0 0 0 +Ras2 + 2 2 2 0 +LumOrb +Thrs +1.0E-10 1.0E-7 1.0E-7 +Iter +50,25 +End of input +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + Hydrogen fluoride +MaxIterations +20 +IPEA +0.0 +End of input +>>LINK -force $Project.ScfOrb INPORB + &MOTRA &END +Title + HF molecule +LumOrb +End of input +*------------------------------------------------------------------------------- + &GUGA &END +Title + HF molecule +Electrons + 8 +Spin + 1 +Symmetry + 4 +Inactive + 2 1 1 0 +Active + 0 0 0 0 +CiAll + 1 +End of Input +*------------------------------------------------------------------------------- + &MRCI &END +Title + HF molecule +SDCI +End of input +*------------------------------------------------------------------------------- + &CPF &END +Title + HF molecule +Mcpf +End of input +*------------------------------------------------------------------------------- +!ln -fs $Project.RasOrb RASORB + &RASSCF &END +Title + HF molecule +Symmetry + 1 +Spin + 1 +nActEl + 0 0 0 +CIroot +1 1 +1 +Inactive + 3 1 1 0 +LumOrb +OutOrbitals + Canonical +Thrs +1.0E-10 1.0E-7 1.0E-7 +Iter +50,25 +End of input +*------------------------------------------------------------------------------- + &MOTRA &END +Title + HF molecule +LumOrb +Frozen + 1 0 0 0 +End of input +*------------------------------------------------------------------------------- +!rm INPORB +!ln -fs $Project.RasOrb INPORB + &CCSDT &END +Title + Hydrogen fluoride +CCT +*Frozen +*1 0 0 0 +Iterations +20 +Triply +2 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test010.input b/test/examples/inputs/test010.input new file mode 100644 index 0000000000000000000000000000000000000000..9c98d21e0874d5928225ec12c0e22754c8f82f96 --- /dev/null +++ b/test/examples/inputs/test010.input @@ -0,0 +1,103 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: HCl +* Basis: ECP +* Symmetry: C2v +* Features tested: SEW,FFPT,SCF,MBPT2,RASSCF,CASPT2,SEW(prop) +* Responsible person: B. O. Roos 041227 +* Comments: Test of ECP +*------------------------------------------------------------------------------- +>export MOLCAS_PRINT=VERBOSE + &SEWARD &END +Title + HCl molecule +Symmetry +X Y +Basis set +Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ. +Cl 0.00000 0.00000 2.40000 +End of basis +Basis set +H.ANO-L...3s2p. +H 0.00000 0.00000 0.00000 +End of basis +ECPShow +End of input +*&GUESSORB +*------------------------------------------------------------------------------- + &FFPT &END +TITLE + Add a small electric field in the z direction +DIPO +Z 0.001 +END OF INPUT +*------------------------------------------------------------------------------- + &SCF &END +Title + HCl molecule +Occupied + 2 1 1 0 +End of input +*------------------------------------------------------------------------------- + &MBPT2 &END +Title + HCl molecule +Deleted + 0 0 0 0 +End of Input +*------------------------------------------------------------------------------- + &RASSCF &END +Title + HCl molecule +Symmetry + 1 +Spin + 1 +nActEl + 6 0 0 +CIroot +1 1 +1 +Inactive + 1 0 0 0 +Ras2 + 2 2 2 0 +LumOrb +Thrs +1.0E-10 1.0E-7 1.0E-7 +Iter +50,25 +End of input +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + HCl +MaxIterations +20 +IPEA +0.0 +End of input +*------------------------------------------------------------------------------- +>>LINK $Project.ScfOrb INPORB + &SEWARD &END +Title + HCl molecule +Symmetry +X Y +Basis set +Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ. +Cl 0.00000 0.00000 2.40000 +End of basis +Basis set +H.ANO-L...3s2p. +H 0.00000 0.00000 0.00000 +End of basis +Vectors +OrbContributions +EFLD + 0 +Multipoles + 3 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test011.input b/test/examples/inputs/test011.input new file mode 100644 index 0000000000000000000000000000000000000000..92c71d43c4bdbbd76abdd42b429a442d966ef864 --- /dev/null +++ b/test/examples/inputs/test011.input @@ -0,0 +1,121 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH4 +* Basis: Primitive inline +* Symmetry: D2 +* Features tested: SEW,SCF,MOTRA,GUGA,MRCI,GENANO +* Responsible person: B. O. Roos 041227 +* Comments: Test of GENANO +*------------------------------------------------------------------------------- + &SEWARD &END +Title + Methane molecule +Symmetry +xy yz +Basis set +C..... / inline + 6.0 2 + 9 9 +5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490 +.51190000 .15659000 +1. 0. 0. 0. 0. 0. 0. 0. 0. +0. 1. 0. 0. 0. 0. 0. 0. 0. +0. 0. 1. 0. 0. 0. 0. 0. 0. +0. 0. 0. 1. 0. 0. 0. 0. 0. +0. 0. 0. 0. 1. 0. 0. 0. 0. +0. 0. 0. 0. 0. 1. 0. 0. 0. +0. 0. 0. 0. 0. 0. 1. 0. 0. +0. 0. 0. 0. 0. 0. 0. 1. 0. +0. 0. 0. 0. 0. 0. 0. 0. 1. + 5 5 +18.841800 4.1592400 1.2067100 .38554000 .12194000 +1. 0. 0. 0. 0. +0. 1. 0. 0. 0. +0. 0. 1. 0. 0. +0. 0. 0. 1. 0. +0. 0. 0. 0. 1. + 3 3 +1.2838000 .34400000 .09220000 +1. 0. 0. +0. 1. 0. +0. 0. 1. +C 0.000000 0.000000 0.000000 +End of basis +Basis set +H..... / inline + 1.0 1 + 6 6 +82.636374 12.409558 2.8238540 .79767000 .25805300 .08989100 +1. 0. 0. 0. 0. 0. +0. 1. 0. 0. 0. 0. +0. 0. 1. 0. 0. 0. +0. 0. 0. 1. 0. 0. +0. 0. 0. 0. 1. 0. +0. 0. 0. 0. 0. 1. + 3 3 +1.6625000 .41560000 .10390000 +1. 0. 0. +0. 1. 0. +0. 0. 1. +H 1.190 1.190 1.190 +End of basis +End of input +*----------------------------------------------------------------------- + &SCF &END +Title + Methane molecule, start orbitals +ITERATIONS + 20, 20 +Occupied + 2 1 1 1 +End of input +*----------------------------------------------------------------------- + &MOTRA &END +Title + Methane molecule. +LumOrb +End of input +*----------------------------------------------------------------------- + &GUGA &END +Title + Methane molecule. +Electrons + 8 +Spin + 1 +Symmetry + 4 +Inactive + 1 1 1 1 +Active + 0 0 0 0 +CiAll + 1 +End of Input +*----------------------------------------------------------------------- + &MRCI &END +Title + Methane molecule +SDCI +End of input +*----------------------------------------------------------------------- +>>RM $Project.OrdInt +*----------------------------------------------------------------------- +>>LINK -force $Project.OneInt ONE001 +>>LINK -force $Project.OneInt ONE002 +>>LINK -force $Project.RunFile RUN001 +>>LINK -force $Project.RunFile RUN002 +>>LINK -force $Project.ScfOrb NAT001 +>>LINK -force $Project.CiOrb NAT002 + &GENANO &END +Title + Carbon atom +Project +sets + 2 +Center +C +Weights + 0.5 0.5 +end of input +*----------------------------------------------------------------------- diff --git a/test/examples/inputs/test012.input b/test/examples/inputs/test012.input new file mode 100644 index 0000000000000000000000000000000000000000..6179fa3e87790a030bc5fcfd50c78d810687c867 --- /dev/null +++ b/test/examples/inputs/test012.input @@ -0,0 +1,128 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: C +* Basis: Primitive inline +* Symmetry: D2h +* Features tested: SEW,SCF,MOTRA,GUGA,MRCI,GENANO +* Responsible person: B. O. Roos 041227 +* Comments: Test of GENANO +*------------------------------------------------------------------------------- + &SEWARD &END +Title + Carbon atom +Symmetry +x y z +Basis set +C..... / inline + 6.0 2 + 10 10 +5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490 +.51190000 .15659000 .05480600 +1. 0. 0. 0. 0. 0. 0. 0. 0. 0. +0. 1. 0. 0. 0. 0. 0. 0. 0. 0. +0. 0. 1. 0. 0. 0. 0. 0. 0. 0. +0. 0. 0. 1. 0. 0. 0. 0. 0. 0. +0. 0. 0. 0. 1. 0. 0. 0. 0. 0. +0. 0. 0. 0. 0. 1. 0. 0. 0. 0. +0. 0. 0. 0. 0. 0. 1. 0. 0. 0. +0. 0. 0. 0. 0. 0. 0. 1. 0. 0. +0. 0. 0. 0. 0. 0. 0. 0. 1. 0. +0. 0. 0. 0. 0. 0. 0. 0. 0. 1. + 6 6 +18.841800 4.1592400 1.2067100 .38554000 .12194000 .04267900 +1. 0. 0. 0. 0. 0. +0. 1. 0. 0. 0. 0. +0. 0. 1. 0. 0. 0. +0. 0. 0. 1. 0. 0. +0. 0. 0. 0. 1. 0. +0. 0. 0. 0. 0. 1. + 3 3 +1.2838000 .34400000 .09220000 +1. 0. 0. +0. 1. 0. +0. 0. 1. +C 0.000000 0.000000 0.000000 +End of basis +End of input +*----------------------------------------------------------------------- + &SCF &END +Title + Carbon atom, start orbitals +ITERATIONS + 20, 20 +Occupied + 2 0 0 0 0 0 0 0 +End of input +*----------------------------------------------------------------------- + &RASSCF &END +Title + Carbon atom. +Symmetry + 4 +Spin + 3 +nActEl + 2 0 0 +Frozen + 0 0 0 0 0 0 0 0 +Inactive + 2 0 0 0 0 0 0 0 +Ras2 + 0 1 1 0 0 0 0 0 +LevShft + 0.00 +LumOrb +Thrs + 0.1d-8 0.1d-4 0.1d-4 +End of input +*----------------------------------------------------------------------- + &MOTRA &END +Title + Carbon atom. +LumOrb +End of input +*----------------------------------------------------------------------- + &GUGA &END +Title + Carbon atom. +Electrons + 4 +Spin + 3 +Symmetry + 8 +Inactive + 1 0 0 0 0 0 0 0 +Active + 0 1 1 0 0 0 0 0 +CiAll + 4 +End of Input +*----------------------------------------------------------------------- + &MRCI &END +Title + Carbon atom +SDCI +End of input +*----------------------------------------------------------------------- +>>RM $Project.OrdInt +*----------------------------------------------------------------------- +>>LINK -force $Project.RunFile RUN001 +>>LINK -force $Project.RunFile RUN002 +>>LINK -force $Project.OneInt ONE001 +>>LINK -force $Project.OneInt ONE002 +>>LINK -force $Project.RasOrb NAT001 +>>LINK -force $Project.CiOrb NAT002 + &GENANO &END +Title + Carbon atom +Project +sets + 2 +Center +C +Weights + 0.5 0.5 +end of input +!rm -f ONE* NAT* +*----------------------------------------------------------------------- diff --git a/test/examples/inputs/test013.input b/test/examples/inputs/test013.input new file mode 100644 index 0000000000000000000000000000000000000000..aa6c0e5493e85c87722fb9d63a61b1b8a98008fe --- /dev/null +++ b/test/examples/inputs/test013.input @@ -0,0 +1,25 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2O +* Basis: CC-PVTZ +* Symmetry: C1 +* Features tested: SEW,SCF,GRID_IT,LOPROP +* Responsible person: B. O. Roos 041227 +* Comments: Test of GRID_IT and LOPROP +*------------------------------------------------------------------------------- + &SEWARD &END +Basis set +H.cc-pvtz.... +H1 -0.783975899 0.000000000 -0.184686472 Angstrom +H2 0.783975899 0.000000000 -0.184686472 Angstrom +End of basis +Basis set +O.cc-pvtz.... +O 0.0 0.0 .369372944 Angstrom +End of basis +End of input +*------------------------------------------------------------------------------- + &GRID_IT &END +SPAR +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test014.input b/test/examples/inputs/test014.input new file mode 100644 index 0000000000000000000000000000000000000000..70af423498415ad3bb1d519f070e985eaae132d1 --- /dev/null +++ b/test/examples/inputs/test014.input @@ -0,0 +1,59 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: NH3 +* Basis: ANO-S DZP +* Symmetry: C1 +* Features tested: SEW,GUESSORB,RASSCF,LOPROP +* Responsible person: B. O. Roos 041227 +* Comments: Test of LOPROP +*------------------------------------------------------------------------------- + &SEWARD &END +Title + Ammonia +PkThrs +1.0d-9 +Basis set +H.ANO-S...2s1p. +H1 0.940000 0.000000 0.360000 /Angstrom +H2 -0.470000 0.814064 0.360000 /Angstrom +H3 -0.470000 -0.814064 0.360000 /Angstrom +End of basis + +Basis set +N.ANO-S...3s2p1d. +N4 0.000000 0.000000 0.000000 /Angstrom +End of basis + +End of input +*------------------------------------------------------------------------------- +*&GUESSORB &END +*------------------------------------------------------------------------------- + &SCF &END +Occupied + 5 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title + Ammonia +Symmetry + 1 +Spin + 1 +nActEl + 8 0 0 +Inactive + 1 +Ras2 + 7 +Tight + 1.0-9 0.0001 +End of input +*------------------------------------------------------------------------------- + &LoProp &End +Expansion +Midpoint +NoField +End of Input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test015.input b/test/examples/inputs/test015.input new file mode 100644 index 0000000000000000000000000000000000000000..a7256032e03e7bf2f3eb221ee938d278e0beace8 --- /dev/null +++ b/test/examples/inputs/test015.input @@ -0,0 +1,64 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Benzene C6H6 +* Basis: STO-3G +* Symmetry: C1 +* Features tested: SEW,SCF,RASSCF,MCKINLEY,MCLR +* Responsible person: B. O. Roos 041227 +* Comments: Test of MckKinley and MCLR +*------------------------------------------------------------------------------- + &SEWARD &END +Title +Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + +Symmetry +x y z +Basis set +C.STO-3G.... +C1 -2.29959 -1.32767 0.00000 +C2 0.00000 2.65533 0.00000 +End of basis + +Basis set +H.STO-3G.... +H1 -4.07081 -2.35028 0.00000 +H2 0.00000 4.70057 0.00000 +End of basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +Title +Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 +ITERATIONS + 20 +Occupied +6 4 5 3 1 1 1 0 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title +Benzene Singlet +Symmetry + 1 +Spin + 1 +Nactel + 6 0 0 +Inactive Orbitals +6 4 5 3 0 0 0 0 +Ras2 Orbitals +0 0 0 0 2 1 2 1 +LumOrb +Iter +50,25 +CIMX +20 +End of Input +*------------------------------------------------------------------------------- + &MCKINLEY &END +PERT +HESS +end of input +*&MCLR +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test016.input b/test/examples/inputs/test016.input new file mode 100644 index 0000000000000000000000000000000000000000..aea7a69f526f228ece1f47fc457aac3bc14a0523 --- /dev/null +++ b/test/examples/inputs/test016.input @@ -0,0 +1,134 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2 +* Basis: - +* Symmetry: - +* Features tested: VIBROT +* Responsible person: B. O. Roos 041227 +* Comments: Test of VIBROT, spectroscopic constants and trans. mom. +*------------------------------------------------------------------------------- +* Ground state, 1Sg+ +*------------------------------------------------------------------------------- + &VIBROT &END +RoVibrational spectrum +Title + H2 1Sg+ +Atoms +0 H 0 H +Potential +0.800 -1.01861680 +1.000 -1.12334182 +1.100 -1.14893328 +1.200 -1.16386650 +1.300 -1.17132170 +1.400 -1.17348513 +1.500 -1.17189290 +1.600 -1.16764454 +1.700 -1.16153973 +1.800 -1.15416786 +1.900 -1.14596802 +2.000 -1.13727000 +2.100 -1.12832304 +2.200 -1.11931621 +2.400 -1.10166363 +2.800 -1.07005364 +3.200 -1.04530454 +3.600 -1.02767731 +4.000 -1.01612682 +5.000 -1.00367427 +6.000 -1.00077274 +10.00 -0.99997057 +Grid +450 +Range +0.4 5.0 +Vibrations +3 +Rotations +0 3 +Orbital +0 +End of input +*--- +>>COPY $Project.VibWvs $Project.VibWvs_GS +*------------------------------------------------------------------------------- +* Check ground state +*------------------------------------------------------------------------------- + &VIBROT &END +RoVibrational spectrum +Title + H2 1Pu +Atoms +0 H 0 H +Potential +0.800 -0.42551985 +1.000 -0.57191384 +1.100 -0.61602598 +1.200 -0.64805116 +1.300 -0.67126306 +1.400 -0.68794049 +1.500 -0.69970706 +1.600 -0.70774314 +1.700 -0.71292179 +1.800 -0.71589877 +1.900 -0.71717290 +2.000 -0.71712800 +2.100 -0.71606216 +2.200 -0.71420874 +2.400 -0.70883728 +2.800 -0.69461676 +3.200 -0.67921291 +3.600 -0.66464735 +4.000 -0.65175468 +5.000 -0.62788932 +6.000 -0.61403297 +10.00 -0.59852060 +Grid +450 +Range +0.4 5.0 +Vibrations +3 +Rotations +1 4 +Orbital +1 +End of input +*--- +>>COPY $Project.VibWvs $Project.VibWvs_XS +*------------------------------------------------------------------------------- +* Check excited state +*------------------------------------------------------------------------------- +>>LINK $Project.VibWvs_GS VIBWVS1 +>>LINK $Project.VibWvs_XS VIBWVS2 +*------------------------------------------------------------------------------- + &VIBROT &END +Transition moments +Observable +Dipole Moment +0.800 0.57938359 +1.000 0.62852037 +1.100 0.65216622 +1.200 0.67506184 +1.300 0.69709869 +1.400 0.71821433 +1.500 0.73833904 +1.600 0.75741713 +1.700 0.77538706 +1.800 0.79219774 +1.900 0.80778988 +2.000 0.82211035 +2.100 0.83510594 +2.200 0.84672733 +2.400 0.86565481 +2.800 0.88532063 +3.200 0.88056207 +3.600 0.85474708 +4.000 0.81515210 +5.000 0.70549066 +6.000 0.62103112 +10.00 0.46501146 +End of Input +*------------------------------------------------------------------------------- +* Check excited state +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test017.input b/test/examples/inputs/test017.input new file mode 100644 index 0000000000000000000000000000000000000000..d879a44fd75aa1f06b7b16e0cc1f4d6108a22673 --- /dev/null +++ b/test/examples/inputs/test017.input @@ -0,0 +1,38 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH4 +* Basis: cc-pVDZ +* Symmetry: C2v +* Features tested: SEW,SCF(DFT),ALASKA,SLAPAF +* Responsible person: B. O. Roos 041230 +* Comments: DFT Geometry optimization +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< +>export MOLCAS_PRINT=VERBOSE + &SEWARD &END +Symmetry +x z +Basis Set +C.cc-pVDZ.... +C 0.0 0.0 0.0 +End of Basis +Basis Set +H.cc-pVDZ.... +HA 1.67103 -1.18160 0.0000000000 +HB 0.0000000000 1.18160 1.67103 +End of Basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +KSDFT +B3LYP +End of Input +*------------------------------------------------------------------------------- + &ALASKA &END +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +End of Input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test018.input b/test/examples/inputs/test018.input new file mode 100644 index 0000000000000000000000000000000000000000..dd7535a3dc8cc60c7ee9fbc444ba71753346548f --- /dev/null +++ b/test/examples/inputs/test018.input @@ -0,0 +1,179 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: NH3 +* Basis: ANO-S(DZ) +* Symmetry: Cs +* Features tested: SEW,SCF,RASSCF,ALASKA,SLAPAF,CASPT2,MOTRA,GUGA,MRCI +* Responsible person: B. O. Roos 041227 +* Comments: Geometry optimization of NH3 plus CASPT2 and MRCI +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Title + NH3, pyramidal +Symmetry + Y +PkThrs +1.0E-10 +SDipole +Basis Set +N.ANO-S...3s2p. +N -.0182465710 .0000000000 .1530787903 +End of Basis +Basis set +H.ANO-S...2s. +H1 2.0029049346 .0000000000 -.7247443064 +H2 -.9431621088 1.6403731641 -.7010927419 +End of Basis +End of Input +*------------------------------------------------------------------------------- +>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< + &SCF &END +Title + NH3, pyramidal +Occupied + 4 1 +Iterations +40 +End of Input +>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- + &RASSCF &END +Title + NH3, pyramidal +Symmetry +1 +Spin +1 +Nactel + 8 0 0 +CIROOT + 1 1 + 1 +INACTIVE ORBITALS + 1 0 +RAS2 ORBITALS + 5 2 +*LUMORB +ITER +40,20 +CIMX +20 +*print +*6 1 1 5 5 5 1 1 1 1 +END OF INPUT +*------------------------------------------------------------------------------- + &ALASKA &END +End of input +*------------------------------------------------------------------------------- + &SLAPAF &END +Internal coordinates +r1 = Bond N H1 +r2 = Bond N H2 +t1 = Angle H1 N H2 +t2 = Angle H2 N H2(Y) +Vary +b = 1.0 r1 + 1.0 r2 +a = 1.0 t1 + 1.0 t2 +Fixed +b = 1.0 r1 - 1.0 r2 +a = 1.0 t1 - 1.0 t2 +End of internal +Iterations +20 +End of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- +>>RM $Project.RasOrb +>>RM $Project.RunFile +*------------------------------------------------------------------------------- + &SEWARD &END +Title + NH3, pyramidal +Symmetry + Y +PkThrs +1.0E-10 +SDipole +Basis Set +N.ANO-S...3s2p. +N .0000000000 .0000000000 .2421147853 +End of Basis +Basis set +H.ANO-S...2s. +H1 1.7774473205 .0000000000 -.5649344992 +H2 -.8887236786 1.5393145229 -.5649344990 +End of Basis +End of Input +*------------------------------------------------------------------------------- + &GUESSORB &END +End of Input +*------------------------------------------------------------------------------- + &RASSCF &END +Title + NH3, pyramidal +Symmetry +1 +Spin +1 +Nactel + 8 0 0 +CIROOT + 1 1 + 1 +INACTIVE ORBITALS + 1 0 +RAS2 ORBITALS + 5 2 +LumOrb +ITER +40,20 +CIMX +20 +END OF INPUT +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + NH3 +MaxIterations +20 +IPEA +0.0 +End of input +*------------------------------------------------------------------------------- + &MOTRA &END +Title + NH3 +JobIph +End of input +*------------------------------------------------------------------------------- + &GUGA &END +Title + NH3 +Electrons + 8 +Spin + 1 +Symmetry + 2 +Inactive + 1 0 +Active + 3 1 +CiAll + 1 +End of Input +*------------------------------------------------------------------------------- + &MRCI &END +Title +NH3 +SDCI +End of input +*------------------------------------------------------------------------------- + &MRCI &END +Title +NH3 +ACPF +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test019.input b/test/examples/inputs/test019.input new file mode 100644 index 0000000000000000000000000000000000000000..d110640e735768ce3b224fbf0652861f28430652 --- /dev/null +++ b/test/examples/inputs/test019.input @@ -0,0 +1,41 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: C4H8 +* Basis: STO-3G +* Symmetry: D2h +* Features tested: SEW,SCF,ALASKA,SLAPAF +* Responsible person: B. O. Roos 041227 +* Comments: SCF Geometry optimization +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + + &SEWARD &END +Direct +Symmetry +z y x +Basis set +C.STO-3G.... +C 1.4778679048 1.4778679070 0.0000000000 +End of Basis +Basis set +H.STO-3G.... +H 2.3144343968 2.3144344233 1.6682709799 +End of Basis +End of Input +*------------------------------------------------------------------------------- + &SCF &END +Iterations +20 +Core +End of Input +*------------------------------------------------------------------------------- + &ALASKA &END +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +20 +End of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test020.input b/test/examples/inputs/test020.input new file mode 100644 index 0000000000000000000000000000000000000000..608d04c5396d5e20b3fa85ca141c67d357635217 --- /dev/null +++ b/test/examples/inputs/test020.input @@ -0,0 +1,42 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: C4H8 +* Basis: cc-pVDZ +* Symmetry: C2v +* Features tested: SEW,SCF,ALASKA,SLAPAF,MCKINLEY,MCLR +* Responsible person: B. O. Roos 041227 +* Comments: SCF Geometry optimization +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Symmetry +x z +Basis Set +C.cc-pVDZ.... +C 0.0 0.0 0.0 +End of Basis +Basis Set +*H.STO-3G.... +H.cc-pVDZ.... +HA 1.67103 -1.18160 0.0000000000 +HB 0.0000000000 1.18160 1.67103 +End of Basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +End of Input +*------------------------------------------------------------------------------- + &ALASKA &END +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +End of Input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- + &MCKINLEY &END +Perturbation +Hessian +End of Input +*&MCLR +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test021.input b/test/examples/inputs/test021.input new file mode 100644 index 0000000000000000000000000000000000000000..cdbf4b9e4e90358a7ba9aadd03ac1bd3d52ee281 --- /dev/null +++ b/test/examples/inputs/test021.input @@ -0,0 +1,49 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: C6H6 +* Basis: STO-3G +* Symmetry: D2h +* Features tested: SEW,SCF(SD),ALASKA,SLAPAF +* Responsible person: B. O. Roos 041227 +* Comments: SCF Geometry optimization +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Direct +Title +Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 +Symmetry +x y z +Basis set +C.STO-3G.... +C1 -2.2605736462 -1.3103305507 0.0000000000 +C2 0.0000000000 2.6246282999 0.0000000000 +End of basis +Basis set +H.STO-3G.... +H1 -4.0412986136 -2.3332873280 0.0000000000 +H2 0.0000000000 4.6664641520 0.0000000000 +End of basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +Title +Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 +Core +ITERATIONS +20 +Occupied +6 4 5 3 1 1 1 0 +End of input +*------------------------------------------------------------------------------- + &ALASKA &END +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +10 +End of Input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test022.input b/test/examples/inputs/test022.input new file mode 100644 index 0000000000000000000000000000000000000000..029f3876a868dc7219c4dde3e2d639933303d383 --- /dev/null +++ b/test/examples/inputs/test022.input @@ -0,0 +1,44 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH3 radical +* Basis: cc-pVDZ +* Symmetry: C2v +* Features tested: SEW,SCF(DFT),ALASKA,SLAPAF +* Responsible person: B. O. Roos 041230 +* Comments: UDFT Geometry optimization +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Title +CH3 radical +Basis +C.cc-pVDZ..... +C -0.003843 -0.000003 2.801520 +End of Basis +Basis +H.cc-pVDZ..... +H1 2.056830 -0.000000 2.803548 +H2 -1.034220 -1.784587 2.801321 +H5 -1.034194 1.784590 2.799763 +End of Basis +End of input +*------------------------------------------------------------------------------- +>> IF ( ITER = 1 ) << + &SCF &END +UHF +End of Input +>> ENDIF << + &SCF &END +UHF +KSDFT +B3LYP +End of Input +*------------------------------------------------------------------------------- + &ALASKA &END +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +End of Input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test023.input b/test/examples/inputs/test023.input new file mode 100644 index 0000000000000000000000000000000000000000..24c88b563ac0ecd00a6331f1cc593fa895b4b118 --- /dev/null +++ b/test/examples/inputs/test023.input @@ -0,0 +1,45 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH2O2 +* Basis: cc-pvdz +* Symmetry: Cs +* Features tested: SEW,SCF,ALASKA,SLAPAF +* Responsible person: B. O. Roos 041227 +* Comments: Optimization of a transition state +*------------------------------------------------------------------------------- +>>>>> do while <<<<< + &Seward &End +Symmetry +Y +Basis set +C.cc-pvDZ.... + C -0.723527 0.000000 -0.619435 +End of basis +Basis set +O.cc-pvDZ.... + O1 -0.588938 0.000000 1.727332 + O2 1.424047 0.000000 -1.575112 +End of basis +Basis set +H.cc-pvDZ.... + H1 -2.475589 0.000000 -1.686858 + H2 1.657674 0.000000 0.832076 +End of basis +End of Input +*------------------------------------------------------------------------------- + &SCF &End +End of Input +*------------------------------------------------------------------------------- + &Alaska &End +End of Input +*------------------------------------------------------------------------------- + &Slapaf &End +Constaint +r = bond O1 H2 +Value +r = 1.3 Angstrom +End of Constraints +FindTS +End of Input +>>>>>> ENDDO <<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test024.input b/test/examples/inputs/test024.input new file mode 100644 index 0000000000000000000000000000000000000000..c05529c595cc30c22dc4689785943fb6b846e6db --- /dev/null +++ b/test/examples/inputs/test024.input @@ -0,0 +1,50 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH4 +* Basis: cc-pvtz +* Symmetry: Cs +* Features tested: SEW(RF),SCF,ALASKA,SLAPAF +* Responsible person: B. O. Roos 041227 +* Comments: Optimization in a spherical cavity +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Title + Methane +Symmetry +x z +Basis Set +C.cc-pvtz.... +C 0.0000000000 0.0000000000 0.0000000000 +End of Basis +Basis set +H.cc-pvtz.... +H1 1.6697061480 1.1805944300 0.0000000000 +H2 0.0000000000 -1.1805944300 1.6697061480 +End of Basis +WellInt + 4 + 1.0 5.0 6.75 + 1.0 3.5 7.75 + 1.0 2.0 9.75 + 1.0 1.0 11.75 +RF-input +Reaction field + 80.0 4.75 4 +End of RF-input +End of Input +*------------------------------------------------------------------------------- + &SCF &END +End of input +*------------------------------------------------------------------------------- + &ALASKA &END +End of input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +20 +End of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test025.input b/test/examples/inputs/test025.input new file mode 100644 index 0000000000000000000000000000000000000000..bf5417c84701358ec4eaba824863649b6a47385d --- /dev/null +++ b/test/examples/inputs/test025.input @@ -0,0 +1,43 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: C2H4O (acetaldehyde) +* Basis: cc-pvtz +* Symmetry: Cs +* Features tested: SEW(PCM),SCF +* Responsible person: B. O. Roos 041227 +* Comments: Test of the PCM model +*------------------------------------------------------------------------------- + &SEWARD &END +Title +acetaldehyde +Basis set +H.ANO-S...2s. +H1 0.0151760290 0.0000088544 -2.9110013387 +H2 -2.0873396672 0.0000037621 2.5902220967 +H3 -3.4601725077 -1.6628370597 0.0320271859 +H4 -3.4601679801 1.6628382651 0.0320205364 +End of basis +Basis set +C.ANO-S...3s2p. +C5 0.1727682300 -0.0000045651 -0.8301598059 +C6 -2.3763311896 0.0000001634 0.5600567139 +End of basis +Basis set +O.ANO-S...3s2p. +O 2.2198078005 0.0000024315 0.2188182082 +End of basis +RF-Input +PCM-model +End of RF-Input +END OF INPUT +*------------------------------------------------------------------------------- + &SCF &END +Title +aceton +ITERATIONS + 50 +Occupied +12 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test026.input b/test/examples/inputs/test026.input new file mode 100644 index 0000000000000000000000000000000000000000..2e051e6119899d35f945db9e6f6f800d014c60af --- /dev/null +++ b/test/examples/inputs/test026.input @@ -0,0 +1,69 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2CO (formaldehyde) +* Basis: STO-3G +* Symmetry: C2v +* Features tested: SEW(PCM),SCF,RASSCF,CASPT2 +* Responsible person: B. O. Roos 041227 +* Comments: Test of the PCM model in RASSCF +*------------------------------------------------------------------------------- + &SEWARD &END +Title +formaldehyde +Symmetry + x y +Basis set +H.STO-3G.... + H1 0.000000 0.924258 -1.100293 /Angstrom +End of basis +Basis set +C.STO-3G.... +C3 0.000000 0.000000 -0.519589 /Angstrom +End of basis +Basis set +O.STO-3G.... +O 0.000000 0.000000 0.664765 /Angstrom +End of basis +RF-input +PCM-model +solvent +water +end of rf-input +End of input +*------------------------------------------------------------------------------- + &SCF &END +Title +formaldehyde +ITERATIONS +50 +Occupied +5 1 2 0 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title +h2co +nActEl +2 0 0 +Symmetry +1 +Inactive +5 0 2 0 +Ras2 +0 1 0 0 +CiRoot +1 1 +1 +Iter +100,20 +LumOrb +End of input +*------------------------------------------------------------------------------- + &CASPT2 &End +Maxiterations +20 +Convergence +1.0D-8 +RFPert +End of Input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test027.input b/test/examples/inputs/test027.input new file mode 100644 index 0000000000000000000000000000000000000000..08683094a0d6997e491c1c1e248a98afc7f438bb --- /dev/null +++ b/test/examples/inputs/test027.input @@ -0,0 +1,104 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2CO (formaldehyde) +* Basis: STO-3G +* Symmetry: C2v +* Features tested: SEW(PCM),SCF,RASSCF(noneq) +* Responsible person: B. O. Roos 041227 +* Comments: Test of the PCM model in RASSCF for non equilibirum excited state +*------------------------------------------------------------------------------- + &SEWARD &END +Title +formaldehyde +Symmetry + x y +Basis set +H.STO-3G.... + H1 0.000000 0.924258 -1.100293 /Angstrom +End of basis +Basis set +C.STO-3G.... +C3 0.000000 0.000000 -0.519589 /Angstrom +End of basis +Basis set +O.STO-3G.... +O 0.000000 0.000000 0.664765 /Angstrom +End of basis +RF-input +PCM-model +solvent +water +end of rf-input +End of input +*------------------------------------------------------------------------------- + &SCF &END +Title +formaldehyde +ITERATIONS +50 +Occupied +5 1 2 0 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title +h2co +nActEl +6 0 0 +Symmetry +1 +Inactive +4 0 1 0 +Ras2 +2 2 2 0 +CiRoot +1 1 +1 +Iter +100,20 +LumOrb +End of input +*------------------------------------------------------------------------------- +>>COPY $Project.JobIph $Project.JobOld + &RASSCF &END +Title +h2co +nActEl +6 0 0 +Symmetry +4 +Inactive +4 0 1 0 +Ras2 +2 2 2 0 +CiRoot +1 1 +1 +Iter +100,20 +JOBIPH +NonEq +*CIRestart +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title +h2co +nActEl +6 0 0 +Symmetry +4 +Inactive +4 0 1 0 +Ras2 +2 2 2 0 +CiRoot +1 1 +1 +Iter +100,20 +JOBIPH +*NonEq +*CIRestart +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test028.input b/test/examples/inputs/test028.input new file mode 100644 index 0000000000000000000000000000000000000000..54dfb01c1c666bb671ee5138a6ed70bf54e0f1a6 --- /dev/null +++ b/test/examples/inputs/test028.input @@ -0,0 +1,67 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: DMABN +* Basis: STO-3G +* Symmetry: C2v +* Features tested SEWARD, SCF, Geometry, MP2 +* Responsible person: B. O. Roos 041227 +* Comments: Test of geometry OPT with SCF plus MP2 +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Title +p-Dimethylaminobenzonitrile molecule. +Symmetry + X XY +Basis set +N.STO-3G.... + N1 0.0000000000 0.0000000000 4.5928275159 + N2 0.0000000000 0.0000000000 -8.3326948433 +End of basis +Basis set +C.STO-3G.... + C1 0.0000000000 0.0000000000 1.9265071322 + C2 0.0000000000 2.2762794068 0.5584246705 + C3 0.0000000000 2.2665161283 -2.0459642728 + C4 0.0000000000 0.0000000000 -3.3919366317 + C5 0.0000000000 0.0000000000 -6.1469110395 + C6 0.0000000000 2.3945259050 5.9954206343 +End of basis +Basis set +H.STO-3G.... + H1 0.0000000000 4.0456237383 -3.0607302963 + H2 0.0000000000 4.0609385806 1.5389730285 + H3 0.0000000000 1.9885222168 8.0088364210 + H4 1.6723092841 3.5271086919 5.5696384608 +End of basis +End of Input +*------------------------------------------------------------------------------- + &SCF &END +TITLE + DMAminobenzonitrile molecule +OCCUPIED +20 2 12 5 +ITERATIONS +50 +OVLDELETE + 1.0D-8 +THRESHOLDS +0.5d-10 0.5d-7 0.5d-7 0.5d-5 +END OF INPUT +*------------------------------------------------------------------------------- + &ALASKA &END +End of input +*------------------------------------------------------------------------------- + &SLAPAF &END +end of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- + &MBPT2 &END +Title + DMABN molecule +THRESHOLDS + 1.0D-10 1.0D-10 1.0D-10 +End of Input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test029.input b/test/examples/inputs/test029.input new file mode 100644 index 0000000000000000000000000000000000000000..950f525a10a95705c21c7ba8747a067d7c97ca54 --- /dev/null +++ b/test/examples/inputs/test029.input @@ -0,0 +1,346 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: C4H6 (butadiene) +* Basis: ANO-L(DZ) +* Symmetry: C2h +* Features tested SEWARD, SCF, MP2, RASSCF,RASSI,CASPT2 +* Responsible person: B. O. Roos 041227 +* Comments: Test of geometry OPT with SCF plus MP2 +*------------------------------------------------------------------------------- + &SEWARD &END +Title + butadiene molecule +Symmetry + XY Z +Basis set +C.ANO-L...3s2p. +C1 -3.2886930 -1.1650250 0.0000000 Bohr +C2 -0.7508076 -1.1650250 0.0000000 Bohr +End of basis +Basis set +H.ANO-L...2s. +H1 -4.3067080 0.6343050 0.0000000 Bohr +H2 -4.3067080 -2.9643550 0.0000000 Bohr +H3 0.2672040 -2.9643550 0.0000000 Bohr +End of basis +End of Input +*------------------------------------------------------------------------------- + &SCF &END +TITLE + butadiene molecule +OCCUPIED +7 6 1 1 +ITERATIONS +40 +END OF INPUT + + &MBPT2 &END +Title + tButa molecule +End of Input +*------------------------------------------------------------------------------- +!ln -fs $Project.11Ag.JobIph JOBIPH + &RASSCF &END +TITLE + butadiene molecule 11Ag +SYMMETRY + 1 +SPIN + 1 +NACTEL + 4 0 0 +FROZEN + 2 2 0 0 +INACTIVE + 5 4 0 0 +RAS2 + 0 0 2 2 +ITER +50,25 +CIMX +25 +LUMORB +*JOBI +*thrs +*1.0D-8 1.0D-6 1.0D-6 +END OF INPUT +*------------------------------------------------------------------------------- +!rm -f JOBIPH +!ln -fs $Project.11Bu.JobIph JOBIPH + &RASSCF &END +TITLE + butadiene molecule 11Bu +SYMMETRY + 2 +SPIN + 1 +NACTEL + 4 0 0 +FROZEN + 2 2 0 0 +INACTIVE + 5 4 0 0 +RAS2 + 0 0 2 2 +ITER +50,25 +CIMX +25 +LUMORB +*JOBI +*thrs +*1.0D-8 1.0D-6 1.0D-6 +END OF INPUT +*------------------------------------------------------------------------------- +!rm -f JOBIPH +!ln -fs $Project.21Ag.JobIph JOBIPH + &RASSCF &END +TITLE + butadiene molecule average 1Ag +SYMMETRY + 1 +SPIN + 1 +NACTEL + 4 0 0 +FROZEN + 2 2 0 0 +INACTIVE + 5 4 0 0 +RAS2 + 0 0 2 2 +CIROOT +2 2 +1 2 +1 1 +LEVSHFT +0.5 +ITER +50,25 +CIMX +25 +LUMORB +*JOBI +*thrs +*1.0D-8 1.0D-6 1.0D-6 +END OF INPUT +!rm -f JOBIPH +*------------------------------------------------------------------------------- +!ln -fs $Project.11Ag.JobIph JOBIPH + &CASPT2 &END +Title + tButa +Maxit +30 +Lroot +1 +JACO +PACK +1.d-20 +Convergence +1.0D-7 +IPEA +0.0 +End of input + + &CASPT2 &END +Title + tButa +Maxit + 30 +Lroot + 1 +Shift + 0.1 +Convergence +1.0D-7 +IPEA +0.0 +End of input +!rm -f JOBIPH +*------------------------------------------------------------------------------- +!ln -fs $Project.11Bu.JobIph JOBIPH + &CASPT2 &END +Title + tButa +Maxit +30 +Lroot +1 +JACO +PACK +1.d-20 +Convergence +1.0D-7 +IPEA +0.0 +End of input + + &CASPT2 &END +Title + tButa +Maxit + 30 +Lroot + 1 +Shift + 0.1 +Convergence +1.0D-7 +IPEA +0.0 +End of input +!rm -f JOBIPH +*------------------------------------------------------------------------------- +!ln -fs $Project.21Ag.JobIph JOBIPH + &CASPT2 &END +Title + tButa +Maxit +30 +Lroot +2 +JACO +Convergence +1.0D-7 +IPEA +0.0 +End of input +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + tButa +Maxit + 30 +Lroot + 2 +Shift + 0.1 +Convergence +1.0D-7 +IPEA +0.0 +End of input +*------------------------------------------------------------------------------- +!ln -fs $Project.11Ag.JobIph JOB001 +!ln -fs $Project.11Bu.JobIph JOB002 + &RASSI &END +Nrofjobiphs + 2 1 1 + 1 + 1 +End of input +!rm -f JOB0?? +*------------------------------------------------------------------------------- + &RASSCF &END +TITLE + butadiene molecule 13Bu +SYMMETRY + 2 +SPIN + 3 +NACTEL + 4 0 0 +FROZEN + 2 2 0 0 +INACTIVE + 5 4 0 0 +RAS2 + 0 0 2 2 +ITER +50,25 +CIMX +25 +LUMORB +*JOBI +*thrs +*1.0D-8 1.0D-6 1.0D-6 +END OF INPUT +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + tButa +Maxit +30 +Lroot +1 +JACO +PACK +1.d-20 +Convergence +1.0D-7 +IPEA +0.0 +End of input +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + tButa +Maxit + 30 +Lroot + 1 +Shift + 0.1 +Convergence +1.0D-7 +IPEA +0.0 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +TITLE + butadiene molecule 23Bu +SYMMETRY + 2 +SPIN + 3 +NACTEL + 4 0 0 +FROZEN + 2 2 0 0 +INACTIVE + 5 4 0 0 +RAS2 + 0 0 2 2 +CIROot + 1 2 + 2 +ITER + 50,25 +CIMX + 25 +LUMORB +*thrs +*1.0D-8 1.0D-6 1.0D-6 +END OF INPUT +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + tButa +Maxit +30 +Lroot +2 +JACO +Convergence +1.0D-7 +IPEA +0.0 +End of input +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + tButa +Maxit + 30 +Lroot + 2 +Shift + 0.1 +Convergence +1.0D-7 +IPEA +0.0 +End of input + diff --git a/test/examples/inputs/test030.input b/test/examples/inputs/test030.input new file mode 100644 index 0000000000000000000000000000000000000000..0f8d947d102ebc65cab7a6f9b6fd7fa116b10c05 --- /dev/null +++ b/test/examples/inputs/test030.input @@ -0,0 +1,144 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: O4+ +* Basis: cc-pvdz +* Symmetry: C2v +* Features tested: SEWARD, SCF, Slapaf +* Responsible person: R. Lindh 2012-02-01 +* Comments: Test of tricky molecule optimized with constraint +*------------------------------------------------------------------------------- +*>> export MOLCAS_REDUCE_PRT=NO + &GATEWAY +SYMMETRY +Y +Basis Set +C .MOLPRO. / INLINE + 6.0 2 + 9 3 + 6665.000000000000, 1000.000000000000, 228.000000000000, 64.710000000000, 21.060000000000, 7.495000000000, + 2.797000000000, 0.521500000000, 0.159600000000, + 0.00069200017926601633, -0.00014600006422737084, 0.00000000000000000000, + 0.00532900138050375945, -0.00115400050766017786, 0.00000000000000000000, + 0.02707700701443052638, -0.00572500251850478065, 0.00000000000000000000, + 0.10171802635055007813, -0.02331201025526348503, 0.00000000000000000000, + 0.27474007117275334178, -0.06395502813466781566, 0.00000000000000000000, + 0.44856411620271874341, -0.14998106597866647793, 0.00000000000000000000, + 0.28507407384982708098, -0.12726205598427167698, 0.00000000000000000000, + 0.01520400393867126117, 0.54452923954565768394, 0.00000000000000000000, + -0.00319100082664430362, 0.58049625536802640369, 1.00000000000000000000, + 4 2 + 9.439000000000, 2.002000000000, 0.545600000000, 0.151700000000, + 0.03810902127060972894, 0.00000000000000000000, + 0.20948011692165438569, 0.00000000000000000000, + 0.50855728385204224118, 0.00000000000000000000, + 0.46884226168504050669, 1.00000000000000000000, + 1 1 + 0.550000000000, + 1.00000000000000000000, +C1 0.000000000000, 0.000000000000, 1.889726131422, +CHARGE + 6.00000000 +End of Basis +Basis Set +C .MOLPRO. / INLINE + 6.0 2 + 9 3 + 6665.000000000000, 1000.000000000000, 228.000000000000, 64.710000000000, 21.060000000000, 7.495000000000, + 2.797000000000, 0.521500000000, 0.159600000000, + 0.00069200017926601633, -0.00014600006422737084, 0.00000000000000000000, + 0.00532900138050375945, -0.00115400050766017786, 0.00000000000000000000, + 0.02707700701443052638, -0.00572500251850478065, 0.00000000000000000000, + 0.10171802635055007813, -0.02331201025526348503, 0.00000000000000000000, + 0.27474007117275334178, -0.06395502813466781566, 0.00000000000000000000, + 0.44856411620271874341, -0.14998106597866647793, 0.00000000000000000000, + 0.28507407384982708098, -0.12726205598427167698, 0.00000000000000000000, + 0.01520400393867126117, 0.54452923954565768394, 0.00000000000000000000, + -0.00319100082664430362, 0.58049625536802640369, 1.00000000000000000000, + 4 2 + 9.439000000000, 2.002000000000, 0.545600000000, 0.151700000000, + 0.03810902127060972894, 0.00000000000000000000, + 0.20948011692165438569, 0.00000000000000000000, + 0.50855728385204224118, 0.00000000000000000000, + 0.46884226168504050669, 1.00000000000000000000, + 1 1 + 0.550000000000, + 1.00000000000000000000, +C2 0.000000000000, 0.000000000000, 0.000000000000, +CHARGE + 6.00000000 +End of Basis +Basis Set +H .MOLPRO. / INLINE + 1.0 1 + 4 2 + 13.010000000000, 1.962000000000, 0.444600000000, 0.122000000000, + 0.01968498999094205407, 0.00000000000000000000, + 0.13797692984405443561, 0.00000000000000000000, + 0.47814775688031296852, 0.00000000000000000000, + 0.50123974513892788352, 1.00000000000000000000, + 1 1 + 0.727000000000, + 1.00000000000000000000, +H3 -0.377945226284, 1.889726131422, 3.779452262843, +CHARGE + 1.00000000 +End of Basis +Basis Set +O .MOLPRO. / INLINE + 8.0 2 + 9 3 + 11720.000000000000, 1759.000000000000, 400.800000000000, 113.700000000000, 37.030000000000, 13.270000000000, + 5.025000000000, 1.013000000000, 0.302300000000, + 0.00071000025026849301, -0.00016000001537983002, 0.00000000000000000000, + 0.00547000192812486900, -0.00126300012140453314, 0.00000000000000000000, + 0.02783700981228737908, -0.00626700060240871666, 0.00000000000000000000, + 0.10480003694103953715, -0.02571600247192317931, 0.00000000000000000000, + 0.28306209977676077827, -0.07092400681749415348, 0.00000000000000000000, + 0.44871915816933505283, -0.16541101589995665933, 0.00000000000000000000, + 0.27095209550809679078, -0.11695501124217512479, 0.00000000000000000000, + 0.01545800544880332993, 0.55736805357640684111, 0.00000000000000000000, + -0.00258500091118880893, 0.57275905505585045230, 1.00000000000000000000, + 4 2 + 17.700000000000, 3.854000000000, 1.046000000000, 0.275300000000, + 0.04301799242062655237, 0.00000000000000000000, + 0.22891295966764810266, 0.00000000000000000000, + 0.50872791036683484567, 0.00000000000000000000, + 0.46053091885870028888, 1.00000000000000000000, + 1 1 + 1.185000000000, + 1.00000000000000000000, +O4 0.000000000000, 0.000000000000, -1.889726131422, +CHARGE + 8.00000000 +End of Basis +Constraints + Bo0001 = Bond C1 C2 +Values + Bo0001 = 1.20000000 ANGSTROM +End of Constraints +End of Input + +>>> Do While + &Seward +THRESHOLD + 0.10000D-10 +CUTOFF + 0.10000D-13 + &SCF + + &Alaska + &Slapaf +CART +WIND + 5 +RATI +BFGS +THRS + 0.000001000000000 0.000010000000000 +MAXS + 0.300000000000000 +NOLI +ITER + 30 +End of Input +>>> END Do diff --git a/test/examples/inputs/test031.input b/test/examples/inputs/test031.input new file mode 100644 index 0000000000000000000000000000000000000000..8402a247da0fc337cce7f25e2b75d0f34ec6c550 --- /dev/null +++ b/test/examples/inputs/test031.input @@ -0,0 +1,186 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: O4+ +* Basis: cc-pvdz +* Symmetry: C2v +* Features tested: SEWARD(extra charges), SCF, RASSCF, RASSI, CASPT2 +* Responsible person: B. O. Roos 041227 +* Comments: Test of SEWARD with extra charges and RASSCF, RASSI +*------------------------------------------------------------------------------- + &SEWARD &END +Title +O4+ calculation RASSCF Energy: -294.85402103 +*Compute one- and two-electron integrals without extra charges +Symmetry +y z +Basis Set +O.cc-pVDZ.... +O' 2.6692580609 1.1276401844 0.0000000000 +O" -2.6692580609 1.1276401844 0.0000000000 +End of Basis +End of Input +*------------------------------------------------------------------------------- +!cp $Project.OneInt OneRef +!cp $Project.RunFile RunRef + &SCF &END +Occupation +*-- E x y xy z xz yz xyz +*-- 4 4 3 2 1 1 1 0 +*-- E y z yz + 8 4 2 2 +Iterations +30 40 +End of Input +*------------------------------------------------------------------------------- +!ln -fs $Project.ScfOrb INPORB + &SEWARD &END +Title +O4+ calculation RASSCF Energy: -294.85402103 +*One-electron integrals only with extra charge at (15.0,0.0,0.0) +Symmetry +y z +OneOnly +Basis Set +O.cc-pVDZ.... +O' 2.6692580609 1.1276401844 0.0000000000 +O" -2.6692580609 1.1276401844 0.0000000000 +End of Basis +XField +1 + 15.000 0.0 0.0 4.0 0.0 0.0 0.0 +End of Input +*------------------------------------------------------------------------------- +!ln -fs JOB001_ JOBIPH + &RASSCF &END +Thrs +1.0D-9 2.0D-3 2.0D-3 +Iterations +50 50 +LUMORB +NactEl +3 0 0 +InActive +*-- E y z yz + 8 4 2 0 +Ras2 +*-- E y z yz + 0 2 0 2 +Symmetry +2 +Spin +4 +End of input +!rm -f JOBIPH +*------------------------------------------------------------------------------- +!ln -fs OneRef ONEINT +!cp RunRef $Project.RunFile +!ln -fs JOB001_ JOBOLD +!ln -fs JOB001 JOBIPH + &RASSCF &END +Thrs +1.0D-9 2.0D-3 2.0D-3 +JOBIPH +CIRestart +NactEl +3 0 0 +InActive +*-- E y z yz + 8 4 2 0 +Ras2 +*-- E y z yz + 0 2 0 2 +Symmetry +2 +Spin +4 +Levsh +0.5 +Iterations +50 50 +End of input +!rm -f JOBOLD +!rm -f JOBIPH +!rm -f ONEINT +!rm -f $Project.RunFile +*------------------------------------------------------------------------------- +!rm $Project.OneInt + &SEWARD &END +Title +O4+ calculation RASSCF Energy: -294.85402103 +*One-electron integrals only with extra charge at (-15.0,0.0,0.0) +Symmetry +y z +OneOnly +Basis Set +O.cc-pVDZ.... +O' 2.6692580609 1.1276401844 0.0000000000 +O" -2.6692580609 1.1276401844 0.0000000000 +End of Basis +XField +1 +-15.000 0.0 0.0 4.0 0.0 0.0 0.0 +End of Input +*------------------------------------------------------------------------------- +!ln -fs JOB002_ JOBIPH + &RASSCF &END +Thrs +1.0D-9 2.0D-3 2.0D-3 +Iterations +50 50 +LUMORB +NactEl +3 0 0 +InActive +*-- E y z yz + 8 4 2 0 +Ras2 +*-- E y z yz + 0 2 0 2 +Symmetry + 2 +Spin +4 +End of input +!rm -f JOBIPH +*------------------------------------------------------------------------------- +!ln -fs OneRef ONEINT +!cp RunRef $Project.RunFile +!ln -fs JOB002_ JOBOLD +!ln -fs JOB002 JOBIPH + &RASSCF &END +Thrs +1.0D-9 2.0D-3 2.0D-3 +Iterations +50 50 +JobIph +CIRestart +NactEl +3 0 0 +InActive +*-- E y z yz + 8 4 2 0 +Ras2 +*-- E y z yz + 0 2 0 2 +Symmetry + 2 +Spin +4 +Levsh +0.5 +End of input +!rm -f JOBOLD +!rm -f JOBIPH +!rm -f ONEINT +!rm -f $Project.RunFile +*------------------------------------------------------------------------------- +!ln -fs OneRef ONEINT +!ln -fs RunRef RUNFILE + &RASSI &END +Nrofjobiphs + 2 1 1 + 1 + 1 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test032.input b/test/examples/inputs/test032.input new file mode 100644 index 0000000000000000000000000000000000000000..53908bff7fec4f660697222d6eb65611672c6a98 --- /dev/null +++ b/test/examples/inputs/test032.input @@ -0,0 +1,325 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: TiCl +* Basis: ECP/AIMP +* Symmetry: C2 +* Features tested: SEWARD(AIMP), RASSCF +* Responsible person: B. O. Roos 041227 +* Comments: Test of SEWARD with AIMP (Madrid) +*------------------------------------------------------------------------------- + &SEWARD &END +Title + TiCl C2 r(Ti-Cl)= 4.6000 +* Ti: QR[Mg] TIQR3F-PDS(9/51/51/3)-SO (711/411/3111/3) +* Cl: QR[Ne] CLQR-SP(7/61/1)-SO (511/4111/1) +Molecule +Symmetry +XY + +Basis set +Cl.ECP.Barandiaran.7s7p1d.3s4p1d.7e-CG-AIMP-SO. / inline +*-- +*-- +*-- CG-AIMP core[Ne] & valence basis set (7/5) from +*-- Z.Barandiaran, L.Seijo, Can.J.Chem. 70(1992)409. +*-- spin-orbit-correction of the valence basis set from +*-- L.Seijo, JCP 102(1995)8078. +*-- p and d polarization functions from +*-- S.Huzinaga (Editor), J.Andzelm, M.Klobukowski, E.Radzio, Y.Sakai, +*-- and H.Tatewaki, "Gaussian Basis Sets for Molecular Calculations" +*-- (Elsevier, Amsterdam, 1984). +*-- + 7.000000 2 + + 7 3 + 1624.206760 + 240.4285120 + 53.24486840 + 4.946716500 + 2.324416250 + .4905502010 + .1773858390 + .004739567470 / + .031842847200 / + .094806068900 / + -.312804805000 / + -.275363899000 / + .0 .713439129000 / + .0 .0 .475413978000 / + 7 4 + 92.97652070 + 21.13118850 + 6.008378930 + .7000661990 + .2638039870 + .9954937270E-01 + .4900000000E-01 + -1.84439911D-02 / + -8.74630901D-02 / + -1.82583701D-01 / + 4.29951570D-01 / + 0. 5.02339390D-01 / + 0. 0. 1.98211306D-01 / + 0. 0. 0. 1.000 / + 1 1 + .5140000000 + 1.000000000000 +*-- +*-- Core AIMP: CLQR-2P +*-- +*-- Local Potential Paramenters : (ECP convention) +*-- A(AIMP)=-Zeff*A(ECP) +M1 + 9 + 243528.2400 + 26351.96000 + 4889.395300 + 1187.063900 + 345.2973000 + 109.4725300 + 30.68129500 + 11.40798600 + 4.760681700 + + .017430648571 + .027528717143 + .053943637143 + .100170490000 + .163089857143 + .180702942857 + .287916442857 + .460338614286 + .137450081429 +M2 + 0 +COREREP + 1.0 +PROJOP + 1 + 8 2 + 210.615620 21.3540210 + 3929.000000 + 705.3000000 + 196.1000000 + 67.33000000 + 25.84000000 + 7.423000000 + 3.157000000 + 1.300000000 + .018581161000 .005141034900 + .093893853000 .028493392000 + .279931590000 .088917562000 + .451789300000 .201292530000 + .285603100000 .162635910000 + .027470973000 -.398034810000 + -.006334092300 -.621600190000 + .001429809800 -.135748510000 + 7 1 + 16.1543760 + 329.0000000 + 84.77000000 + 29.74000000 + 12.03100000 + 5.226000000 + 2.357000000 + .9951000000 + .007763960700 + .046290121000 + .156586320000 + .323457100000 + .402593980000 + .236866150000 + .034840559000 +*-- +Spectral Representation Operator +Valence primitive basis +Exchange +1stOrder Relativistic Correction +CLQR-2P +End of Spectral Representation Operator +Cl 0.0000 0.0000 0.0000 +End Of Basis + +Basis set +Ti.ECP.Barandiaran.9s6p6d3f.3s4p4d1f.10e-CG-AIMP-SO. / inline +*-- +*-- +*-- CG-AIMP core[Mg] & valence basis set (9/5/5) from +*-- Z.Barandiaran, L.Seijo, Can.J.Chem. 70(1992)409. +*-- spin-orbit-correction of the valence basis set from +*-- M.Casarrubios, L.Seijo, J.Mol.Struct(Theochem)426(1998)59. +*-- p polarization function from +*-- S.Huzinaga (Editor), J.Andzelm, M.Klobukowski, E.Radzio, Y.Sakai, +*-- and H.Tatewaki, "Gaussian Basis Sets for Molecular Calculations" +*-- (Elsevier, Amsterdam, 1984). +*-- d diffuse function from +*-- P.J.Hay, J.Chem.Phys. 66(1977)4377. +*-- _ + 10.000000 3 + + 9 3 + 2866.391570 + 419.2789180 + 92.74846200 + 8.663369800 + 3.459088960 + 1.463062870 + .5588778320 + .7828337980E-01 + .3025153260E-01 + -.001342063290 / + -.009074569810 / + -.027639455000 / + .117151695000 / + .083918874900 / + -.194231014000 / + -.357246998000 / + .0 .684717752000 / + .0 .0 .460793422000 / + 6 4 + 190.3145320 + 43.67077230 + 12.85323600 + 1.491738830 + .4988432200 + .7300000000E-01 + -1.98111195D-02 / + -1.02100229D-01 / + -2.35035036D-01 / + 0. 6.14288957D-01 / + 0. 0. 4.77307856D-01 / + 0. 0. 0. 1.000 / + 6 4 + 23.51654780 + 6.330513980 + 2.070363400 + .6865646910 + .2093152700 + .7200000000E-01 + 2.82563621D-02 / + 1.37382127D-01 / + 3.52539574D-01 / + 0. 4.86566792D-01 / + 0. 0. 3.31855310D-01 / + 0. 0. 0. 1.0000 / + 3 1 + 1.3935308 + 0.4997522 + 0.2139998 + 0.1737857 / + 0.5973381 / + 0.3929396 / +*-- _ +*-- Core AIMP: TIQR3F-3S +*-- _ +*-- Local Potential Paramenters : (ECP convention) +*-- A(AIMP)=-Zeff*A(ECP) +M1 + 10 + 265900.0000 + 31760.00000 + 6351.000000 + 1595.300000 + 473.7000000 + 147.5100000 + 43.10000000 + 17.14700000 + 3.561000000 + 1.463900000 + + .015863687000 + .023180023000 + .044827762000 + .082762486000 + .128275860000 + .137594620000 + .271557800000 + .313587050000 + .109200410000 + .073150294000 +M2 + 0 +COREREP + 1.0 +PROJOP + 1 + 10 3 + 369.039460 43.3198950 5.81154180 + 6908.000000 + 1218.900000 + 335.1000000 + 114.5600000 + 44.26000000 + 12.48000000 + 5.280000000 + 1.791000000 + .8609000000 + .3714000000 + .018567774000 .005418750400 .001956537600 + .093488432000 .030302941000 .010823446000 + .281334090000 .094507837000 .034632122000 + .451380950000 .216628090000 .080705233000 + .285569290000 .163246990000 .066706506000 + .028321321000 -.485793510000 -.256200260000 + -.009238411000 -.602352120000 -.499801640000 + .004368424600 -.080741968000 .241368470000 + -.002425073600 .013436823000 .756195570000 + .000796693160 -.003236153700 .253283210000 + 6 1 + 35.6586150 + 454.0000000 + 115.9000000 + 40.08000000 + 15.79000000 + 6.648000000 + 2.731000000 + .012199963000 + .071836821000 + .231613020000 + .424397130000 + .371255800000 + .085547308000 +*-- _ +Spectral Representation Operator +Valence primitive basis +Exchange +1stOrder Relativistic Correction +TIQR3F-3S +End of Spectral Representation Operator + +Ti 0.00000 0.00000 4.6000 +End Of Basis +End of Input +*------------------------------------------------------------------------------- +>>COPY $MOLCAS/Test/input/test032.RasOrb INPORB + &RASSCF &END +Title + TiCl C2 CASSCF [Ti3d, Ti4s, Ti4p-pi] 4Sig-.ave +* orbitals inactive: 3pTi, 3sCl, 3pCl +* orbitals active: 3dTi, 4sTi, 4p-piTi +Symmetry + 1 +Spin + 4 +nActEl + 3 0 0 +Inactive + 3 4 +Ras2 + 4 4 +LumOrb +MAXORB + 20 +Ciroot + 7 20 + 1 2 3 4 5 6 7 + 1 1 1 1 1 1 1 +Iterations + 40 20 +Levshft + 1.0 +Prwf + 0.01 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test033.input b/test/examples/inputs/test033.input new file mode 100644 index 0000000000000000000000000000000000000000..ba98651153c79a190ebf5d165e29c31bdd314119 --- /dev/null +++ b/test/examples/inputs/test033.input @@ -0,0 +1,60 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule:H2O +* Basis: ANO-L +* Symmetry: C2 +* Features tested: SEWARD, GUESSORB, RASSCF,MCLR(SA),ALASKA +* Responsible person: B. O. Roos 041227 +* Comments: Test of gradients for state average RASSCF +*------------------------------------------------------------------------------- + &SEWARD &END +Title +water +Symmetry +x z +Basis set +H.ANO-L...3s2p. + H 1.43445 1.110842 0.00000 +End of basis +Basis set +O.ANO-L...4s3p2d. +O 0.000000 0.00000 0.00000 +End of basis +End of input +*------------------------------------------------------------------------------- +*&GUESSORB &END + &SCF &END +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Lumorb +Inactive + 1 0 0 0 +ras1 + 0 0 0 0 +ras2 + 3 2 1 0 +ras3 + 0 0 0 0 +nactel +8 0 0 +Spin + 1 +Symmetry + 1 +CiRoot + 2 2 + 1 2 + 1 1 +Thrs +1.0e-8 1.0e-05 1.0e-05 +RlxRoot +2 +End of input +*------------------------------------------------------------------------------- + &ALASKA &END +Show +End of input +*&MCLR +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test034.input b/test/examples/inputs/test034.input new file mode 100644 index 0000000000000000000000000000000000000000..87daac0eebdc738b16e5e8280d6fe34eeb1fedfe --- /dev/null +++ b/test/examples/inputs/test034.input @@ -0,0 +1,230 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule:CH+H2O +* Basis: Inline +* Symmetry: C2v +* Features tested: SEWARD, SCF, RASSCF,RASSI +* Responsible person: B. O. Roos 041227 +* Comments: Test of spin-orbit coupling in RASSI +*------------------------------------------------------------------------------- + &SEWARD &END +Title + CH molecule + water +Symmetry + X Y +Douglas-Kroll +AMFI +Basis set +C ..... / INLINE + 6.00000000 3 + 14 4 + 50557.501 7524.7856 1694.3276 472.82279 151.71075 + 53.918746 20.659311 8.3839760 3.5770150 1.5471180 + .61301300 .24606800 .09908700 .03468000 + .00005527 -.0000120 .00001185 -.0000156 .00001740 -.0000264 .00004016 + .00043433 -.0000940 .00009271 -.0001140 .00012323 -.0002304 .00059307 + .00231588 -.0005028 .00049893 -.0006731 .00076340 -.0010505 .00107059 + .00987292 -.0021476 .00211800 -.0025323 .00270031 -.0055835 .01671916 + .03521949 -.0077942 .00777839 -.0109003 .01267800 -.0161830 .01105065 + .10419375 -.0237634 .02363282 -.0277807 .03028665 -.0750168 .29532914 + .24127411 -.0600235 .06163057 -.0958713 .12014642 -.1431410 .00515367 + .38401741 -.1153985 .11896802 -.1247806 .12427731 -.4657256 2.1627987 + .30823714 -.1539009 .18806208 -.3932460 .55304311 -.2830282 -6.266140 + .06830554 -.0145946 -.0540304 .67960039 -1.660497 3.6186451 7.2876715 + .00077821 .38958492 -.9814137 1.1978690 .21977066 -6.077981 -5.596529 + .00099049 .53972907 -.1096758 -1.897952 2.6568329 5.9472498 3.6031442 + -.0000893 .18840601 .88473559 -.0044614 -3.596556 -3.682612 -1.725426 + .00004714 .02585753 .29649833 1.0142148 1.8521129 1.1778905 .46167938 + 9 3 + 83.333155 19.557611 6.0803650 2.1793170 .86515000 + .36194400 .15474000 .06542900 .02290000 + .00122406 -.0011444 .00146694 -.0037213 .00715443 -.0106380 .02834771 + .00943894 -.0089796 .01445532 -.0379844 .03646278 -.0181958 .02707123 + .04177441 -.0378456 .04663731 -.1698042 .40106973 -.6206032 1.5581973 + .13183304 -.1292708 .23665375 -.8114152 .70600551 .20755858 -3.065124 + .27891188 -.3784022 .60887342 .24217302 -2.003223 1.3575347 3.6562945 + .36686633 -.2692137 -.3917793 1.3030673 1.6549840 -3.087214 -3.388311 + .27905913 .29175424 -.8700229 -1.200142 .06014000 3.8462612 2.5041343 + .13804807 .54366980 .42005046 -.0905452 -1.254857 -2.931038 -1.331827 + .03419495 .26283081 .57994967 .56980090 .93443306 1.2084896 .41329661 + 4 2 + 1.9000000 .66500000 .23275000 .08146300 + .09873123 -.1455013 .56376833 -1.260215 + .45296608 -.5076809 .43125921 1.6779682 + .43624570 -.1015630 -1.277998 -1.276948 + .27192502 .92519220 .83542052 .55593172 + 3 1 + 1.25 .5 .2 + .31136503 + .51596730 + .37742313 +C 0.000000 0.000000 0.000000 +End of basis +Basis set +H ..... / Inline + 1.0 2 + 7 4 + 82.63637 12.40956 2.823854 0.797670 0.258053 + 0.089891 0.03 + 0.002006 0. 0. 0. + 0.015345 0. 0. 0. + 0.075577 0. 0. 0. + 0.256922 0. 0. 0. + 0. 1. 0. 0. + 0. 0. 1. 0. + 0. 0. 0. 1. + 4 3 + 1.798261 0.466262 0.164372 0.065439 + 0.17705 0. 0. + 0.88556 0. 0. + 0. 1. 0. + 0. 0. 1. + 1 1 + 0.3 + 1.0 +H 0.000000 0.000000 2.15 +End of basis +Basis set +O.ANO-RCC...3s2p1d. +O 0.000000 0.000000 5.0 +End of basis +Basis set +H.ANO-RCC...2s1p. +H2 0.000000 1.000000 6.7 +End of basis +End of input +*------------------------------------------------------------------------------- +/* + &SCF &END +Title + CH molecule + water +Occupied + 5 1 1 0 +Iterations + 50 +End of input +*/ +*------------------------------------------------------------------------------- + &RASSCF &END +Title + CH molecule. 2Px state. +Symmetry + 2 +Spin + 2 +nActEl + 5 0 0 +Inactive + 4 1 1 0 +Ras2 + 7 3 3 1 +LUMORB +CIRoots + 2 2 + 1 2 + 1 1 +Iterations + 90 90 +End of input +! mv $Project.JobIph $Project.JobIph.2Px +*------------------------------------------------------------------------------- + &RASSCF &END +Title + CH molecule. 2Py state. +Symmetry + 3 +Spin + 2 +nActEl + 5 0 0 +Inactive + 4 1 1 0 +Ras2 + 7 3 3 1 +LUMORB +CIRoots + 2 2 + 1 2 + 1 1 +Iterations + 90 90 +*THRS +*1.0e-07 1.0e-04 1.0e-04 +End of input +! mv $Project.JobIph $Project.JobIph.2Py +*------------------------------------------------------------------------------- + &RASSCF &END +Title + CH molecule. 2Dxy state. +Symmetry + 4 +Spin + 2 +nActEl + 5 0 0 +Inactive + 4 1 1 0 +Ras2 + 7 3 3 1 +LUMORB +Iterations + 90 90 +End of input +! mv $Project.JobIph $Project.JobIph.2Dxy +*------------------------------------------------------------------------------- + &RASSCF &END +Title + CH molecule. 2Dx2-y2 state. +Symmetry + 1 +Spin + 2 +nActEl + 5 0 0 +Inactive + 4 1 1 0 +Ras2 + 7 3 3 1 +LUMORB +Iterations + 90 90 +End of input +! mv $Project.JobIph $Project.JobIph.2Dx2-y2 +*------------------------------------------------------------------------------- + &RASSCF &END +Title + CH molecule. 1S- state. +Symmetry + 4 +Spin + 4 +nActEl + 5 0 0 +Inactive + 4 1 1 0 +Ras2 + 7 3 3 1 +LUMORB +Iterations + 90 90 +End of input +! mv $Project.JobIph $Project.JobIph.1S- +*------------------------------------------------------------------------------- +! ln -fs $Project.OneInt ONEINT +! ln -fs $Project.OrdInt ORDINT +! ln -fs $Project.JobIph.1S- JOB001 +! ln -fs $Project.JobIph.2Dx2-y2 JOB002 +! ln -fs $Project.JobIph.2Dxy JOB003 +! ln -fs $Project.JobIph.2Px JOB004 +! ln -fs $Project.JobIph.2Py JOB005 + &RASSI &END +SpinOrbit +Nr of JobIph files: +5 1 1 1 1 1 +1 +1 +1 +1 +1 +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test036.input b/test/examples/inputs/test036.input new file mode 100644 index 0000000000000000000000000000000000000000..2ef8e9a7254170923f145050d82d1b6fc32a99a9 --- /dev/null +++ b/test/examples/inputs/test036.input @@ -0,0 +1,177 @@ +*$Revision: 7.8 $ +>export MOLCASDISK=1 +*------------------------------------------------------------------------------- +* Molecule:C3H5 (Allyl radical) +* Basis: ANO-L +* Symmetry: C2h +* Features tested: SEWARD, GUESSORB, RASSCF, ALASKA, SLAPAF, CASPT2, MOTRA, +* GUGA, MRCI, CCSD(T) +* Responsible person: B. O. Roos 041228 +* Comments: Geometry optimization plus test of severla codes. +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Title + Allyl radical +Symmetry + Y X +SDipole +Basis Set +*C.ANO-S...3s2p1d. +C.3-21G.... +C1 .0000000000 .0000000000 .8365179237 +C2 .0000000000 2.3319859448 -.3908636800 +End of Basis +Basis set +*H.ANO-S...2s1p. +H.3-21G.... +H1C1 .0000000000 .0000000000 2.8864258663 +H1C2 .0000000000 2.4428983117 -2.4290394525 +H2C2 .0000000000 4.0785183068 .6609169531 +End of Basis +End of Input +*------------------------------------------------------------------------------- +*&GUESSORB &END +*------------------------------------------------------------------------------- + &RASSCF &END +Title + Allyl radical +Symmetry + 4 +Spin + 2 +Nactel + 3 0 0 +Inactive Orbitals + 6 4 0 0 +Ras2 Orbitals + 0 0 2 1 +Iter +50,25 +CIMX +20 +End of Input +*------------------------------------------------------------------------------- + &ALASKA &END +Extract +End of input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +20 +End of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + Allyl molecule +MaxIterations +20 +IPEA + 0.25 +End of input +*------------------------------------------------------------------------------- + &MOTRA &END +Title + Allyl molecule +JobIph +End of input +*------------------------------------------------------------------------------- + &GUGA &END +Title + Allyl molecule +Electrons + 17 +Spin + 2 +Symmetry + 4 +Inactive + 4 3 0 0 +Active + 0 0 2 1 +Ciall + 4 +End of Input +*------------------------------------------------------------------------------- + &MRCI &END +Title + Allyl molecule +SDCI +End of input +*------------------------------------------------------------------------------- + &MRCI &END +Title + Allyl molecule +Acpf +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title + Allyl +Symmetry + 4 +Spin + 2 +Nactel + 1 0 0 +Inactive Orbitals + 6 4 1 0 +Ras2 Orbitals + 0 0 0 1 +OutOrbitals + Canonical +Iter +50 20 +LumOrb +End of input +*------------------------------------------------------------------------------- + &MOTRA &END +Title + Allyl molecule +JobIph +End of input +*------------------------------------------------------------------------------- + &GUGA &END +Title + Allyl molecule +Electrons + 17 +Spin + 2 +Symmetry + 4 +Inactive + 4 3 1 0 +Active + 0 0 0 1 +Ciall + 4 +End of Input +*------------------------------------------------------------------------------- + &MRCI &END +Title + Allyl molecule +SDCI +End of input +*------------------------------------------------------------------------------- + &MRCI &END +Title + Allyl molecule +Acpf +End of input +*------------------------------------------------------------------------------- + &CCSDT &END +Title + Allyl molecule +CCT +Triply +3 +Shift +0.3,0.3 +Extrapol +7,4,2 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test037.input b/test/examples/inputs/test037.input new file mode 100644 index 0000000000000000000000000000000000000000..0a8a778a2f1602a96bdf60041b7ecd1bd2872754 --- /dev/null +++ b/test/examples/inputs/test037.input @@ -0,0 +1,34 @@ +> export MOLCAS_REDUCE_PRT=NO + +&GATEWAY +Coord=$MOLCAS/Test/input/$Project.xyz +Basis=6-31G + +>>> COPY $Project.RunFile $Project.Singlet.RunFile +>>> COPY $Project.RunFile $Project.Triplet.RunFile +>>> RM $Project.RunFile + +>>> Do While + +>>> export SubProject=.Triplet +&SEWARD +&SCF; UHF; ZSPIN=2; Charge=-1 +&ALASKA + +>>> export SubProject=.Singlet +&SEWARD +&SCF; Charge=-1 +&ALASKA + +>>> export SubProject=.Triplet +>>> LINK $Project.Singlet.RunFile RUNFILE2 +&SLAPAF +Constraints +a= EDiff +Value +a=0.0 +End of Constraints +Iterations=50 + +>>> EndDo + diff --git a/test/examples/inputs/test038.input b/test/examples/inputs/test038.input new file mode 100644 index 0000000000000000000000000000000000000000..9243ca17f5fd5abc35fae17ad87976ff9ad1a522 --- /dev/null +++ b/test/examples/inputs/test038.input @@ -0,0 +1,92 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule:H2O +* Basis:ano-s(DZP) + diffuse +* Symmetry: - +* Features tested: SEW,SCF,RASSCF,MCLR(time) +* Responsible person: B. O. Roos 041230 +* Comments: Test of timdependent polarizabilities in MCLR +*------------------------------------------------------------------------------- + &SEWARD &END +Title +water +*RASSCF OPTIMIZED GEO O.ANO-L...3s2P1d., H.ANO-L...2s1P. +Symmetry +x xy +Basis set +H.ano-s...2s1p. + + H 0.0000000000 1.4499030287 1.0033239388 + +End of basis + +Basis set +O.ano-s...3s3p2d. + +O 0.0000000000 0.0000000000 -0.1264370914 + +End of basis + +Basis set +*Diffuse basis, charge 0, 2 prim, 2 contr, exponents 0.05 0.02 - Should be less +*than a third of the largest exponenet in $MOLCAS/baslib +O..... / inline + 0.0 2 + 2 2 +0.02 0.01 +1.0 0.0 +0.0 1.0 + 2 2 +0.01 0.005 +1.0 0.0 +0.0 1.0 + 2 2 +0.08 0.04 +1.0 0.0 +0.0 1.0 +OX 0.0000000000 0.0000000000 -0.1264370914 +End of Basis +End of input +*------------------------------------------------------------------------------- + &SCF &END +Title +water +Occupied +3 0 2 0 +Thre +0.5d-10 0.5d-7 0.5d-7 0.2d-5 +End of input +*------------------------------------------------------------------------------- + &RASSCF &End +Lumorb +Iter +50 50 +Inactive + 1 0 0 0 +ras1 + 0 0 0 0 +ras2 + 4 0 2 2 +ras3 + 0 0 0 0 +nactel +8 0 0 +Spin + 1 +Symmetry + 1 +Thrs +1.0e-8 1.0e-06 1.0e-06 +End of input +*------------------------------------------------------------------------------- + &MCLR &END +iter +100 +timedep +0.2 +Print +255 +end of input +*------------------------------------------------------------------------------- + + diff --git a/test/examples/inputs/test039.input b/test/examples/inputs/test039.input new file mode 100644 index 0000000000000000000000000000000000000000..3da47044f030dd4d2666dd27f78e37f2ebfb3ba5 --- /dev/null +++ b/test/examples/inputs/test039.input @@ -0,0 +1,61 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule:H2O +* Basis:6-31G +* Symmetry: without and with symmetry +* Features tested: SEW,SCF, +* Responsible person: R. Lindh 050302 +* Comments: Test of electric field and electric field gradient +*------------------------------------------------------------------------------- + &SEWARD &END +EFLD +0 +FLDG +0 + +Basis set +H.6-31G.... + +H1 0.000000 0.748792 -0.462883 Angstrom +H2 0.000000 -0.748792 -0.462883 Angstrom +End of Basis + +Basis set +O.6-31G.... +O 0.000000 0.000000 0.115721 Angstrom +End of Basis + +End of Input + + &SCF &End +Occupation +5 +End of Input + +>>RM $Project.RunFile + + &SEWARD &END +EFLD +0 +FLDG +0 + +Symmetry +x y +Basis set +H.6-31G.... + +H1 0.000000 0.748792 -0.462883 Angstrom +End of Basis + +Basis set +O.6-31G.... +O 0.000000 0.000000 0.115721 Angstrom +End of Basis + +End of Input + + &SCF &End +Occupation +3 1 1 0 +End of Input diff --git a/test/examples/inputs/test040.input b/test/examples/inputs/test040.input new file mode 100644 index 0000000000000000000000000000000000000000..537e74234feaf12f92c739c09aab1aab9d7c56e6 --- /dev/null +++ b/test/examples/inputs/test040.input @@ -0,0 +1,102 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule:H2O +* Basis:cc-pVDZ +* Symmetry: With symmetry +* Features tested: SEW,SCF,RASSCF,MOTRA,CC,ALASKA,Numerical_Gradient,SlapAf +* Responsible person: J.W. Krogh 060303 +* Comments: Test of geometry optimization using numerical gradients and couple cluster +*------------------------------------------------------------------------------- +>>>>> SET MAXITER 300 <<<< +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< +&SEWARD &END +Title + The integrals Generated: Thu Feb 16 16:00:33 2006 +Symmetry +X Y +Basis Set +H.cc-pVDZ.Dunning.4s1p.2s1p.. +H1 0.0000000000 1.4182381156 1.5478261410 +End of Basis Set +Basis Set +O.cc-pVDZ.Dunning.9s4p1d.3s2p1d. +O1 0.0000000000 0.0000000000 0.3976297181 +End of Basis Set +End of Input +**************************************** +>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< +*&GuessOrb &End +**************************************** + &SCF &End +Title + The SCF part +Charge + 0 +End of Input +>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< +**************************************** +**************************************** + &RASSCF &End +Title + The RAS/CAS part +LUMOrb +Spin +1 +Symmetry +1 +nActEl +0 0 0 +Inactive +3 1 1 0 +Ras2 +0 0 0 0 +CIROOT +1 1 +1 +THRS +1.0e-12, 1.0e-06, 1.0e-06 +OUTOrbitals +Canonical +End of Input +**************************************** +**************************************** + &MOTRA &End +Title +MOTRA input for subsequent CCSDT calculation +JOBIph +Frozen +1 0 0 0 +End of Input +**************************************** + &CCSDT &End +Title + The Coupled Cluster part +CCT +ADAPtations +1 +Denominators +0 +T3DEnominators +0 +TRIPles +3 +End of Input +**************************************** + &Alaska &End +Delta +0.005 +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +16 +MaxStep +0.5 +THRS + 1.0D-10 1.0D-06 +End of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +**************************************** +* &Grid_it &End +End of Input diff --git a/test/examples/inputs/test041.input b/test/examples/inputs/test041.input new file mode 100644 index 0000000000000000000000000000000000000000..b0b22fdc517e97dcaf1005a3a95ed15134119dc4 --- /dev/null +++ b/test/examples/inputs/test041.input @@ -0,0 +1,52 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule:H2O +* Basis:cc-pVDZ +* Symmetry: With symmetry +* Features tested: SEW,DFT,ALASKA,Numerical_Gradient,SlapAf +* Responsible person: J.W. Krogh 060303 +* Comments: Test of geometry optimization using numerical gradients and DFT +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< +&SEWARD &END +Title + The integrals Generated: Thu Feb 16 16:00:33 2006 +Symmetry +X Y +Basis Set +H.cc-pVDZ.Dunning.4s1p.2s1p.. + H1 0.000000 1.430201 1.545520 +End of Basis Set +Basis Set +O.cc-pVDZ.Dunning.9s4p1d.3s2p1d. + O1 0.000000 0.000000 0.402242 +End of Basis Set +End of Input +**************************************** +*&GuessOrb &End +**************************************** + &SCF &End +Title + The SCF part +Charge + 0 +KSDFT +B3LYP5 +End of Input +**************************************** + &Alaska &End +Numerical +Delta +0.005 +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +10 +MaxStep +0.5 +End of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +**************************************** +End of Input diff --git a/test/examples/inputs/test042.input b/test/examples/inputs/test042.input new file mode 100644 index 0000000000000000000000000000000000000000..9838d68acf34b970852a52f84395f8ac7f6a5002 --- /dev/null +++ b/test/examples/inputs/test042.input @@ -0,0 +1,43 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: BeO +* Basis: ANO-S DZP +* Symmetry: C2v +* Features tested: SEWARD, GUESSORB, SCF +* Responsible person: P.-O. Widmark 060825 +* Comments: Test of SCF/DFT +*------------------------------------------------------------------------------- + &SEWARD &END +Title + BeO molecule +Symmetry + xy x +*... +Basis set +Be.ano-s...3s2p1d. +Be 0.000000 0.000000 0.000000 Angstrom +End of basis +*... +Basis set +O.ano-s...3s2p1d. +O 0.000000 0.000000 1.401400 Angstrom +End of basis +*... +End of input +*------------------------------------------------------------------------------- +*&GUESSORB &END +*------------------------------------------------------------------------------- + &SCF &END +UHF +KSDFT +BLYP +Occupied + 4 1 0 1 + 4 1 0 1 +DiisThreshold + 0.02 +c1diis +HLgap + 0.2 +End of input +*----------------------------------------------------------------------- diff --git a/test/examples/inputs/test043.input b/test/examples/inputs/test043.input new file mode 100644 index 0000000000000000000000000000000000000000..f156c817f6521bdd81cf3757e7c866b8506bb89b --- /dev/null +++ b/test/examples/inputs/test043.input @@ -0,0 +1,71 @@ +*$Revision: 7.8 $ +>export MOLCAS_MOLDEN=ON +*------------------------------------------------------------------------------- +* Molecule: Stilbene +* Basis: STO-3G minimal basis +* Symmetry: C2h +* Features tested: Cholesky SEWARD, SCF, RASSCF, CASPT2 +* Responsible person: P. A. Malmqvist 070529 +* Comments: Test of CASPT2 with Cholesky +* Cholesky+SCF gives slightly too large differences in multipoles +* for the verification checks to be satisfied, when run in parallel: +>export MOLCAS_THR=2 +*------------------------------------------------------------------------------- + &SEWARD &END +Title + Stilbene +Symmetry + YZ X +*------------------------------------------------------ +ChoInput +thrc + 1.0d-8 +EndChoInput +*------------------------------------------------------ +Basis set +C.3-21g.... +C1 0.00 0.58 -2.59 Angstrom +C2 0.00 0.58 -3.93 Angstrom +C3 0.00 -0.58 -4.60 Angstrom +C4 0.00 -1.74 -3.93 Angstrom +C5 0.00 -1.74 -2.59 Angstrom +C6 0.00 -0.58 -1.92 Angstrom +C7 0.00 -0.58 -0.33 Angstrom +End of basis +*------------------------------------------------------ +Basis set +H.3-21g.... +H1 0.00000 1.53398 -2.03933 Angstrom +H2 0.00000 1.53398 -4.48067 Angstrom +H3 0.00000 -0.58000 -5.70150 Angstrom +H4 0.00000 -2.69398 -4.48067 Angstrom +H5 0.00000 -2.69398 -2.03933 Angstrom +H6 0.00000 -1.53218 0.22376 Angstrom +End of basis +*------------------------------------------------------ +End of input + +*------------------------------------------------------------------------------- + &RASSCF &END +nActEl + 2 0 0 +Inactive + 21 20 3 3 +Ras2 + 0 0 1 1 +ChoInput +NoLK +EndChoInput +Levshft + 0.2 +Thrs + 1.0D-6 6.0D-6 2.0D-6 +ITERation +200 50 +End of input +*------------------------------------------------------------------------------- + &CASPT2 &END +MAXITER + 25 +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test044.input b/test/examples/inputs/test044.input new file mode 100644 index 0000000000000000000000000000000000000000..72967083eb76369f33cd292e41095ffaac1da4cc --- /dev/null +++ b/test/examples/inputs/test044.input @@ -0,0 +1,57 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: LiF near dissociation +* Basis: ANO-S DZP +* Symmetry: C2v +* Features tested: SEWARD, GUESSORB, RASSCF, CASPT2 with Cholesky +* Responsible person: P. AA. Malmqvist 070604 +* Comments: Test of Cholesky MS-CASPT2 +*------------------------------------------------------------------------------- +>export MOLCAS_THR=1 +>export MOLCAS_PRINT=Verbose + &SEWARD &END +Title + LiF +Symmetry + X Y +ChoInput +thrc + 1.0d-6 +EndChoInput +Basis set +Li.ANO-S...3s1p. +Li 0.00000000 0.00000000 0.00000000 +End of basis +Basis set +F.ANO-S...3s2p1d. +F 0.00000000 0.00000000 8.5000 +End of basis +End of input + + &RASSCF &END +LUMOrb +Symmetry + 1 +Spin + 1 +nActEl + 6 0 0 +Inactive + 3 0 0 0 +Ras2 + 2 2 2 0 +CIRoots + 2 2 1 +ChoInput +NoLK +EndChoInput +End of input + + &CASPT2 &END +Frozen + 1 0 0 0 +MultiState + 2 1 2 +Maxiterations + 40 +End of input diff --git a/test/examples/inputs/test045.input b/test/examples/inputs/test045.input new file mode 100644 index 0000000000000000000000000000000000000000..4b038e71b5e80d9b8699b2c7787ab2ea8669a855 --- /dev/null +++ b/test/examples/inputs/test045.input @@ -0,0 +1,45 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Water +* Basis: SVP +* Symmetry: C2v +* Features tested: SEWARD (Option: RI), SCF, DFT, ALASKA, SLAPAF +* Responsible person: R. Lindh +* Comments: +*------------------------------------------------------------------------------- +>>> DO WHILE <<< + &SEWARD &END +Title + H2O geom optim, using the SVP + +Symmetry +x z + +Basis set +H.SVP..... +H1 1.432371 1.141126 0.000000 +*H2 -1.432371 1.141126 0.000000 +End of basis + +Basis set +O.SVP +O 0.000000 -0.060568 0.000000 +End of basis + +RIJ +End of input + + &SCF &End +Occupation + 3 1 1 0 +KSDFT +BLYP +ChoInput +Algo + 3 +EndChoInput +End Of Input + + &Slapaf + +>>> ENDDO <<< diff --git a/test/examples/inputs/test046.input b/test/examples/inputs/test046.input new file mode 100644 index 0000000000000000000000000000000000000000..53beef773818ef328b24b7d93dac7bd8a653f0ed --- /dev/null +++ b/test/examples/inputs/test046.input @@ -0,0 +1,139 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Various molecules +* Basis: DEF-SV(P), DEF-SVP +* Symmetry: C1, Cs, C2v +* Features tested: SEWARD (Option: RI,out-of-core), SCF, DFT +* Responsible person: R. Lindh +* Comments: +*------------------------------------------------------------------------------- + &Seward +Title +Comparison to Turbomole + +Basis +H.DEF-SV(P)... +H1 1.43445000 1.11084200 0.00000000 +H2 -1.43445000 1.11084200 0.00000000 +End of Basis + +Basis +O.DEF-SV(P)... +O 0.0 0.0 0.0 +End of Basis + + +RIJ +End of Input + + &SCF +Occupation +5 +KSDFT +SVWN5 +ChoInput +Algo + 3 +EndChoInput +End of input +*------------------------------------------------------------------------------- +>>RM $Project.RunFile +*------------------------------------------------------------------------------- + &Seward +Title +Comparison to Turbomole + +Basis +H.DEF-SVP... +H1 1.43445000 1.11084200 0.00000000 +H2 -1.43445000 1.11084200 0.00000000 +End of Basis + +Basis +O.DEF-SVP... +O 0.0 0.0 0.0 +End of Basis + + +RIJ +End of Input + + &SCF +Occupation +5 +KSDFT +LDA +ChoInput +Algo + 3 +EndChoInput +End of input +*------------------------------------------------------------------------------- +>>RM $Project.RunFile +*------------------------------------------------------------------------------- + &Seward +Title +Comparison to Turbomole + +Symmetry +z + +Basis +H.DEF-SVP... +H1 1.43445000 1.11084200 0.00000000 +H2 -1.43445000 1.11084200 0.00000000 +End of Basis + +Basis +O.DEF-SVP... +O 0.0 0.0 0.0 +End of Basis + + +RIJ +End of Input + + &SCF +Occupation +4 1 +KSDFT +LDA +ChoInput +Algo + 3 +EndChoInput +End of input +*------------------------------------------------------------------------------- +>>RM $Project.RunFile +*------------------------------------------------------------------------------- + &Seward +Title +Comparison to Turbomole + +Symmetry +x z + +Basis +H.DEF-SVP... +H1 1.43445000 1.11084200 0.00000000 +End of Basis + +Basis +O.DEF-SVP... +O 0.0 0.0 0.0 +End of Basis + + +RIJ +End of Input + + &SCF +Occupation +3 1 1 0 +KSDFT +LDA +ChoInput +Algo + 3 +EndChoInput +End of input diff --git a/test/examples/inputs/test047.input b/test/examples/inputs/test047.input new file mode 100644 index 0000000000000000000000000000000000000000..23761527cc6c37716de9a8d1ff2fefb504fcfba1 --- /dev/null +++ b/test/examples/inputs/test047.input @@ -0,0 +1,69 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2O +* Basis: ano-s 3s2p1d/2s1p +* Symmetry: C2v +* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF,RAMD +* Responsible person: B. O. Roos 041227, R. Lindh RAMD option (071102) +* Comments: Geometry optimization with CASPT2_GRAD +*------------------------------------------------------------------------------- +>export MOLCASRAMD=64 +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END +Symmetry +x y +Basis set +H.ANO-L...2s1p. +H1 -1.452968 0.000000 -0.974048 +End of basis +Basis set +O.ANO-L...3s2p1d. +O 0.000000 0.000000 0.161686 +End of basis +End of input +*------------------------------------------------------------------------------- +>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< + &SCF &END +Title +Water +OCCUPIED + 3 1 1 0 +End of Input +>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- +>>LINK $Project.ScfOrb INPORB + &RASSCF &END +Title +water +NACTEL + 8 0 0 +Inactive + 1 0 0 0 +Ras2 + 3 2 1 0 +Symmetry + 1 +Spin + 1 +ITER +100 100 +LUMORB +End of Input +*------------------------------------------------------------------------------- + &CASPT2 &End +MaxIterations +20 +IPEA +0.0 +End of Input +*------------------------------------------------------------------------------- + &Alaska &End +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +10 +End of input +>>RM INPORB +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test048.input b/test/examples/inputs/test048.input new file mode 100644 index 0000000000000000000000000000000000000000..58be95c071cf9a28f62b932b13ecd88071a2bee9 --- /dev/null +++ b/test/examples/inputs/test048.input @@ -0,0 +1,133 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: Ge atom +* Basis: ANO-RCC, DZ(5s4p2d) +* Symmetry: D2h +* Features tested: SCF, RASSCF, MS-CASPT2, RASSI-SO +* Responsible person: B. O. Roos 041227, R. Lindh 080225 +* Comments: Also testing finite nucleus (modified Gaussian) in Seward +*------------------------------------------------------------------------------- + &SEWARD &END +Title + Ge +Symmetry + XYZ +mGauss +multi +0 +Basis set +Ge.ano-rcc...5s4p2d. +Ge 0.000000 0.000000 0.000000 +End of basis +* Perturbing field from two charge monopoles at 'general' position +XField + 2 + 4.0 5.0 6.0 2.0 0.0 0.0 0.0 + -4.0 5.0 6.0 2.0 0.0 0.0 0.0 +End of input +*------------------------------------------------------------------------------- + &SCF &END +charge +2 +THREsholds +1.0d-10 1.0d-6 0.5d-7 0.2d-5 +End of input +*------------------------------------------------------------------------------- +!ln -fs JobIph_T JOBIPH + &RASSCF &END +Title + Ge +Symmetry + 1 +Spin + 3 +nActEl + 4 0 0 +Inactive + 8 6 +Ras2 + 1 3 +Lumorb +Levshft + 0.5 +ITERation +200 50 +CIMX + 48 +CIROOT + 3 3 1 +THRS +1.0e-10 1.0e-06 1.0e-06 +TIGHt +1.0d-08 1.0d-6 +End of input +*------------------------------------------------------------------------------- +!ln -fs JobMix_T JOBMIX + &CASPT2 &END +Title + Ge +MAXITER + 25 +IPEA + 0.25 +Multistate + 3 1 2 3 +CONVergence + 1.0D-9 +End of input +*------------------------------------------------------------------------------- +!rm -f JOBIPH +!ln -fs JobIph_S JOBIPH + &RASSCF &END +Title + Ge +Symmetry + 1 +Spin + 1 +nActEl + 4 0 0 +Inactive + 8 6 +Ras2 + 1 3 +Levshft + 0.5 +ITERation +200 50 +CIMX + 48 +CIROOT + 6 6 1 +THRS +1.0e-10 1.0e-06 1.0e-06 +TIGHt +1.0d-08 1.0d-6 +End of input +*------------------------------------------------------------------------------- +!rm -f JOBMIX +!ln -fs JobMix_S JOBMIX + &CASPT2 &END +Title + Ge +MAXITER + 25 +IPEA + 0.25 +Multistate + 6 1 2 3 4 5 6 +CONVergence + 1.0D-9 +End of input +*------------------------------------------------------------------------------- +!ln -fs JobMix_T JOB001 +!ln -fs JobMix_S JOB002 + &RASSI &END +Nrof JobIphs + 2 3 6 + 1 2 3 + 1 2 3 4 5 6 +Spin Orbit +Ejob +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test049.input b/test/examples/inputs/test049.input new file mode 100644 index 0000000000000000000000000000000000000000..6bfa8b8c287d3c88733cae5e5fdad6e74e1fcf51 --- /dev/null +++ b/test/examples/inputs/test049.input @@ -0,0 +1,49 @@ +*comdeck $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: water (H2O) +* Basis: 6-31G* +* Symmetry: No +* Features tested: SEWARD GUESSORB, SCF, ALASKA(Numerical), SLAPAF, Mckinley(Numerical) +* Responsible person: R. Lindh +* Comments: +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=POTNUC +>>export MOLCAS_THR=2 +>>> SET MAXITER 200 <<< +>>> DO WHILE <<< + &SEWARD &END +Title + H2O geom optim, using the 6-31G** basis + +Basis set +H.6-31G** + H1 1.430112 1.114392 0.000000 + H2 -1.430112 1.114392 0.000000 +End of basis + +Basis set +O.6-31G** + O 0.000000 -0.007100 0.000000 +End of basis + +End of input + + &SCF &End +LumOrb +Occupation +5 +End of Input + + &MBPT2 &End +End of Input + +*Alaska + + &Slapaf &End +End of Input +>>>> ENDDO <<<< +>>export MOLCAS_THR=1 + &Mckinley &End +Pert +Hess +End of Input diff --git a/test/examples/inputs/test050.input b/test/examples/inputs/test050.input new file mode 100644 index 0000000000000000000000000000000000000000..bfdaa5a177a5caf7be7e11e188affc65b7222a3a --- /dev/null +++ b/test/examples/inputs/test050.input @@ -0,0 +1,46 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: CH2O2 +* Basis: cc-pvdz +* Symmetry: Cs +* Features tested: SEW,SCF,ALASKA,SLAPAF +* Responsible person: B. O. Roos 041227 +* Comments: Optimization of a transition state +*------------------------------------------------------------------------------- + &Gateway +Symmetry +Y +Basis set +C.cc-pvDZ.... +*C 0.000000 0.000000 0.000000 Angstrom + C -0.8251757553 0.0000000000 -0.4582946221 +End of basis +Basis set +O.cc-pvDZ.... +*O1 0.000000 0.000000 1.220000 Angstrom +*O2 1.319933 0.000000 -0.466667 Angstrom + O1 -0.8096090707 0.0000000000 1.7877495465 + O2 1.4623266069 0.0000000000 -1.3627173741 +End of basis +Basis set +H.cc-pvDZ.... +*H1 -0.684479 0.000000 -0.847000 Angstrom +*H2 1.917045 0.000000 0.272222 Angstrom + H1 -2.4347235375 0.0000000000 -1.7365785417 + H2 1.9008486612 0.0000000000 0.4478448770 +End of basis +Constraints +r = bond O1 H2 +Value +r = 1.3 Angstrom +End of Constraints +>>>>> do while <<<<< +*------------------------------------------------------------------------------- + &Seward + &SCF + &Alaska + &Slapaf &End +FindTS +End of Input +>>>>>> ENDDO <<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test051.input b/test/examples/inputs/test051.input new file mode 100644 index 0000000000000000000000000000000000000000..9c10d533bb8615515f5c6ece45a07490aa07d7ca --- /dev/null +++ b/test/examples/inputs/test051.input @@ -0,0 +1,60 @@ +* $Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2O +* Basis: from mb tp vtzp +* Features tested: EXPBAS +* Responsible person: B. O. Roos 080417 +*------------------------------------------------------------------------------- + &GATEWAY +coord + 3 + +O 0.000000 0.000000 0.000000 +H1 0.587700 0.759100 0.000000 +H2 0.587700 -0.759100 0.000000 +basis +ANO-RCC-MB + &SEWARD + &SCF +Title + H2O molecule in minimal basis set. + +>>COPY $Project.ScfOrb INP1 +>>COPY $Project.RunFile RUNFIL1 +>>RM $Project.RunFile + + &GATEWAY +coord + 3 + +O 0.000000 0.000000 0.000000 +H1 0.587700 0.759100 0.000000 +H2 0.587700 -0.759100 0.000000 +basis +ANO-RCC-VTZP + &SEWARD + &SCF +Title + H2O molecule in DZP basis set. + +>>COPY $Project.RunFile RUNFIL2 +>>COPY INP1 INPORB +>>RM $Project.RunFile + + &EXPBAS +>>COPY $Project.ExpOrb INPORB + + &GATEWAY +coord + 3 + +O 0.000000 0.000000 0.000000 +H1 0.587700 0.759100 0.000000 +H2 0.587700 -0.759100 0.000000 +basis +ANO-RCC-VTZP + &SEWARD + &SCF +Title + H2O molecule in DZP basis set with start vectors. +LumOrb diff --git a/test/examples/inputs/test052.input b/test/examples/inputs/test052.input new file mode 100644 index 0000000000000000000000000000000000000000..1f873e79d3b6ece60d634c3c16c009cec20bd5a8 --- /dev/null +++ b/test/examples/inputs/test052.input @@ -0,0 +1,43 @@ +*$Revision: 7.8 $ +*------------------------------------------------------------------------------- +* Molecule: H2O +* Basis: CC-PVTZ +* Symmetry: C1 +* Features tested: SEW,SCF,GRID_IT,LOPROP +* Responsible person: B. O. Roos 041227 +* Comments: Test of GRID_IT and LOPROP +*------------------------------------------------------------------------------- + &SEWARD &END +Basis set +H.cc-pvtz.... +H1 -0.783975899 0.000000000 -0.184686472 Angstrom +H2 0.783975899 0.000000000 -0.184686472 Angstrom +End of basis +Basis set +O.cc-pvtz.... +O 0.0 0.0 .369372944 Angstrom +End of basis +End of input +*------------------------------------------------------------------------------- +*&GUESSORB &END +*------------------------------------------------------------------------------- + &SCF &END +ITERATIONS + 20, 20 +Occupied +5 +End of input +*------------------------------------------------------------------------------- + &LOPROP &END +Expansion +Midpoint +End of Input +*------------------------------------------------------------------------------- + &GRID_IT &END +Total +ATOM +End of input +*------------------------------------------------------------------------------- + &GRID_IT &END +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test053.input b/test/examples/inputs/test053.input new file mode 100644 index 0000000000000000000000000000000000000000..fe6b902f90fccff139585cc50279e3715cd61cc0 --- /dev/null +++ b/test/examples/inputs/test053.input @@ -0,0 +1,15 @@ + +&GATEWAY +Title + Durene molecule +Coord=$MOLCAS/Test/input/test053.xyz; basis = STO-3G; group = C1 +End of Input + +&SEWARD +End of Input + +>>COPY $MOLCAS/Test/input/test053.GvOrb INPORB +&RASSCF +LUMORB +End of Input + diff --git a/test/examples/inputs/test054.input b/test/examples/inputs/test054.input new file mode 100644 index 0000000000000000000000000000000000000000..cd989e9ed01690f1a462c998bffd98c3d9d62fda --- /dev/null +++ b/test/examples/inputs/test054.input @@ -0,0 +1,40 @@ +&GATEWAY +Basis set +C.STO-3G + C -0.0788251 -0.2022860 -0.0493685 Angstrom +End of Basis +Basis set +O.STO-3G + O1 -0.4578935 1.0269788 0.1822272 Angstrom + O2 1.6750252 2.8267382 0.3017266 Angstrom + O3 3.6087734 0.8692738 -0.3569882 Angstrom + O4 1.0634958 -0.5773438 -0.2304305 Angstrom +End of Basis +Basis set +H.STO-3G + H -0.9155674 -0.8874588 -0.0700990 Angstrom + H1 0.2839711 1.6415716 0.2081539 Angstrom + H2 2.4837603 2.3501327 0.1235373 Angstrom + H3 2.8898842 0.2422503 -0.3581033 Angstrom + H4 1.7242234 3.6495731 -0.1653548 Angstrom + H5 4.3479527 0.4467701 0.0593994 Angstrom +End of Basis +Constraints + S1 = Bond O1 H1 + S2 = Bond O2 H1 + S3 = Bond O2 H2 + S4 = Bond O3 H2 + S5 = Bond O3 H3 + S6 = Bond O4 H3 +Value +1.0 S1 + -1.0 S2 = 0.0 +1.0 S3 + -1.0 S4 = 0.0 +1.0 S5 + -1.0 S6 = 0.0 +End of Constraints + + &SEWARD + &SCF + &SLAPAF + &SEWARD + &SCF + diff --git a/test/examples/inputs/test900.input b/test/examples/inputs/test900.input new file mode 100644 index 0000000000000000000000000000000000000000..53c368c6680ef3f8de444fac74cf5d662d5792c8 --- /dev/null +++ b/test/examples/inputs/test900.input @@ -0,0 +1,79 @@ +* $Revision: 7.8 $ +*performance test 900 +*Responsible person: Per-Aake Malmqvist +*Testing: SEWARD, RASSCF, CASPT2 for the ground state of Pyrrol +*Runtime: about 3 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END +Title + Pyrrol +Symmetry + y x +*------------------------------------------------------------------------------- +Basis set +N.ano-l...4s3p2d. +N 0.000000 0.000000 0.000000 +End of basis +*------------------------------------------------------------------------------- +Basis set +C.ano-l...4s3p2d. +C1 0.00000 2.13114 1.48885 +C2 0.00000 1.34362 3.98662 +End of basis +*------------------------------------------------------------------------------- +Basis set +H.ano-l...3s2p. +H0 0.00000 0.00000 -1.89590 +H1 0.00000 3.98612 0.66289 +H2 0.00000 2.57075 5.60831 +End of basis +*------------------------------------------------------------------------------- +NOGUess +End of input +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END +IVO +End of input + &RASSCF &END +LumOrb +Title + Pyrrol ground state +Symmetry + 1 +Spin + 1 +nActEl + 6 0 0 +Inactive + 9 6 0 0 +Ras2 + 0 0 5 2 +CiRoot + 1 1 + 1 +Iter +70,20 +CIMX +46 +Tight + 1.0D-12 1.0D-5 +Thrs + 1.0D-12 1.0D-5 1.0D-5 +Levshft +0.1 +End of input +>>export MOLCAS_THR=1 + &CASPT2 &END +Title + Pyrrol +MaxIterations +10 +*FOCK=G1 +IPEA +0.0 +Frozen + 3 2 0 0 +End of input + diff --git a/test/examples/inputs/test901.input b/test/examples/inputs/test901.input new file mode 100644 index 0000000000000000000000000000000000000000..1f172fd6b9f207dc93a7de82ea26dac7d191442d --- /dev/null +++ b/test/examples/inputs/test901.input @@ -0,0 +1,72 @@ +*$Revision: 7.8 $ +*performance test 901 +*Responsible person: Roland Lindh +*Testing: SEWARD, RASSCF, MCKINLEY and MCLR for N2 +*Runtime: about 3.5 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + + &SEWARD &END +Title +N2 +Symmetry +x y z +Basis set +N.ANO-L...5s3p2d1f. +N 1.03224 0.00000 0.00000 +End of basis +NOGUess +END OF INPUT +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END +Title +N2 +ITERATIONS + 50 +Occupied +3 2 1 0 1 0 0 0 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +TITLE +N2 +SYMMETRY + 1 +SPIN + 1 +NACTEL +4 0 0 +FROZEN + 0 0 0 0 0 0 0 0 +INACTIVE + 3 2 0 0 0 0 0 0 +RAS1 + 0 0 0 0 0 0 0 0 +RAS2 + 0 0 1 1 1 1 0 0 +RAS3 + 0 0 0 0 0 0 0 0 +ITERations +50,25 +CIMX +25 +LUMORB +END OF INPUT +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=HSTAT + &MCKINLEY &END +show +Perturbation +Hessian +NoMCLR +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=HARM_FREQ,IR_INTENSITIES,POLARIZABILITIES + &MCLR &END +print +255 +lowmem +end of input + diff --git a/test/examples/inputs/test902.input b/test/examples/inputs/test902.input new file mode 100644 index 0000000000000000000000000000000000000000..fb2ac0552cf065f84133b4c52065632de985db51 --- /dev/null +++ b/test/examples/inputs/test902.input @@ -0,0 +1,76 @@ +* $Revision: 7.8 $ +*performance test 902 +*Responsible person: Per-Aake Malmqvist +*Testing: SEWARD, RASSCF, CASPT2 for C24 +*Runtime: about 6.5 min. +*------------------------------------------------------------------------------- +* +*C24: +* +* +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + +*------------------------------------------------------------------------------- + &SEWARD &END +Title + C24 molecule +Symmetry + xy xz +*------------------------------------------------------------------------------- +Basis set +C.ano-s...3s2p. +C1 2.5554693883 0.6847359589 3.1247653684 +C2 0.6847359589 2.5554693883 3.1247653684 +C3 -1.8707334294 1.8707334294 3.1247653684 +C4 3.8332040825 1.0271039383 0.8335941950 +C5 1.0271039383 3.8332040825 0.8335941950 +C6 -2.8061001442 2.8061001442 0.8335941950 +End of basis +*------------------------------------------------------------------------------- +NOGUess +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END +Title + C24 molecule +*Occupied +* 18 18 17 18 +charge +2 +Iteration + 45 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title + C24 molecule. +Symmetry + 1 +Spin + 1 +nActEl + 2 0 0 +Inactive + 19 18 16 18 +Ras2 + 0 1 0 1 +LumOrb +Iterations + 50 50 +End of input + +Levshft +0.50 +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + C24 molecule +Frozen + 6 6 6 6 +MaxIterations +50 +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test903.input b/test/examples/inputs/test903.input new file mode 100644 index 0000000000000000000000000000000000000000..37774b2c4d7cde59388a43f3084056eaf715f7ca --- /dev/null +++ b/test/examples/inputs/test903.input @@ -0,0 +1,90 @@ +* $Revision: 7.8 $ +*performance test 903 +*Responsible person: Per-Aake Malmqvist +*Testing: SEWARD, RASSCF, MOTRA, GUGA, MRCI for O2 +*Runtime: about 1 min. +*------------------------------------------------------------------------------- +* +*O2 molecule, MRCI +* +*------------------------------------------------------------------------------- +> export MOLCASMEM=512 +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT +*------------------------------------------------------------------------------- + &SEWARD &END +Title + O2 molecule +Symmetry + x y z +*------------------------------------------------------------------------------- +Basis set +O.ano-l...6s5p4d. +O 1.14 0.00 0.00 +End of basis +*------------------------------------------------------------------------------- +NOGUess +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END +Title + O2 molecule +Occupied + 2 2 0 0 0 0 0 0 +Iterations + 50 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Title + O2 molecule +Spin + 3 +Symmetry + 7 +nActEl + 8 0 0 +Inactive + 2 2 0 0 0 0 0 0 +Ras2 + 1 1 1 1 1 1 0 0 +Iterations + 50,20 +Lumorb +End of input +*------------------------------------------------------------------------------- + &MOTRA &END +Title + O2 molecule. +LumOrb +Frozen + 1 1 0 0 0 0 0 0 +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=GUGA_CHKSUM + + &GUGA &END +Title + O2 molecule +Electrons + 12 +Spin + 3 +Symmetry + 8 +Inactive + 1 1 0 0 0 0 0 0 +Active + 1 1 1 1 1 1 0 0 +CiAll + 7 +End of Input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=CI_DIAG2,E_MRSDCI,CI_DENS1 + &MRCI &END +Title + O2 molecule +SDCI +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test904.input b/test/examples/inputs/test904.input new file mode 100644 index 0000000000000000000000000000000000000000..2ac1bf496e1960dd5aad2ecb63108380fec64ed2 --- /dev/null +++ b/test/examples/inputs/test904.input @@ -0,0 +1,43 @@ +*$Revision: 7.8 $ +*performance test 904 +*Responsible person: Per-Aake Malmqvist +*Testing: SEWARD, RASSCF(CIONLY), 2*H2O +*Runtime: about 6.5 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END +Pkthre +1.0D-11 +Basis set +O.ANO-S...3s2p1d. +O1 .00000000 -4.00000000 .00000000 +O2 .00000000 4.00000000 .00000000 +End of basis +Basis set +H.ANO-S...2s1p. +H1A 1.43354233 -4.00000000 .95295406 +H1B -1.43354233 -4.00000000 .95295406 +H2A 1.43354233 4.00000000 .95295406 +H2B -1.43354233 4.00000000 .95295406 +End of basis +NOGUess +End of input +*------------------------------------------------------------------------------- +>>COPY $MOLCAS/Test/input/test904.InpOrb INPORB +>>export MOLCAS_NOCHECK=RASSCF_ITER,MLTPL + &RASSCF &END +Title + A couple of water molecules +Lumorb +Nactel + 12 0 0 +Spin + 1 +Inactive + 4 +Ras2 + 12 +CIOnly +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test905.input b/test/examples/inputs/test905.input new file mode 100644 index 0000000000000000000000000000000000000000..3c9443ff38d965bfaa76bd667585cbe864a8aacb --- /dev/null +++ b/test/examples/inputs/test905.input @@ -0,0 +1,57 @@ +*$Revision: 7.8 $ +*performance test 905 +*Responsible person: Per-Aake Malmqvist +*Testing: SEWARD, RASSCF, CASPT2 2*H2O +*Runtime: about 7 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END +Pkthre +1.0D-11 +Basis set +O.ANO-L...4s3p2d1f. +O1 .00000000 -2.00000000 .00000000 +O2 .00000000 2.00000000 .00000000 +End of basis +Basis set +H.ANO-L...3s2p1d. +H1A 1.43354233 -2.00000000 .95295406 +H1B -1.43354233 -2.00000000 .95295406 +H2A 1.43354233 2.00000000 .95295406 +H2B -1.43354233 2.00000000 .95295406 +End of basis +End of input +*------------------------------------------------------------------------------- +>>COPY $MOLCAS/Test/input/test905.InpOrb test905.InpOrb +>>Link test905.InpOrb INPORB +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=RASSCF_ITER,MLTPL + &RASSCF &END +Title + A couple of water molecules +Nactel + 8 0 0 +Spin + 1 +Inactive + 6 +Ras2 + 10 +Lumorb +LevShift + 0.6D0 +End of input +*------------------------------------------------------------------------------- + &CASPT2 &END +Title + A couple of water molecules +MaxIterations +20 +IPEA + 0.0 +Frozen + 2 +End of input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test906.input b/test/examples/inputs/test906.input new file mode 100644 index 0000000000000000000000000000000000000000..8fcb3ca22e6372891c95d19358013eb1307a3290 --- /dev/null +++ b/test/examples/inputs/test906.input @@ -0,0 +1,68 @@ +*$Revision: 7.8 $ +*performance test 906 +*Responsible person: Per-Aake Malmqvist +*Testing: SEWARD, RASSCF, RASSI 2*H2O +*Runtime: about 3 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END +Pkthre +1.0D-11 +Basis set +O.ANO-S...3s2p1d. +O1 .00000000 -4.00000000 .00000000 +O2 .00000000 4.00000000 .00000000 +End of basis +Basis set +H.ANO-S...2s1p. +H1A 1.43354233 -4.00000000 .95295406 +H1B -1.43354233 -4.00000000 .95295406 +H2A 1.43354233 4.00000000 .95295406 +H2B -1.43354233 4.00000000 .95295406 +End of basis +NOGUess +End of input +*------------------------------------------------------------------------------- +>>COPY $MOLCAS/Test/input/test906.InpOrb INPORB +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &RASSCF &END +Title + A couple of water molecules +Lumorb +Nactel + 8 0 0 +Spin + 1 +Inactive + 6 +Ras2 + 10 +CIOnly +CIRoots + 5 5 + 1 2 3 4 5 + 1 0 0 0 0 +End of input +*------------------------------------------------------------------------------- +>COPY $Project.JobIph JOB001 +>COPY $Project.JobIph JOB002 +>COPY $Project.JobIph JOB003 +>COPY $Project.JobIph JOB004 +>COPY $Project.JobIph JOB005 + &RASSI &END +Nrofjobiphs + 5 1 1 1 1 1 + 1 + 2 + 3 + 4 + 5 +End of input +>>RM JOB001 +>>RM JOB002 +>>RM JOB003 +>>RM JOB004 +>>RM JOB005 +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test907.input b/test/examples/inputs/test907.input new file mode 100644 index 0000000000000000000000000000000000000000..8bee1c9331bc9e4d54bbe5d9cb268feff22767a2 --- /dev/null +++ b/test/examples/inputs/test907.input @@ -0,0 +1,63 @@ +*$Revision: 7.8 $ +*performance test 907 +*Responsible person: Per-Olof Widmark +*Testing: SEWARD, DFT for the glycine dimer +*Runtime: about 8 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END +Title + Glycine dimer +*------------------------------------------------------ +Basis set +C.ano-s...3s2p. +C01 0.000000 0.000000 1.460000 Angstrom +C02 1.403962 0.000000 2.015868 Angstrom +C03 2.915435 1.545990 4.754830 Angstrom +C04 3.019891 1.331935 3.263733 Angstrom +End of basis +*------------------------------------------------------ +Basis set +N.ano-s...3s2p. +N01 0.000000 0.000000 0.000000 Angstrom +N02 1.706951 1.137929 2.655333 Angstrom +End of basis +*------------------------------------------------------ +Basis set +O.ano-s...3s2p. +O01 2.161436 -0.947142 1.883370 Angstrom +O02 2.396738 2.537987 5.239902 Angstrom +O03 3.353052 0.721305 5.540187 Angstrom +End of basis +*------------------------------------------------------ +Basis set +H.ano-s...2s. +H01 0.475176 0.823029 -0.336000 Angstrom +H02 -0.513634 0.911588 1.830524 Angstrom +H03 -0.513634 -0.911588 1.830524 Angstrom +H04 -0.950352 0.000000 -0.336000 Angstrom +H05 0.992736 1.864499 2.704260 Angstrom +H06 3.201315 1.019162 6.429432 Angstrom +H07 3.503453 2.228788 2.823368 Angstrom +H08 3.644919 0.430975 3.091365 Angstrom +End of basis +*------------------------------------------------------ +Grid Input +Crowding +5.0 +RQUAD +LOG3 +End of Grid Input +*------------------------------------------------------ +NOGUess +End of input +*------------------------------------------------------ +>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,DFT_ENERGY,NQ_DENSITY + &SCF &END +Title + Glycine dimer +KSDFT +B3LYP +End of input +*------------------------------------------------------ diff --git a/test/examples/inputs/test908.input b/test/examples/inputs/test908.input new file mode 100644 index 0000000000000000000000000000000000000000..5a2356fb2624a4bf36d339e288baa749275ea656 --- /dev/null +++ b/test/examples/inputs/test908.input @@ -0,0 +1,196 @@ +*$Revision: 7.8 $ +*performance test 908 +*Responsible person: Per-Aake Malmqvist +*Testing: SEWARD, SCF and CCSD(T) for CN +*Runtime: about 13 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END +Title +CN +Square +NoPack +Basis set +* +* Reference +* +* polarization and/or diffuse functions +* CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f] +* CARBON Diffuse (1s,1p,1d,1f) + C..... / inline + 6. 3 +* S-type functions + 11 5 + 8236.00000000 + 1235.00000000 + 280.80000000 + 79.27000000 + 25.59000000 + 8.99700000 + 3.31900000 + 0.90590000 + 0.36430000 + 0.12850000 + 0.04402000 + 0.00053100 -0.00011300 0.00000000 0.00000000 0.00000000 + 0.00410800 -0.00087800 0.00000000 0.00000000 0.00000000 + 0.02108700 -0.00454000 0.00000000 0.00000000 0.00000000 + 0.08185300 -0.01813300 0.00000000 0.00000000 0.00000000 + 0.23481700 -0.05576000 0.00000000 0.00000000 0.00000000 + 0.43440100 -0.12689500 0.00000000 0.00000000 0.00000000 + 0.34612900 -0.17035200 0.00000000 0.00000000 0.00000000 + 0.03937800 0.14038200 1.00000000 0.00000000 0.00000000 + -0.00898300 0.59868400 0.00000000 0.00000000 0.00000000 + 0.00238500 0.39538900 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 +* P-type functions + 6 4 + 18.71000000 + 4.13300000 + 1.20000000 + 0.38270000 + 0.12090000 + 0.03569000 + 0.01403100 0.00000000 0.00000000 0.00000000 + 0.08686600 0.00000000 0.00000000 0.00000000 + 0.29021600 0.00000000 0.00000000 0.00000000 + 0.50100800 1.00000000 0.00000000 0.00000000 + 0.34340600 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 1.00000000 +* D-type functions + 3 3 + 1.09700000 + 0.31800000 + 0.10000000 + 1.00000000 0.00000000 0.00000000 + 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 1.00000000 +* F-type functions + 2 2 + 0.76100000 + 0.26800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 +*Cartesian +C 0.0 0.0 -0.5859 Angstrom +End of basis +Basis set +* +* Reference +* +* polarization and/or diffuse functions +* NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] +* NITROGEN Diffuse (1s,1p,1d,1f) + N..... / inline + 7. 3 +* S-type functions + 11 5 + 11420.00000000 + 1712.00000000 + 389.30000000 + 110.00000000 + 35.57000000 + 12.54000000 + 4.64400000 + 1.29300000 + 0.51180000 + 0.17870000 + 0.05760000 + 0.00052300 -0.00011500 0.00000000 0.00000000 0.00000000 + 0.00404500 -0.00089500 0.00000000 0.00000000 0.00000000 + 0.02077500 -0.00462400 0.00000000 0.00000000 0.00000000 + 0.08072700 -0.01852800 0.00000000 0.00000000 0.00000000 + 0.23307400 -0.05733900 0.00000000 0.00000000 0.00000000 + 0.43350100 -0.13207600 0.00000000 0.00000000 0.00000000 + 0.34747200 -0.17251000 0.00000000 0.00000000 0.00000000 + 0.04126200 0.15181400 1.00000000 0.00000000 0.00000000 + -0.00850800 0.59994400 0.00000000 0.00000000 0.00000000 + 0.00238400 0.38746200 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 +* P-type functions + 6 4 + 26.63000000 + 5.94800000 + 1.74200000 + 0.55500000 + 0.17250000 + 0.04910000 + 0.01467000 0.00000000 0.00000000 0.00000000 + 0.09176400 0.00000000 0.00000000 0.00000000 + 0.29868300 0.00000000 0.00000000 0.00000000 + 0.49848700 1.00000000 0.00000000 0.00000000 + 0.33702300 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 1.00000000 +* D-type functions + 3 3 + 1.65400000 + 0.46900000 + 0.15100000 + 1.00000000 0.00000000 0.00000000 + 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 1.00000000 +* F-type functions + 2 2 + 1.09300000 + 0.36400000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 +*Cartesian +N 0.0 0.0 0.5859 Angstrom +End of basis +NOGUess +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END +Occupied +6 +End of input +*------------------------------------------------------------------------------- + &RASSCF &END +Outorbitals +Canonical +Spin +2 +Symmetry +1 +Iterations +50,50 +THRS +1.0d-11 0.41d-6 0.41d-6 +Nactel +1 0 0 +Inactive +6 +Ras2 +1 +LumOrb +LevShift +0.5 +End of input +*------------------------------------------------------------------------------- + &MOTRA &END +JobIph +Frozen +1 +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=E_CCSD + &CCSDT &END +Title +CN benchmark +Denominators +2 +Shift +0.2,0.2 +Accuracy +1.0d-9 +Adaptation +1 +Extrapolation +5,4 +Triples +3 +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test909.input b/test/examples/inputs/test909.input new file mode 100644 index 0000000000000000000000000000000000000000..67085e0b33a36ae2522f71ee6ca2cbc3669cde0f --- /dev/null +++ b/test/examples/inputs/test909.input @@ -0,0 +1,83 @@ +*$Revision: 7.8 $ +*performance test 909 +*Responsible person: Francesco Aquilante +*Testing: SEWARD, SCF with Cholesky integrals for C10H22 +*Runtime: about 3 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + +Title + C10H22 + +Cholesky +ChoInput +thrcom + 1.0d-4 +EndChoInput + +Basis Set +C.cc-pVDZ..... +C1 0.2880966 0.0000000 5.6855918 /Angstrom +C2 -0.5361355 0.0000000 4.4080693 /Angstrom +C3 0.3556730 0.0000000 3.1667766 /Angstrom +C4 -0.4766840 0.0000000 1.8836089 /Angstrom +C5 0.4160764 0.0000000 0.6416572 /Angstrom +C6 -0.4160764 0.0000000 -0.6416572 /Angstrom +C7 0.4766840 0.0000000 -1.8836089 /Angstrom +C8 -0.3556730 0.0000000 -3.1667766 /Angstrom +C9 0.5361355 0.0000000 -4.4080693 /Angstrom +C10 -0.2880966 0.0000000 -5.6855918 /Angstrom +End Of Basis + +Basis Set +H.cc-pVDZ..... +H1 0.9268583 0.8873310 5.7402420 /Angstrom +H2 0.9268583 -0.8873310 5.7402420 /Angstrom +H3 -0.3689673 0.0000000 6.5609518 /Angstrom +H4 -1.1863708 0.8824905 4.3996277 /Angstrom +H5 -1.1863708 -0.8824905 4.3996277 /Angstrom +H6 1.0069515 -0.8824124 3.1823183 /Angstrom +H7 1.0069515 0.8824124 3.1823183 /Angstrom +H8 -1.1277263 0.8825468 1.8680308 /Angstrom +H9 -1.1277263 -0.8825468 1.8680308 /Angstrom +H10 1.0671594 -0.8825269 0.6573113 /Angstrom +H11 1.0671594 0.8825269 0.6573113 /Angstrom +H12 -1.0671594 0.8825269 -0.6573113 /Angstrom +H13 -1.0671594 -0.8825269 -0.6573113 /Angstrom +H14 1.1277263 -0.8825468 -1.8680308 /Angstrom +H15 1.1277263 0.8825468 -1.8680308 /Angstrom +H16 -1.0069515 0.8824124 -3.1823183 /Angstrom +H17 -1.0069515 -0.8824124 -3.1823183 /Angstrom +H18 1.1863708 -0.8824905 -4.3996277 /Angstrom +H19 1.1863708 0.8824905 -4.3996277 /Angstrom +H20 0.3689673 0.0000000 -6.5609518 /Angstrom +H21 -0.9268583 0.8873310 -5.7402420 /Angstrom +H22 -0.9268583 -0.8873310 -5.7402420 /Angstrom +End Of Basis + +End Of Input +*------------------------------------------------------------------------------- + &GuessOrb &End +End of Input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END +Title + C10H22 +ChoInput +LocK +time +EndOfChoInput +Occupied + 41 +QNRThr + 0.0d0 +Iter + 50 +THREsholds + 1.0d-3 1.0d-2 1.0d-2 1.0d-2 +End of Input +*------------------------------------------------------------------------------- + diff --git a/test/examples/inputs/test910.input b/test/examples/inputs/test910.input new file mode 100644 index 0000000000000000000000000000000000000000..ea93046d63d37c71a731a5fd399ea862d7a7ac56 --- /dev/null +++ b/test/examples/inputs/test910.input @@ -0,0 +1,31 @@ +*$Revision: 7.8 $ +*performance test 910 +*Responsible person: Roland Lindh +*Testing: SEWARD for H2CHfH2 +*Runtime: about 3 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT +>>export MOLCASMEM=512 +*------------------------------------------------------------------------------- + &SEWARD &END +Title + H2CHfH2 +Douglas-Kroll +Basis set +Hf.ano-rcc...7s6p4d1f. + Hf 0.1274084559 -0.0956247065 3.9951014946 +End of basis +Basis set +C.ano-rcc...3s2p1d. + C -0.1035320430 0.0323071443 0.1807064930 +End of basis +Basis set +H.ano-rcc...3s2p. + H1 3.9253408643 -0.2222639524 4.1229258949 + H2 -0.2229390778 3.6587118005 4.5624594149 + H3 2.0354803876 0.0779720105 0.3698321328 + H4 -0.6752300195 0.1810514713 -1.7801317100 +End of basis +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test911.input b/test/examples/inputs/test911.input new file mode 100644 index 0000000000000000000000000000000000000000..11174c33a5df5edc40caae3e44231dea0778e1d4 --- /dev/null +++ b/test/examples/inputs/test911.input @@ -0,0 +1,57 @@ +*$Revision: 7.8 $ +*performance test 911 +*Responsible person: Roland Lindh +*Testing: SEWARD and DFT for (NO)(CH3)3 +*Runtime: about 12 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + +Basis set +H.ANO-L...2s1p. + +H1 -1.5907716854 0.7933669425 -1.1905773419 Angstrom +H2 -0.0924959171 0.2916870860 -2.0768722548 Angstrom +H3 -0.0835498382 1.7984739319 -1.1054963415 Angstrom +H4 -1.5845564648 -1.4324160117 -0.0613518424 Angstrom +H5 -0.0766935305 -1.9464548014 0.8031168244 Angstrom +H6 -0.0823415358 -1.8491636216 -0.9857987672 Angstrom +H7 -0.0889475821 0.0667272900 2.1201652731 Angstrom +H8 -0.0833513449 1.6685762520 1.3152830462 Angstrom +H9 -1.5894282881 0.6583507756 1.2949389869 Angstrom + +End of basis + +Basis set +N.ANO-L...3s2p1d. + +N1 0.0235912756 0.0062364332 0.0122411000 Angstrom +End of basis + + +Basis set +O.ANO-L...3s2p1d. + +O1 1.3967375927 -0.0132502556 0.0102710263 Angstrom +End of basis + +Basis set +C.ANO-L...3s2p1d. + +C1 -0.4913898621 0.7867716347 -1.1850069715 Angstrom +C2 -0.4849746143 -1.4166960691 -0.0638879593 Angstrom +C3 -0.4901223385 0.6537449905 1.2870041123 Angstrom + +End of Basis +End of input +*------------------------------------------------------------------------------- + &GUESSORB &END +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,NQ_DENSITY,DFT_ENERGY + &SCF &END +KSDFT +B3LYP +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test912.input b/test/examples/inputs/test912.input new file mode 100644 index 0000000000000000000000000000000000000000..b565bdd643a4bccd961531f84fbbaddce22a77d3 --- /dev/null +++ b/test/examples/inputs/test912.input @@ -0,0 +1,54 @@ +* $Revision: 7.8 $ +*performance test 912 +*Responsible person: Roland Lindh +*Testing: SEWARD, DFT, ALASKA,Numerical_Gradient,SlapAf for H2O +*Runtime: about 12 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT,DFT_ENERGY,NQ_DENSITY +>>>>> SET MAXITER 300 <<<< +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT +&SEWARD &END +Title + The integrals Generated: Thu Feb 16 16:00:33 2006 +Symmetry +X Y +Basis Set +H.cc-pVDZ.Dunning.4s1p.2s1p.. + H1 0.0000000000 1.5925423006 1.6830323005 +End of Basis Set +Basis Set +O.cc-pVDZ.Dunning.9s4p1d.3s2p1d. + O1 0.0000000000 0.0000000000 0.1272173990 +End of Basis Set +End of Input +*------------------------------------------------------------------------------- +*&GuessOrb &End +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,DFT_ENERGY,NQ_DENSITY,GRAD + &SCF &End +Title + The SCF part +Charge + 0 +KSDFT +B3LYP5 +End of Input +*------------------------------------------------------------------------------- + &Alaska &End +Numerical +Delta +0.005 +End of Input +*------------------------------------------------------------------------------- + &SLAPAF &END +Iterations +10 +MaxStep +0.5 +End of input +*&Last_Energy +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- +End of Input diff --git a/test/examples/inputs/test914.input b/test/examples/inputs/test914.input new file mode 100644 index 0000000000000000000000000000000000000000..a4e8bd9fc7e7bb1f88491baa33f24f95ced89990 --- /dev/null +++ b/test/examples/inputs/test914.input @@ -0,0 +1,66 @@ +*$Revision: 7.8 $ +*performance test 914 +*Responsible person: Roland Lindh +*Testing: CASPT2.minimum_optimization, C2v for H2O +*Runtime: about 1 min. +*------------------------------------------------------------------------------- +*CASPT2 minimum energy optimization for water in C2v +*File: CASPT2.minimum_optimization_C2v.H2O +* +>>export MOLCAS_THR=2 +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT,SCF_ITER +>>> Set maxiter 100 +>>> Do while +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + + &SEWARD &END +Title + H2O caspt2 minimum optimization +Symmetry + X Z +Basis set +O.ANO-S...3s2p1d. +O 0.000000 0.000000 0.000000 Angstrom +End of basis +Basis set +H.ANO-S...2s1p. +H1 0.000000 0.758602 0.504284 Angstrom +End of basis +End of input +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,E_SCF,E_RASSCF,E_CASPT2 + +>>> If ( Iter = 1 ) <<< + + &SCF &END +Title + H2O caspt2 minimum optimization +End of input + +>>> EndIf <<< + + &RASSCF &END +Title + H2O caspt2 minimum optimization +nActEl + 8 0 0 +Inactive + 1 0 0 0 +Ras2 + 3 1 2 0 +End of input + + &CASPT2 &END +Title + H2O caspt2 minimum optimization +Frozen + 1 0 0 0 +End of Input + + &ALASKA &END +End of input + + &SLAPAF &END +End of input + +>>> EndDo diff --git a/test/examples/inputs/test915.input b/test/examples/inputs/test915.input new file mode 100644 index 0000000000000000000000000000000000000000..b156aadfe44b977ab914a13408ae42abf982bd49 --- /dev/null +++ b/test/examples/inputs/test915.input @@ -0,0 +1,62 @@ +*comdeck $Revision: 7.8 $ +*performance test 915 +*Responsible person: Per-Olof Widmark +*Testing: SCF, DFT, ALASKA for C2H6 +*Runtime: about 8 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &Seward &End + +Title +Ethane DFT test job + +Basis Set +C.cc-pVTZ.... +C1 -0.2003259123 0.0000035750 -1.4269296645 +C2 0.2003259152 -0.0000036219 1.4269296891 +End of Basis + + +Basis Set +H.cc-pVTZ.... +H11 -2.2104549009 0.0000059687 -1.9008373239 +H12 0.6485856097 -1.6668156152 -2.3021358629 +H13 0.6485871698 1.6668264232 -2.3021274863 +H21 2.2104552029 -0.0000054231 1.9008370916 +H22 -0.6485871175 -1.6668267218 2.3021277122 +H23 -0.6485859986 1.6668159265 2.3021355766 +End of Basis + +Grid input +Fixed Grid +NoRo +RQUAD +LOG3 +Crowding +5.0 +End of Grid Input + +NOGUess +End of Input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,NQ_DENSITY,DFT_ENERGY + &SCF &End +Occupied +9 +Core +End of Input +*------------------------------------------------------------------------------- +>>LINK $Project.ScfOrb INPORB + &SCF &End +Occupied +9 +LUMORB +KSDFT +B3LYP +End of Input +*------------------------------------------------------------------------------- + &Alaska &End +Show +End of input +*------------------------------------------------------------------------------- diff --git a/test/examples/inputs/test916.input b/test/examples/inputs/test916.input new file mode 100644 index 0000000000000000000000000000000000000000..89b2c5d890b74cad7624ba8309ea45136d817e97 --- /dev/null +++ b/test/examples/inputs/test916.input @@ -0,0 +1,53 @@ +*$Revision: 7.8 $ +*performance test +*Responsible person: Per Ake Malmqvist +*Testing: SEWARD, RASSCF, RASSI +*Runtime: about 3 min. +*------------------------------------------------------------------------------- +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT +&SEWARD +Pkthre +1.0D-11 +Basis set +C.ANO-S...3s2p1d. +C1 0.00000 0.00000 -1.98155 Angstrom +C2 0.00000 0.00000 -0.73585 Angstrom +C3 0.00000 0.00000 0.62085 Angstrom +C4 0.00000 0.00000 1.91075 Angstrom +C5 0.00000 0.00000 3.24785 Angstrom +End of basis +Basis set +H.ANO-S...2s1p. +H 0.00000 0.00000 -3.06205 Angstrom +End of basis +NoGuess +End of input +*------------------------------------------------------------------------------- +>> COPY $MOLCAS/Test/input/test916.RasOrb INPORB +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &RASSCF +Title + C5H (A linear molecule) +Lumorb +Nactel + 9 0 0 +Spin + 2 +Inactive + 11 +Ras2 + 10 +SDAV + 500 +CIRoots + 4 4 1 +Tight + 1.0D-8 1.0D-5 +End of input +*------------------------------------------------------------------------------- +&RASSI +Nr of JobIph files + 1 4 + 1 2 3 4 +End of Input diff --git a/test/examples/inputs/test917.input b/test/examples/inputs/test917.input new file mode 100644 index 0000000000000000000000000000000000000000..fa02f1122cb818f29b61294c82f198c77a70a0c6 --- /dev/null +++ b/test/examples/inputs/test917.input @@ -0,0 +1,70 @@ +*$Revision: 7.8 $ +*performance test 917 replaces test 913 +*Responsible person: Roland Lindh (913), PA Malmqvist (917) +*Testing: SEW,SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF for H2O +*Comment: Numerical frequencies +*Runtime: about 5 min. +*------------------------------------------------------------------------------- +>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< +>>export MOLCAS_MOLDEN=OFF +>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT +&SEWARD +Title +water, OH=0.972933 A, HOH=104.32 deg, ANO-L 3s2p1d/2s1p +Symmetry + x +Basis set +H.ANO-L...2s1p. +H1 0.000000 1.451990 -1.127870 +H2 0.000000 -1.451990 -1.127870 +End of basis +Basis set +O.ANO-L...3s2p1d. +O 0.000000 0.000000 0.000000 +End of basis +End of input +*------------------------------------------------------------------------------- +>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,E_SCF,E_RASSCF,E_CASPT2 +>>> IF ( ITER = 1 ) <<< +&SCF +End of input +>>> ENDIF <<< +*------------------------------------------------------------------------------- +&RASSCF +Title +water Cs Act orb 6,2 Act el 8, energy: -76.17598395 (CASSCF) +NACTEL + 8 0 0 +Inactive + 1 0 +Ras2 + 6 2 +ITER +100 100 +LUMORB +Tight + 1.0D-9 1.0D-5 +Thrsh + 1.0D-10 1.0D-2 1.0D-6 +End of Input +*------------------------------------------------------------------------------- +&CASPT2 +* water +* energy: -76.2639682490 (CASPT2) +MaxIterations +20 +End of Input +*------------------------------------------------------------------------------- + &Alaska &End +End of Input +*------------------------------------------------------------------------------- + &Slapaf &End +* water +* Harm freq (cm-1) : 1622.57 3783.79 3915.59 +* IR inten (km/mol): 70.7 23.6 184.0 +Numerical Hessian +Iterations + 0 +End of Input +>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*------------------------------------------------------------------------------- diff --git a/test/examples/test000.input.out b/test/examples/test000.input.out new file mode 100644 index 0000000000000000000000000000000000000000..125752a192cd72dec00f47cca02256434454257d --- /dev/null +++ b/test/examples/test000.input.out @@ -0,0 +1,1805 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test000.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test000.input.13491 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:24:41 2016 + +++ --------- Input file --------- + + >export MOLCAS_PRINT=VERBOSE + &GATEWAY + coord + 2 + angstrom + H 0.350000000 0.000000000 0.000000000 + H -0.350000000 0.000000000 0.000000000 + basis + H.DZ.... + &SEWARD + &SCF + Title + H2, DZ Basis set + &RASSCF + Title + H2, DZ Basis set + nActEl + 2 0 0 + Ras2 + 1 1 0 0 0 0 0 0 + &ALASKA + &SLAPAF + &CASPT2 + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 14:24:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:24:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Found SYMMETRY generators: x y z + + + Basis Set 1 Label: H.DZ + Basis set is read from library:basis_library + Basis Set Reference(s): + H. Horn, Aug. 91 + H (4s) -> [2s] + + + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Basis set label:H.DZ..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + + Label Cartesian Coordinates / Bohr + + H1 0.6614041436 0.0000000000 0.0000000000 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.661404 0.000000 0.000000 0.350000 0.000000 0.000000 + 2 H1 -0.661404 0.000000 0.000000 -0.350000 0.000000 0.000000 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 2.01565 + + Center of mass + X Y Z + 0.00000 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.66140 0.00000 0.00000 1.00782 + -0.66140 0.00000 0.00000 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.0000E+00 + Y 0.0000E+00 0.1607E+04 + Z 0.0000E+00 0.0000E+00 0.1607E+04 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.1607E+04 0.1607E+04 0.0000E+00 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.0000E+00 0.1000E+01 + Y 0.1000E+01 0.0000E+00 0.0000E+00 + Z 0.0000E+00 0.1000E+01 0.0000E+00 + + The Rotational Constants + (cm-1) (GHz) + 68.272 2046.756 + 68.272 2046.756 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0) = 0.000 + + E(J= 1) = 136.545 + + E(J= 2) = 409.635 + + E(J= 3) = 819.269 + + E(J= 4) = 1365.448 + + E(J= 5) = 2048.173 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:H.DZ..... + + Type + s + No. Exponent Contraction Coefficients + 1 0.130107010D+02 0.019682 0.000000 + 2 0.196225720D+01 0.137965 0.000000 + 3 0.444537960D+00 0.478319 0.000000 + 4 0.121949620D+00 0.000000 1.000000 + + Number of primitives 8 + Number of basis functions 4 + + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : ag + Basis function(s) of irrep: + + Basis Label Type Center Phase + 1 H1 1s 1 1 2 1 + 2 H1 1s 1 1 2 1 + + Irreducible representation : b3u + Basis function(s) of irrep: x + + Basis Label Type Center Phase + 3 H1 1s 1 1 2 -1 + 4 H1 1s 1 1 2 -1 + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 2 2 0 0 0 0 0 0 + + + Nuclear Potential Energy 0.75596744 au + + +--- Stop Module: gateway at Fri Oct 7 14:24:42 2016 /rc=0 --- +--- Start Module: seward at Fri Oct 7 14:24:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:24:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + Unitary symmetry adaptation + + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : ag + Basis function(s) of irrep: + + Basis Label Type Center Phase + 1 H1 1s 1 1 2 1 + 2 H1 1s 1 1 2 1 + + Irreducible representation : b3u + Basis function(s) of irrep: x + + Basis Label Type Center Phase + 3 H1 1s 1 1 2 -1 + 4 H1 1s 1 1 2 -1 + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 2 2 0 0 0 0 0 0 + + + Nuclear Potential Energy 0.75596744 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 2 2 0 0 0 0 0 0 + + + SEWARD will use a sorting area of 32768 Words(Real*8) in the first phase (= 4 bins). + SEWARD will use a sorting area of 16 Words(Real*8) in the second phase. + + + Integrals are written in MOLCAS2 format + Number of integrals written on Disk = 43 + Number of nonzero integrals = 112 + Packing accuracy = 0.1000E-11 + Highest disk address written 2116 + Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 2 ONEINT 0.98 0.00 1.95 0.04 18.56 + 11 RUNFILE 0.06 0.01 0.05 0.01 0.05 + 22 RYSRW 0.39 0.01 0.06 0.00 0.00 + 40 ORDINT 1.03 0.01 2.00 0.02 2.16 + 50 TEMP01 0.50 0.00 0.50 0.01 0.52 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.03 6.51 0.07 21.28 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.00 + Seward 0.09 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.00 + Seward 0.33 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 1. + +--- Stop Module: seward at Fri Oct 7 14:24:43 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:24:43 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:24:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016 + + + ***************************************************************************************************************************** + * * + * H2, DZ Basis set * + * * + ***************************************************************************************************************************** + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.35000 0.00000 0.00000 + 2 H1 -0.35000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 1 0 0 0 0 0 0 0 + Secondary orbitals 1 2 0 0 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 2 2 0 0 0 0 0 0 + Number of basis functions 2 2 0 0 0 0 0 0 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -1.10953766 -2.47844000 0.61293490 0.00E+00 0.14E+00* 0.77E-01* 0.84E+00 0.17E+01 NoneDa 0. + 2 -1.12233194 -2.53563585 0.65733647 -0.13E-01* 0.26E-01* 0.14E-01* 0.19E+00 0.42E-01 Damp 0. + 3 -1.12274989 -2.54402697 0.66530963 -0.42E-03* 0.24E-02* 0.14E-01* 0.43E-02 0.49E-02 QNRc2D 0. + 4 -1.12276488 -2.54554602 0.66681369 -0.15E-04* 0.58E-03* 0.50E-03* 0.38E-16 0.63E-16 QNRc2D 0. + 5 -1.12276546 -2.54590502 0.66717212 -0.58E-06* 0.50E-06 0.43E-06 0.14E-15 0.31E-15 QNRc2D 0. + 6 -1.12276546 -2.54590533 0.66717243 -0.43E-12 0.22E-06 0.70E-09 0.92E-16 0.77E-16 QNRc2D 0. + + Convergence after 6 Macro Iterations and 0 additional LS Iterations... + + + + This job can be restarted with the RESTART option! + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -1.1227654600 + One-electron energy -2.5459053307 + Two-electron energy 0.6671724265 + Nuclear repulsion energy 0.7559674442 + Kinetic energy (interpolated) 1.1300282878 + Virial theorem 0.9935728796 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000007 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 + Energy -0.6058 0.4683 + Occ. No. 2.0000 0.0000 + + 1 H1 1s 0.5978 -0.9749 + 2 H1 1s 0.2214 1.0272 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 + Energy 0.2048 + Occ. No. 0.0000 + + 1 H1 1s -0.1880 + 2 H1 1s -2.9276 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 + 1s 1.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + H1 :E H1 :x 1.000 + + + Expectation values of various operators + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -2.00000000 + Total nuclear 2.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -2.01787261 0.00000000 0.00000000 -1.43475543 0.00000000 -1.43475543 + Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Total -1.14296173 0.00000000 0.00000000 -1.43475543 0.00000000 -1.43475543 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -0.58311718 0.00000000 0.00000000 0.29155859 0.00000000 0.29155859 + Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544 + Total 0.29179371 0.00000000 0.00000000 -0.14589685 0.00000000 -0.14589685 + + + Statistics and timing + --------------------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Part of the program CPU fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input processing : 0.00 0.00 + 2) Wave function optimization : 0.01 0.10 + Line Search Iterations (QNR steps) : 0.00 0.00 + a ) calculation of the density : 0.00 0.00 + b ) contraction with integrals : 0.00 0.00 + c ) acceleration of convergence : 0.00 0.00 + recursive BFGS (QNR steps) : 0.00 0.00 + d ) solution to Roothaan-Hall equations : 0.00 0.00 + d') rotate MOs C with U (QNR steps) : 0.00 0.00 + U=exp(kap) : 0.00 0.00 + via Taylor expansion (sin/cos) : 0.00 0.00 + via transformation to Schur basis : 0.00 0.00 + e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 + f ) other calculations : 0.00 0.00 + 3) Final processing (generation of outputs) : 0.06 0.60 + + T O T A L : 0.10 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 + 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 + 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 + 29 SOYVEC 0.00 0.00 0.00 0.01 0.00 + 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 + 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 + 36 GRADIENT 0.00 0.00 0.00 0.01 0.00 + 37 SODGRAD 0.00 0.00 0.00 0.01 0.00 + 38 SOXVEC 0.00 0.00 0.00 0.01 0.00 + 39 SODELTA 0.00 0.00 0.00 0.01 0.00 + 40 ORDINT 1.03 0.02 6.03 0.00 0.03 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.03 8.03 0.04 0.03 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.00 + WfCtl 0.07 + SCF 0.07 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.00 + WfCtl 0.15 + SCF 0.23 + Communication 0.00 + + Task statistic: + 1 + Tasks 0. + SO_ShlQ 0. + Disksize 0. + +--- Stop Module: scf at Fri Oct 7 14:24:44 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:24:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:24:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Orbital specification was read from input. + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.35000 0.00000 0.00000 + 2 H1 -0.35000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 2 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 0 0 0 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 0 0 0 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 1 1 0 0 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 2 2 0 0 0 0 0 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Orbitals from runfile: scf orbitals + Detected SCF orbitals + The MO-coefficients are taken from scf orbitals on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 3 1 -1.12542579 0.00E+00 -0.62E+00* 1 2 2 0.75E-02* 0.00 0.00 SX NO 0.00 + 2 1 3 1 -1.14031708 -0.15E-01* -0.84E-01 1 2 1 0.11E-01* 0.00 0.00 SX NO 0.00 + 3 1 3 1 -1.14099064 -0.67E-03* -0.37E-01 1 2 1 0.38E-02* 0.00 0.00 SX NO 0.00 + 4 1 3 1 -1.14110847 -0.12E-03* -0.16E-01 1 2 1 0.13E-02* 0.00 0.00 SX NO 0.00 + 5 1 3 1 -1.14112997 -0.21E-04* -0.12E-01 1 2 1 0.51E-03* 0.00 1.76 LS YES 0.00 + 6 1 3 1 -1.14113484 -0.49E-05* -0.39E-03 1 2 1 -0.11E-03* 0.00 1.02 QN YES 0.00 + 7 1 2 1 -1.14113485 -0.12E-07* -0.22E-04 1 2 1 -0.19E-04 0.00 1.13 QN YES 0.00 + 8 1 2 1 -1.14113485 -0.21E-09 0.14E-05 1 2 1 -0.33E-06 0.00 1.01 QN YES 0.00 + Convergence after 8 iterations + 9 1 2 1 -1.14113485 -0.12E-12 0.14E-05 1 2 1 -0.37E-08 0.00 1.01 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -1.141135 + conf/sym 1 2 Coeff Weight + 1 2 0 0.99445 0.98892 + 2 0 2 -0.10524 0.01108 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.977847 + sym 2: 0.022153 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 2 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 0 0 0 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 0 0 0 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 1 1 0 0 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 2 2 0 0 0 0 0 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -1.14113485 + RASSCF energy for state 1 -1.14113485 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.503E-05 + Max non-diagonal density matrix element 0.135E-05 + Maximum BLB matrix element -0.370E-08 + (orbital pair 1, 2 in symmetry 1) + Norm of electronic gradient 0.406E-08 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -1.14113485 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9778 + + 1 H1 1s 0.6049 + 2 H1 1s 0.2138 + + + + Molecular orbitals for symmetry species 2: b3u + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0222 + + 1 H1 1s -1.4965 + 2 H1 1s -0.3141 + + Von Neumann Entropy (Root 1) = 0.08785 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 + 1s 1.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + H1 :E H1 :x 0.958 + + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -2.00000000 + Total nuclear 2.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -2.00613500 0.00000000 0.00000000 -1.40347719 0.00000000 -1.40347719 + Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Total -1.13122412 0.00000000 0.00000000 -1.40347719 0.00000000 -1.40347719 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -0.60265780 0.00000000 0.00000000 0.30132890 0.00000000 0.30132890 + Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544 + Total 0.27225308 0.00000000 0.00000000 -0.13612654 0.00000000 -0.13612654 + + + Input file to MOLDEN was generated! + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + + Timings + ------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + time fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input section : 0.01 0.12 + - Input processing : 0.01 0.12 + - Create GUGA tables : 0.00 0.00 + - Create determinant tables : 0.00 0.00 + 2) Wave function optimization : 0.03 0.38 + - transformation section : 0.01 0.13 + . AO=>MO integral transformation : 0.00 0.00 + . Fock-matrix generation : 0.00 0.00 + - CI optimization : 0.01 0.12 + . construct Hdiag : 0.00 0.00 + . construct Hsel : 0.00 0.00 + . Davidson diagonalization : 0.00 0.00 + .. sigma vector generation : 0.00 0.00 + .. HCSCE : 0.00 0.00 + .. page_in/page_out : 0.00 0.00 + . density matrix generation : 0.01 0.12 + - orbital optimization : 0.00 0.00 + 3) Output section : 0.04 0.50 + - Create/update the file RELAX : 0.01 0.13 + - Create/update the file RUNFILE : 0.00 0.00 + - Create/update the file JOBIPH : 0.03 0.38 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total : 0.08 1.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.05 0.01 0.05 0.00 0.00 + 13 TRAINT 0.00 0.01 0.00 0.01 0.00 + 15 JOBIPH 0.57 0.06 0.54 0.13 4.29 + 27 TEMP02 0.01 0.02 0.00 0.03 0.00 + 37 TEMP01 0.00 0.00 0.00 0.00 0.00 + 40 ORDINT 1.03 0.05 12.03 0.00 0.00 + 77 ONEINT 0.98 0.15 95.71 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.29 108.33 0.17 4.29 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + +--- Stop Module: rasscf at Fri Oct 7 14:24:45 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:24:46 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:24:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : ag + Basis function(s) of irrep: + + Basis Label Type Center Phase + 1 H1 x 1 1 2 -1 + + Irreducible representation : b3u + Basis function(s) of irrep: x + + Basis Label Type Center Phase + 2 H1 x 1 1 2 1 + + Irreducible representation : b2u + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 3 H1 y 1 1 2 1 + + Irreducible representation : b1g + Basis function(s) of irrep: xy, Rz + + Basis Label Type Center Phase + 4 H1 y 1 1 2 -1 + + Irreducible representation : b1u + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 5 H1 z 1 1 2 1 + + Irreducible representation : b2g + Basis function(s) of irrep: xz, Ry + + Basis Label Type Center Phase + 6 H1 z 1 1 2 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: CASSCF + + A total of 1792. entities were prescreened and 1666. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: ag + + H1 x -0.5832885E-01 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.05 0.01 0.05 0.01 0.05 + 22 RYSRW 0.39 0.01 0.06 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.02 0.10 0.01 0.05 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + Drvk2 0.00 + Drvh1 0.01 + Drvg1 0.00 + DrvDFT 0.00 + DrvRI 0.00 + Alaska 0.01 + Communication 0.00 + + Elapsed times: + 1 + Drvk2 0.00 + Drvh1 0.00 + Drvg1 0.00 + DrvDFT 0.00 + DrvRI 0.00 + Alaska 0.10 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 1. + NPass 0. + +--- Stop Module: alaska at Fri Oct 7 14:24:46 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:24:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:24:47 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + Header from ONEINT: + ************* + * * + * * + * * + * * + ************* + + + + Symmetry Distinct Nuclear Coordinates / bohr + + ATOM X Y Z + + H1 0.6614041436 0.0000000000 0.0000000000 +Internal coordinate section + +******************************************************************************** + Auto-Defined Internal coordinates +-------------------------------------------------------------------------------- + Primitive Internal Coordinates: +b001 = Bond H1 H1(X) + Internal Coordinates: +q001 = 1.00000000 b001 +******************************************************************************** + + Number of redundant coordinates: 1 + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 0 + Torsions : 0 + Out-of-plane angles : 0 + + + + Cartesian forces which will be relaxed hartree/bohr + + ATOM X Y Z + + H1 0.0583288497 0.0000000000 0.0000000000 + + **************************** + * Value of internal forces * + ---------------------------- + nrc001 0.05833 + + + + *** Updating the molecular Hessian *** + + + No update of Hessian on the first iteration + + + ***************************************************************** + * Eigenvalues and Eigenvectors of the Hessian * + ***************************************************************** + + 1 + Eigenvalues 0.483931 + + b001 1.000000 + + + Force constant matrix + mat. size = 1x 1 + 0.483930937E+00 + + -- First iteration no line search + + + RS-RF Optimization + Iter alpha Sqrt(dqdq) StepMax EigVal + 1 1.00000 0.11883 0.30000 -0.00693 + + Rational Function Optimization, Lambda= -6.931182038866582E-003 + + + Norm of the Step --> 0.118829397053710 <-- + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -1.14113485 0.00000000 0.082489 0.058329 nrc001 0.118829 nrc001 -1.14460044 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.5941E-01 0.1200E-02 No + 0.8249E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.5941E-01 0.1800E-02 No + 0.5833E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.720819 0.000000 0.000000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.381441 0.000000 0.000000 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 + 1 H1 0.000000 + 2 H1 1.441638 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 + 1 H1 0.000000 + 2 H1 0.762882 0.000000 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0594 + + + CPU times: + 1 + + Elapsed times: + 1 + + Task statistic: + 1 + +--- Stop Module: slapaf at Fri Oct 7 14:24:47 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:24:48 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:24:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016 + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.35000 0.00000 0.00000 + 2 H1 -0.35000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 2 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 2 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 0 0 0 0 0 0 + Secondary orbitals 1 1 0 0 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 2 2 0 0 0 0 0 0 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100056 + MKRHS : 100026 + SIGMA : 100414 + DIADNS: 4 + PRPCTL: 100448 + Available workspace: 262142233 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- + TRAONE OrdInt status: non-squared +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- + The internal wave function representation has been changed to use quasi-canoni + cal orbitals: + those which diagonalize the Fock matrix within inactive-inactive, + active-active and virtual-virtual submatrices. + + + Molecular orbitals: + ------------------- + + Title: Quasi-canonical orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 + Energy -0.5981 0.4696 + + 1 H1 1s 0.6049 -0.9704 + 2 H1 1s 0.2138 1.0288 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 + Energy 0.6711 0.6155 + + 1 H1 1s -1.4965 1.1430 + 2 H1 1s -0.3141 -3.7156 + + + With new orbitals, the CI array is: +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 0 0.994446 0.988924 + 2 ( 3:1: 1/ 1) 0 2 -0.105245 0.011076 + + TRAONE OrdInt status: non-squared +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Find transformation matrices to eigenbasis of block-diagonal part of H0. + Eliminate linear dependency. Thresholds for: + Initial squared norm : 0.1000E-09 + Eigenvalue of scaled S: 0.1000E-07 + + Condition numbers are computed after diagonal scaling and after removal of + linear dependency. Resulting sizes, condition numbers, and times: + + Case VJTU + Size: 4 4 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case VJTIP + Size: 2 1 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case VJTIM + Size: 0 1 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case ATVX + Size: 4 4 0 0 0 0 0 0 + Reduced: 1 1 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case AIVX + Size: 4 4 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case VJAIP + Size: 1 1 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case VJAIM + Size: 1 1 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case BVATP + Size: 2 1 0 0 0 0 0 0 + Reduced: 1 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case BVATM + Size: 0 1 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case BJATP + Size: 1 1 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + + Case BJATM + Size: 1 1 0 0 0 0 0 0 + Reduced: 0 0 0 0 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + CPU Sum: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Total nr of CASPT2 parameters: + Before reduction: 14 + After reduction: 4 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002704 0.000000 0.000000 -0.002704 0.001083 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002713 0.000000 0.000000 -0.002713 0.000022 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Correlation energy /Case, /Symm, and sums: + VJTU 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + ATVX 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + AIVX 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + VJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + VJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + BVATP -0.00271277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277 + BVATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + BJATP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + BJATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Summed: -0.00271277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277 + + Reference energy: -1.1411348522 + E2 (Non-variational): -0.0027127728 + E2 (Variational): -0.0027127662 + Total energy: -1.1438476184 + Residual norm: 0.0000001943 + Reference weight: 0.99879 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0027127728 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. + The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions + and makes H0 diagonal within type. + DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. + RHS VALUE : Right-Hand Side of CASPT2 Eqs. + COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. + Thresholds used: + Denominators: 0.3000 + Coefficients: 0.0250 + Energy contributions: 0.0050 + +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +BVATP 1 Mu1.0001 Se1.002 Se1.002 2.23232697 -0.07576923 0.03394328 -0.00257186 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Computing approximated density. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + The active/active submatrices of the density + matrix is roughly approximated only. + + The CASPT2 orbitals are computed as natural orbitals of a density matrix + defined as: + D = (D0 + D1 + D2)/<PSI|PSI> (Default option) + where D0..D2 are zeroth..2nd order contributions + and |PSI> is the total wave function. + A new RasOrb file named PT2ORB is prepared. + + + Molecular orbitals: + ------------------- + + Title: Output orbitals from CASPT2 + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 + Occ. No. 1.9755 0.0023 + + 1 H1 1s 0.6051 -0.9703 + 2 H1 1s 0.2136 1.0288 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 + Occ. No. 0.0221 + + 1 H1 1s -1.4810 + 2 H1 1s -0.3641 + + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 + 1s 1.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + H1 :E H1 :x 0.955 + + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -2.00000000 + Total nuclear 2.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -2.01126714 0.00000000 0.00000000 -1.40796369 0.00000000 -1.40796369 + Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Total -1.13635626 0.00000000 0.00000000 -1.40796369 0.00000000 -1.40796369 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -0.60330345 0.00000000 0.00000000 0.30165173 0.00000000 0.30165173 + Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544 + Total 0.27160743 0.00000000 0.00000000 -0.13580372 0.00000000 -0.13580372 + + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -1.14384762 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.02 + CASPT2 equations 0.01 0.20 + Properties 0.02 0.10 + Gradient/MS coupling 0.00 0.00 + Total time 0.04 0.32 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 0 0.994446 0.988924 + 2 ( 3:1: 1/ 1) 0 2 -0.105245 0.011076 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 10 LUCIEX 0.00 0.00 0.00 0.00 0.00 + 11 JOBMIX 0.56 0.00 0.00 0.03 0.54 + 12 RUNFILE 7.92 0.01 0.05 0.01 0.05 + 15 JOBIPH 0.56 0.03 0.08 0.00 0.00 + 16 MOLONE 0.04 0.01 0.00 0.01 0.00 + 20 ORDINT 1.03 0.01 2.53 0.00 0.03 + 30 DRARR 0.00 0.00 0.00 0.00 0.00 + 50 LUHLF1 0.04 0.34 0.01 0.24 0.00 + 60 LUHLF2 0.16 0.20 0.01 0.03 0.00 + 70 LUHLF3 0.12 0.05 0.03 0.03 0.02 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + 80 MOLINT 1.92 0.04 0.09 0.03 0.12 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.69 4.75 0.38 0.76 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 49 2 2638742 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:24:48 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:24:48 2016 /rc=0 --- +--- Module auto spent 7 seconds diff --git a/test/examples/test001.input.out b/test/examples/test001.input.out new file mode 100644 index 0000000000000000000000000000000000000000..2b19e06619a26f96c5cbc1c38123242dea663689 --- /dev/null +++ b/test/examples/test001.input.out @@ -0,0 +1,879 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test001.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test001.input.4715 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:24:49 2016 + +++ --------- Input file --------- + + &GATEWAY + coord + $MOLCAS/Test/input/C2H6.xyz + basis + ANO-S-VDZ + group + y xz + &SEWARD + Title + Ethane DFT test job + >>foreach DFT in (BLYP, B3LYP ) + &SCF + KSDFT + $DFT + >>enddo + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 14:24:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:24:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Found SYMMETRY generators: y xz + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + Rotation around the y-axis + + + Character Table for C2h + + E s(xz) C2(y) i + ag 1 1 1 1 xz, Ry + au 1 -1 1 -1 y, I + bu 1 1 -1 -1 x, z + bg 1 -1 -1 1 xy, Rz, yz, Rx + + Basis set label:C.ANO-S...3S2P. + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:H.ANO-S...2S. + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 -0.200326 0.000000 -1.426930 -0.106008 0.000000 -0.755099 + 2 C1 0.200326 0.000000 1.426930 0.106008 0.000000 0.755099 + 3 H2 -2.210455 0.000000 -1.900837 -1.169722 0.000000 -1.005880 + 4 H2 2.210455 0.000000 1.900837 1.169722 0.000000 1.005880 + 5 H3 0.648586 -1.666816 -2.302136 0.343217 -0.882041 -1.218238 + 6 H3 0.648586 1.666816 -2.302136 0.343217 0.882041 -1.218238 + 7 H3 -0.648586 -1.666816 2.302136 -0.343217 -0.882041 1.218238 + 8 H3 -0.648586 1.666816 2.302136 -0.343217 0.882041 1.218238 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C1 3 H2 4 H2 5 H3 6 H3 + 1 C1 0.000000 + 2 C1 2.881846 0.000000 + 3 H2 2.065238 4.109245 0.000000 + 4 H2 4.109245 2.065238 5.830710 0.000000 + 5 H3 2.065166 4.109153 3.333681 4.783586 0.000000 + 6 H3 2.065166 4.109153 3.333681 4.783586 3.333631 0.000000 + 7 H3 4.109153 2.065166 4.783586 3.333681 4.783510 5.830529 + 8 H3 4.109153 2.065166 4.783586 3.333681 5.830529 4.783510 + + 7 H3 8 H3 + 7 H3 0.000000 + 8 H3 3.333631 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C1 3 H2 4 H2 5 H3 6 H3 + 1 C1 0.000000 + 2 C1 1.525007 0.000000 + 3 H2 1.092877 2.174519 0.000000 + 4 H2 2.174519 1.092877 3.085479 0.000000 + 5 H3 1.092839 2.174470 1.764108 2.531365 0.000000 + 6 H3 1.092839 2.174470 1.764108 2.531365 1.764082 0.000000 + 7 H3 2.174470 1.092839 2.531365 1.764108 2.531325 3.085383 + 8 H3 2.174470 1.092839 2.531365 1.764108 3.085383 2.531325 + + 7 H3 8 H3 + 7 H3 0.000000 + 8 H3 1.764082 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C1 1 C1 3 H2 111.26 + 2 C1 1 C1 5 H3 111.26 + 2 C1 1 C1 6 H3 111.26 + 3 H2 1 C1 5 H3 107.63 + 3 H2 1 C1 6 H3 107.63 + 5 H3 1 C1 6 H3 107.63 + 1 C1 2 C1 4 H2 111.26 + 1 C1 2 C1 7 H3 111.26 + 1 C1 2 C1 8 H3 111.26 + 4 H2 2 C1 7 H3 107.63 + 4 H2 2 C1 8 H3 107.63 + 7 H3 2 C1 8 H3 107.63 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 H2 1 C1 2 C1 4 H2 111.26 111.26 -180.00 + 3 H2 1 C1 2 C1 7 H3 111.26 111.26 60.00 + 3 H2 1 C1 2 C1 8 H3 111.26 111.26 -60.00 + 5 H3 1 C1 2 C1 7 H3 111.26 111.26 -60.00 + 5 H3 1 C1 2 C1 8 H3 111.26 111.26 -180.00 + 6 H3 1 C1 2 C1 7 H3 111.26 111.26 -180.00 + 6 H3 1 C1 2 C1 8 H3 111.26 111.26 60.00 + 4 H2 2 C1 1 C1 5 H3 111.26 111.26 60.00 + 4 H2 2 C1 1 C1 6 H3 111.26 111.26 -60.00 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 30.04695 + + Center of mass + X Y Z + 0.00000 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + -0.20033 0.00000 -1.42693 12.00000 + 0.20033 0.00000 1.42693 12.00000 + -2.21045 0.00000 -1.90084 1.00782 + 2.21045 0.00000 1.90084 1.00782 + 0.64859 -1.66682 -2.30214 1.00782 + 0.64859 1.66682 -2.30214 1.00782 + -0.64859 -1.66682 2.30214 1.00782 + -0.64859 1.66682 2.30214 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.1617E+06 + Y 0.0000E+00 0.1641E+06 + Z -.1697E+05 0.0000E+00 0.4322E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.1641E+06 0.1641E+06 0.4083E+05 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.9903E+00 0.1390E+00 + Y 0.1000E+01 0.0000E+00 0.0000E+00 + Z 0.0000E+00 -.1390E+00 0.9903E+00 + + The Rotational Constants + (cm-1) (GHz) + 0.669 20.048 + 0.669 20.048 + 2.687 80.567 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 1.337 + E(J= 1,kappa= 0) = 3.356 + E(J= 1,kappa= 1) = 3.356 + + E(J= 2,kappa=-2) = 4.012 + E(J= 2,kappa=-1) = 6.031 + E(J= 2,kappa= 0) = 6.031 + E(J= 2,kappa= 1) = 12.087 + E(J= 2,kappa= 2) = 12.087 + + E(J= 3,kappa=-3) = 8.025 + E(J= 3,kappa=-2) = 10.043 + E(J= 3,kappa=-1) = 10.043 + E(J= 3,kappa= 0) = 16.099 + E(J= 3,kappa= 1) = 16.099 + E(J= 3,kappa= 2) = 26.193 + E(J= 3,kappa= 3) = 26.193 + + E(J= 4,kappa=-4) = 13.374 + E(J= 4,kappa=-3) = 15.393 + E(J= 4,kappa=-2) = 15.393 + E(J= 4,kappa=-1) = 21.449 + E(J= 4,kappa= 0) = 21.449 + E(J= 4,kappa= 1) = 31.543 + E(J= 4,kappa= 2) = 31.543 + E(J= 4,kappa= 3) = 45.674 + E(J= 4,kappa= 4) = 45.674 + + E(J= 5,kappa=-5) = 20.062 + E(J= 5,kappa=-4) = 22.080 + E(J= 5,kappa=-3) = 22.080 + E(J= 5,kappa=-2) = 28.136 + E(J= 5,kappa=-1) = 28.136 + E(J= 5,kappa= 0) = 38.230 + E(J= 5,kappa= 1) = 38.230 + E(J= 5,kappa= 2) = 52.361 + E(J= 5,kappa= 3) = 52.361 + E(J= 5,kappa= 4) = 70.529 + E(J= 5,kappa= 5) = 70.529 + + + + Nuclear Potential Energy 42.25331279 au + +--- Stop Module: gateway at Fri Oct 7 14:24:49 2016 /rc=0 --- +--- Start Module: seward at Fri Oct 7 14:24:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:24:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Ethane DFT test job + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 42.25331279 au + + + Basis set specifications : + Symmetry species ag au bu bg + Basis functions 11 4 11 4 + +--- Stop Module: seward at Fri Oct 7 14:24:51 2016 /rc=0 --- +--- Start Module: auto at Fri Oct 7 14:24:51 2016 +*** +--- Start Module: scf at Fri Oct 7 14:24:51 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:24:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + Ethane DFT test job + Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:50 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -0.10601 0.00000 -0.75510 + 2 H2 -1.16972 0.00000 -1.00588 + 3 H3 0.34322 -0.88204 -1.21824 + 4 C1 0.10601 0.00000 0.75510 + 5 H2 1.16972 0.00000 1.00588 + 6 H3 0.34322 0.88204 -1.21824 + 7 H3 -0.34322 -0.88204 1.21824 + 8 H3 -0.34322 0.88204 1.21824 + -------------------------------------------- + Nuclear repulsion energy = 42.253313 + + + Orbital specifications : + Symmetry species 1 2 3 4 + ag au bu bg + Frozen orbitals 0 0 0 0 + Occupied orbitals 4 1 3 1 + Secondary orbitals 7 3 8 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 11 4 + Number of basis functions 11 4 11 4 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + BLYP iterations: Energy and convergence statistics + +Iter Tot. BLYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -79.44548218 -197.20502744 75.50623247 0.00E+00 0.52E+00* 0.17E+00* 0.52E+01 0.45E+02 NoneDa 0. + 2 -79.36692267 -207.65292967 86.03269421 0.79E-01* 0.15E+00* 0.62E-01* 0.27E+01 0.27E+01 Damp 0. + 3 -79.73280969 -203.44889191 81.46276943 -0.37E+00* 0.17E+00* 0.38E-01* 0.63E+00 0.37E+00 Damp 0. + 4 -79.71174985 -200.33569398 78.37063134 0.21E-01* 0.49E-01* 0.14E-01* 0.92E+00 0.82E+00 Damp 0. + 5 -79.74411710 -201.45574193 79.45831205 -0.32E-01* 0.12E+00* 0.14E-01* 0.31E+00 0.23E+00 QNRc2D 0. + 6 -79.75100603 -202.22434903 80.22003021 -0.69E-02* 0.65E-02* 0.17E-01* 0.23E+00 0.20E+00 QNRc2D 0. + 7 -79.75105120 -202.20990960 80.20554561 -0.45E-04* 0.11E-02* 0.25E-03* 0.45E-01 0.51E-02 QNRc2D 0. + 8 -79.75105306 -202.21058254 80.20621669 -0.19E-05* 0.72E-04* 0.15E-03 0.95E-02 0.71E-03 QNRc2D 0. + 9 -79.75105307 -202.21071926 80.20635340 -0.72E-08* 0.52E-05 0.60E-05 0.57E-03 0.51E-04 QNRc2D 0. + 10 -79.75105307 -202.21070300 80.20633715 -0.17E-11 0.11E-06 0.64E-06 0.25E-04 0.53E-05 QNRc2D 0. + + Convergence after 10 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -79.7510530697 + One-electron energy -202.2107030046 + Two-electron energy 80.2063371471 + Nuclear repulsion energy 42.2533127878 + Kinetic energy (interpolated) 79.2795423639 + Virial theorem 1.0059474448 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000006360 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 + Energy -9.9111 -0.6744 -0.3213 -0.2966 0.0116 0.1645 0.1795 0.2209 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.9991 0.0672 0.0009 0.0000 0.1990 0.0001 0.1509 0.0000 + 2 C1 2s -0.0008 -0.5913 -0.1060 0.0000 1.4987 0.0005 0.9028 0.0002 + 3 C1 3s -0.0120 0.1035 0.0048 0.0000 0.5077 0.0002 0.3190 0.0000 + 4 C1 2px 0.0002 -0.0138 -0.1070 -0.6330 -0.0729 2.9327 -0.1021 -0.4239 + 5 C1 3px 0.0003 0.0035 0.0168 0.0421 -0.0293 2.4570 -0.1997 -1.4956 + 6 C1 2pz 0.0011 -0.0980 -0.7621 0.0889 -0.5212 -0.4121 -0.7156 0.0593 + 7 C1 3pz 0.0019 0.0250 0.1200 -0.0059 -0.2104 -0.3457 -1.4144 0.2096 + 8 H2 1s 0.0033 -0.1832 0.2049 0.5037 -0.5765 2.7630 -0.2457 0.2009 + 9 H2 2s 0.0024 0.0215 -0.0110 -0.0761 -0.3888 1.5460 0.0107 0.3295 + 10 H3 1s 0.0047 -0.2590 0.2898 -0.3562 -0.8157 -1.9540 -0.3439 -0.1422 + 11 H3 2s 0.0033 0.0304 -0.0156 0.0538 -0.5502 -1.0932 0.0172 -0.2330 + + Molecular orbitals for symmetry species 2: au + + Orbital 1 2 3 + Energy -0.3831 0.1157 0.1939 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C1 2py 0.6220 0.4468 -1.6291 + 2 C1 3py -0.0601 -0.4858 -1.2199 + 3 H3 1s -0.3947 0.6643 -3.1037 + 4 H3 2s 0.1336 0.5644 -1.4713 + + Molecular orbitals for symmetry species 3: bu + + Orbital 1 2 3 4 5 6 7 8 + Energy -9.9111 -0.5487 -0.3831 0.0508 0.1157 0.1939 0.2125 0.4330 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s -0.9974 0.0499 0.0000 0.2504 0.0000 0.0000 0.1489 0.1390 + 2 C1 2s 0.0113 -0.5478 0.0000 1.8572 0.0000 -0.0001 0.8942 1.2666 + 3 C1 3s 0.0186 0.0900 0.0000 0.6159 0.0000 0.0000 0.3718 -0.1484 + 4 C1 2px 0.0004 0.0420 0.6159 0.1097 -0.4432 1.6131 -0.3483 -0.0319 + 5 C1 3px 0.0004 0.0036 -0.0595 0.1161 0.4806 1.2082 -0.2153 -0.2030 + 6 C1 2pz 0.0028 0.2993 -0.0865 0.7817 0.0620 -0.2260 -2.4833 -0.2278 + 7 C1 3pz 0.0027 0.0259 0.0083 0.8266 -0.0677 -0.1693 -1.5346 -1.4468 + 8 H2 1s -0.0033 -0.1917 -0.3223 -0.1967 -0.5436 2.5340 -1.7568 -1.0492 + 9 H2 2s -0.0020 0.0864 0.1090 -0.1644 -0.4615 1.2011 -0.9818 -0.4501 + 10 H3 1s -0.0047 -0.2712 0.2279 -0.2781 0.3841 -1.7912 -2.4855 -1.4842 + 11 H3 2s -0.0029 0.1222 -0.0771 -0.2325 0.3262 -0.8490 -1.3890 -0.6368 + + Molecular orbitals for symmetry species 4: bg + + Orbital 1 2 3 + Energy -0.2966 0.1645 0.2209 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C1 2py -0.6392 2.9616 0.4272 + 2 C1 3py 0.0425 2.4816 1.5095 + 3 H3 1s 0.6169 3.3841 -0.2471 + 4 H3 2s -0.0933 1.8934 -0.4041 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 H2 H3 + 1s 1.9971 0.8016 0.8016 + 2s 1.0927 0.0430 0.0431 + 2px 1.1574 0.0000 0.0000 + 2pz 1.0196 0.0000 0.0000 + 2py 1.1602 0.0000 0.0000 + 3s -0.0080 0.0000 0.0000 + 3px -0.0030 0.0000 0.0000 + 3pz 0.0542 0.0000 0.0000 + 3py -0.0042 0.0000 0.0000 + Total 6.4660 0.8447 0.8447 + + N-E -0.4660 0.1553 0.1553 + + Total electronic charge= 18.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + C1 H2 H3 + Nuclear 6.0000 1.0000 1.0000 + Electronic -6.3964 -0.8679 -0.8679 + + Total -0.3964 0.1321 0.1321 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C1 :xz 1.000 | C1 :E H3 :y 0.987 + C1 :E H2 :E 0.987 | C1 :xz H2 :xz 0.987 + C1 :E H3 :E 0.987 | C1 :xz H3 :xz 0.987 + C1 :xz H3 :xyz 0.987 | + ------------------------------------------------------------------------------------- + NBO located 3.999 core electrons. + NBO located 13.840 electrons involved in 7 bonds. + The remaining 0.161 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -14.8947 XY= 0.0000 XZ= -0.0859 YY= -14.8827 + YZ= 0.0000 ZZ= -15.4942 + In traceless form (Debye*Ang) + XX= 0.2937 XY= 0.0000 XZ= -0.1289 YY= 0.3118 + YZ= 0.0000 ZZ= -0.6055 +--- Stop Module: scf at Fri Oct 7 14:24:54 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:24:54 2016 /rc=0 --- +--- Start Module: auto at Fri Oct 7 14:24:54 2016 +*** +--- Start Module: scf at Fri Oct 7 14:24:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:24:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + Ethane DFT test job + Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:50 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -0.10601 0.00000 -0.75510 + 2 H2 -1.16972 0.00000 -1.00588 + 3 H3 0.34322 -0.88204 -1.21824 + 4 C1 0.10601 0.00000 0.75510 + 5 H2 1.16972 0.00000 1.00588 + 6 H3 0.34322 0.88204 -1.21824 + 7 H3 -0.34322 -0.88204 1.21824 + 8 H3 -0.34322 0.88204 1.21824 + -------------------------------------------- + Nuclear repulsion energy = 42.253313 + + + Orbital specifications : + Symmetry species 1 2 3 4 + ag au bu bg + Frozen orbitals 0 0 0 0 + Occupied orbitals 4 1 3 1 + Secondary orbitals 7 3 8 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 11 4 + Number of basis functions 11 4 11 4 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -79.81608908 -199.78584834 77.71644647 0.00E+00 0.66E-02* 0.81E-02* 0.50E+01 0.46E+02 NoneDa 0. + 2 -79.81625899 -199.74661677 77.67704499 -0.17E-03* 0.24E-02* 0.72E-03* 0.11E+00 0.11E-01 Damp 0. + 3 -79.81625744 -199.79293428 77.72336405 0.16E-05* 0.34E-02* 0.72E-03* 0.12E-01 0.12E-01 QNRc2D 0. + 4 -79.81626485 -199.76823364 77.69865600 -0.74E-05* 0.19E-04 0.50E-03* 0.71E-02 0.66E-02 QNRc2D 0. + 5 -79.81626485 -199.76822479 77.69864715 -0.49E-09 0.18E-05 0.29E-06 0.26E-03 0.37E-05 QNRc2D 0. + + Convergence after 5 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -79.8162648479 + One-electron energy -199.7682247868 + Two-electron energy 77.6986471511 + Nuclear repulsion energy 42.2533127878 + Kinetic energy (interpolated) 79.2867535540 + Virial theorem 1.0066784333 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002944 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 + Energy -10.1752 -0.7567 -0.3726 -0.3465 0.0263 0.1844 0.1989 0.2484 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.9992 0.0658 0.0008 0.0000 0.2011 0.0001 0.1498 0.0000 + 2 C1 2s -0.0007 -0.5999 -0.1037 0.0000 1.5083 0.0004 0.8940 0.0001 + 3 C1 3s -0.0105 0.0963 0.0030 0.0000 0.5302 0.0002 0.3148 0.0000 + 4 C1 2px 0.0002 -0.0136 -0.1071 -0.6311 -0.0733 2.9683 -0.1014 -0.1208 + 5 C1 3px 0.0002 0.0038 0.0167 0.0456 -0.0318 2.6130 -0.1993 -1.2200 + 6 C1 2pz 0.0011 -0.0971 -0.7625 0.0886 -0.5227 -0.4170 -0.7125 0.0169 + 7 C1 3pz 0.0016 0.0272 0.1188 -0.0064 -0.2279 -0.3674 -1.4123 0.1711 + 8 H2 1s 0.0030 -0.1784 0.2057 0.5073 -0.5783 2.7468 -0.2428 0.4957 + 9 H2 2s 0.0020 0.0231 -0.0115 -0.0714 -0.3965 1.5321 0.0141 0.5140 + 10 H3 1s 0.0043 -0.2523 0.2909 -0.3587 -0.8182 -1.9425 -0.3406 -0.3506 + 11 H3 2s 0.0029 0.0326 -0.0163 0.0505 -0.5609 -1.0834 0.0215 -0.3635 + + Molecular orbitals for symmetry species 2: au + + Orbital 1 2 3 + Energy -0.4392 0.1379 0.2173 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C1 2py 0.6160 0.3343 -1.6756 + 2 C1 3py -0.0651 -0.5592 -1.2122 + 3 H3 1s -0.4069 0.4591 -3.1925 + 4 H3 2s 0.1264 0.4818 -1.5664 + + Molecular orbitals for symmetry species 3: bu + + Orbital 1 2 3 4 5 6 7 8 + Energy -10.1750 -0.6204 -0.4392 0.0657 0.1379 0.2173 0.2409 0.4807 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s -0.9976 0.0462 0.0000 0.2528 0.0000 0.0000 0.1629 0.1376 + 2 C1 2s 0.0105 -0.5714 0.0000 1.8664 0.0000 -0.0001 0.9953 1.2557 + 3 C1 3s 0.0166 0.0736 0.0000 0.6410 0.0000 0.0000 0.4088 -0.1540 + 4 C1 2px 0.0004 0.0405 0.6100 0.1145 -0.3316 1.6592 -0.3511 -0.0208 + 5 C1 3px 0.0003 0.0024 -0.0645 0.1203 0.5534 1.2006 -0.2263 -0.1965 + 6 C1 2pz 0.0026 0.2883 -0.0856 0.8158 0.0463 -0.2325 -2.5032 -0.1487 + 7 C1 3pz 0.0024 0.0173 0.0090 0.8564 -0.0779 -0.1682 -1.6134 -1.4003 + 8 H2 1s -0.0032 -0.1907 -0.3322 -0.1762 -0.3758 2.6067 -1.8252 -1.0009 + 9 H2 2s -0.0018 0.0846 0.1032 -0.1561 -0.3939 1.2788 -1.0332 -0.4291 + 10 H3 1s -0.0045 -0.2697 0.2349 -0.2492 0.2654 -1.8426 -2.5822 -1.4158 + 11 H3 2s -0.0025 0.1197 -0.0730 -0.2207 0.2783 -0.9040 -1.4618 -0.6071 + + Molecular orbitals for symmetry species 4: bg + + Orbital 1 2 3 + Energy -0.3465 0.1843 0.2484 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C1 2py -0.6373 2.9974 0.1213 + 2 C1 3py 0.0461 2.6389 1.2314 + 3 H3 1s 0.6213 3.3642 -0.6079 + 4 H3 2s -0.0874 1.8764 -0.6300 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 H2 H3 + 1s 1.9973 0.8069 0.8069 + 2s 1.1201 0.0394 0.0394 + 2px 1.1491 0.0000 0.0000 + 2pz 1.0119 0.0000 0.0000 + 2py 1.1519 0.0000 0.0000 + 3s -0.0105 0.0000 0.0000 + 3px -0.0034 0.0000 0.0000 + 3pz 0.0493 0.0000 0.0000 + 3py -0.0045 0.0000 0.0000 + Total 6.4612 0.8463 0.8463 + + N-E -0.4612 0.1537 0.1537 + + Total electronic charge= 18.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + C1 H2 H3 + Nuclear 6.0000 1.0000 1.0000 + Electronic -6.3945 -0.8685 -0.8685 + + Total -0.3945 0.1315 0.1315 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C1 :xz 1.000 | C1 :E H3 :y 0.990 + C1 :E H2 :E 0.990 | C1 :xz H2 :xz 0.990 + C1 :E H3 :E 0.990 | C1 :xz H3 :xz 0.990 + C1 :xz H3 :xyz 0.990 | + ------------------------------------------------------------------------------------- + NBO located 3.999 core electrons. + NBO located 13.879 electrons involved in 7 bonds. + The remaining 0.123 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -14.9133 XY= 0.0000 XZ= -0.0905 YY= -14.9006 + YZ= 0.0000 ZZ= -15.5451 + In traceless form (Debye*Ang) + XX= 0.3095 XY= 0.0000 XZ= -0.1358 YY= 0.3286 + YZ= 0.0000 ZZ= -0.6382 +--- Stop Module: scf at Fri Oct 7 14:24:57 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:24:57 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:24:57 2016 /rc=0 --- diff --git a/test/examples/test002.input.out b/test/examples/test002.input.out new file mode 100644 index 0000000000000000000000000000000000000000..5e79c5b1f5e3dcef3eb847961dac0cd58fd83a3f --- /dev/null +++ b/test/examples/test002.input.out @@ -0,0 +1,1010 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test002.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test002.input.10707 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:24:57 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + CH3 radical + Basis + C.cc-pVDZ..... + C -0.0038458905 0.0000068621 2.8015161928 + End of Basis + Basis + H.cc-pVDZ..... + H1 2.0738473919 -0.0000163143 2.8035654722 + H2 -1.0427160672 -1.7993232371 2.8013207296 + H5 -1.0427122325 1.7993326893 2.7997491403 + End of Basis + &SCF &End + UHF + >>COPY $Project.UhfOrb UHF.ScfOrb + &SCF &End + UHF + FILEORB + UHF.ScfOrb + KSDFT + BLYP + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:24:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:24:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + CH3 radical + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C -0.003846 0.000007 2.801516 -0.002035 0.000004 1.482499 + 2 H1 2.073847 -0.000016 2.803565 1.097433 -0.000009 1.483583 + 3 H2 -1.042716 -1.799323 2.801321 -0.551782 -0.952161 1.482395 + 4 H5 -1.042712 1.799333 2.799749 -0.551780 0.952166 1.481563 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 2.077694 0.000000 + 3 H2 2.077701 3.598677 0.000000 + 4 H5 2.077696 3.598696 3.598656 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 1.099468 0.000000 + 3 H2 1.099472 1.904338 0.000000 + 4 H5 1.099469 1.904348 1.904327 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H2 120.00 + 2 H1 1 C 4 H5 120.00 + 3 H2 1 C 4 H5 120.00 + + + Nuclear Potential Energy 9.49707852 au + + + Basis set specifications : + Symmetry species a + Basis functions 29 + +--- Stop Module: seward at Fri Oct 7 14:24:59 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:24:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:24:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + CH3 radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:58 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.00204 0.00000 1.48250 + 2 H1 1.09743 -0.00001 1.48358 + 3 H2 -0.55178 -0.95216 1.48240 + 4 H5 -0.55178 0.95217 1.48156 + -------------------------------------------- + Nuclear repulsion energy = 9.497079 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 + Total number of orbitals 29 + Number of basis functions 29 + + Molecular charge 0.000 + + SCF Algorithm: Conventional USCF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.00E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: UHFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + UHF SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -37.33544905 -69.03729885 22.20477128 0.00E+00 0.86E-01* 0.42E+00* 0.61E+01 0.27E+02 NoneDa 0. + 2 -38.25007092 -68.87201969 21.12487024 -0.91E+00* 0.38E-01* 0.51E-01* 0.75E+01 0.68E+00 Damp 0. + 3 -39.26740477 -71.45187620 22.68739291 -0.10E+01* 0.48E-01* 0.11E+00* 0.36E+01 0.98E+00 Damp 0. + 4 -39.54617230 -71.07889973 22.03564890 -0.28E+00* 0.28E-01* 0.30E-01* 0.13E+01 0.32E+00 Damp 0. + 5 -39.56229459 -71.28130277 22.22192966 -0.16E-01* 0.80E-02* 0.14E-01* 0.33E+00 0.11E+00 Damp 0. + 6 -39.56291679 -71.21523897 22.15524366 -0.62E-03* 0.66E-02* 0.69E-02* 0.11E+00 0.34E-01 Damp 0. + + Fermi aufbau procedure completed! + nOcc(alpha)= 5 + nOcc(beta) = 4 + + 7 -39.56305703 -71.23718672 22.17705116 -0.14E-03* 0.22E-02* 0.23E-02* 0.54E-01 0.15E-01 Damp 0. + 8 -39.56309907 -71.23107085 22.17089326 -0.42E-04* 0.15E-02* 0.16E-02* 0.25E-01 0.46E-02 Damp 0. + 9 -39.56311427 -71.23338933 22.17319655 -0.15E-04* 0.70E-03* 0.75E-03* 0.14E-01 0.33E-02 Damp 0. + 10 -39.56312041 -71.23287687 22.17267794 -0.61E-05* 0.42E-03* 0.46E-03* 0.80E-02 0.17E-02 Damp 0. + 11 -39.56312305 -71.23314771 22.17294614 -0.26E-05* 0.97E-05 0.97E-03* 0.50E-02 0.12E-02 c2Diis 0. + 12 -39.56312518 -71.23318256 22.17297886 -0.21E-05* 0.20E-05 0.69E-05 0.67E-04 0.11E-04 c2Diis 0. + 13 -39.56312518 -71.23318448 22.17298079 -0.50E-10 0.11E-05 0.22E-05 0.13E-04 0.33E-05 c2Diis 0. + + Convergence after 13 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -39.5631251783 + One-electron energy -71.2331844849 + Two-electron energy 22.1729807857 + Nuclear repulsion energy 9.4970785208 + Kinetic energy (interpolated) 39.4180004842 + Virial theorem 1.0036816858 + Total spin, S(S+1) 0.7621837116 + Total spin, S 0.5060734126 + Max non-diagonal density matrix element 0.0000011050 + Max non-diagonal Fock matrix element 0.0000022460 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UHF orbitals (alpha) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2455 -0.9390 -0.5707 -0.5707 -0.3836 0.1907 0.2659 0.2659 0.6161 0.6161 + Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0017 0.0244 0.0000 0.0000 0.0000 0.0736 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0109 -0.7945 0.0000 0.0000 0.0000 -0.2415 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0100 0.1182 0.0000 0.0000 0.0000 -1.9760 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 0.6319 0.1870 -0.0009 0.0000 0.4460 -0.0590 -0.1207 -0.4490 + 5 C *px 0.0000 0.0000 -0.1016 -0.0300 -0.0001 0.0000 1.2062 -0.1595 0.4259 1.5845 + 6 C 2py 0.0000 0.0000 -0.1870 0.6319 0.0004 0.0000 -0.0590 -0.4460 -0.4490 0.1207 + 7 C *py 0.0000 0.0000 0.0300 -0.1015 0.0000 0.0000 -0.1595 -1.2062 1.5844 -0.4259 + 8 C 2pz 0.0000 0.0000 0.0007 -0.0001 0.9080 0.0000 0.0005 0.0001 0.0001 -0.0005 + 9 C *pz 0.0000 0.0000 -0.0001 0.0000 0.0903 0.0000 0.0012 0.0004 -0.0003 0.0017 + 10 C *d2- 0.0000 0.0000 0.0067 -0.0226 0.0000 0.0000 0.0029 0.0217 0.1242 -0.0334 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 + 12 C *d0 -0.0001 -0.0186 0.0000 0.0000 0.0000 0.0104 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 + 14 C *d2+ 0.0000 0.0000 0.0226 0.0067 0.0000 0.0000 0.0217 -0.0029 -0.0334 -0.1242 + 15 H1 1s -0.0007 -0.3150 0.5821 0.1722 0.0000 0.0826 -0.0443 0.0059 -0.3456 -1.2857 + 16 H1 *s 0.0016 0.1394 -0.1731 -0.0512 0.0000 0.9735 -2.0917 0.2766 0.1262 0.4695 + 17 H1 *px 0.0006 0.0285 -0.0223 -0.0066 0.0000 -0.0168 0.0272 -0.0036 -0.0002 -0.0006 + 18 H1 *py 0.0000 0.0000 -0.0032 0.0107 0.0000 0.0000 -0.0005 -0.0035 0.0685 -0.0184 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0007 -0.3150 -0.1419 -0.5903 0.0000 0.0826 0.0171 -0.0413 1.2861 0.3435 + 21 H2 *s 0.0016 0.1393 0.0422 0.1756 0.0000 0.9735 0.8063 -1.9497 -0.4697 -0.1254 + 22 H2 *px -0.0003 -0.0143 0.0067 -0.0135 0.0000 0.0084 0.0081 -0.0115 -0.0161 0.0593 + 23 H2 *py -0.0005 -0.0247 -0.0101 -0.0182 0.0000 0.0145 0.0074 -0.0227 0.0087 -0.0344 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 0.0000 0.0001 + 25 H5 1s -0.0007 -0.3150 -0.4402 0.4180 0.0000 0.0826 0.0272 0.0354 -0.9406 0.9421 + 26 H5 *s 0.0016 0.1394 0.1309 -0.1243 0.0000 0.9735 1.2854 1.6731 0.3435 -0.3440 + 27 H5 *px -0.0003 -0.0143 -0.0017 0.0150 0.0000 0.0084 0.0108 0.0090 0.0437 0.0432 + 28 H5 *py 0.0005 0.0247 0.0184 -0.0098 0.0000 -0.0145 -0.0131 -0.0199 0.0247 0.0254 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 12 + Energy 0.6682 0.6893 + Occ. No. 0.0000 0.0000 + + 1 C 1s 0.0000 -0.1016 + 2 C 2s 0.0000 -0.1255 + 3 C *s 0.0000 0.4940 + 4 C 2px 0.0014 0.0000 + 5 C *px -0.0017 -0.0001 + 6 C 2py -0.0006 0.0000 + 7 C *py 0.0008 -0.0001 + 8 C 2pz -1.4838 0.0001 + 9 C *pz 1.7826 -0.0001 + 10 C *d2- 0.0000 0.0000 + 11 C *d1- 0.0000 0.0002 + 12 C *d0 0.0000 0.2969 + 13 C *d1+ 0.0000 -0.0005 + 14 C *d2+ 0.0000 0.0000 + 15 H1 1s -0.0001 -1.1298 + 16 H1 *s 0.0001 0.8642 + 17 H1 *px 0.0000 -0.1089 + 18 H1 *py 0.0000 0.0000 + 19 H1 *pz -0.0470 -0.0001 + 20 H2 1s -0.0001 -1.1299 + 21 H2 *s 0.0001 0.8642 + 22 H2 *px 0.0000 0.0544 + 23 H2 *py 0.0000 0.0943 + 24 H2 *pz -0.0470 0.0000 + 25 H5 1s -0.0001 -1.1298 + 26 H5 *s 0.0001 0.8642 + 27 H5 *px 0.0000 0.0544 + 28 H5 *py 0.0000 -0.0943 + 29 H5 *pz -0.0470 0.0001 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UHF orbitals (beta) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2208 -0.8454 -0.5558 -0.5558 0.1431 0.2073 0.2734 0.2734 0.6198 0.6198 + Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0008 -0.0267 0.0000 0.0000 0.0000 -0.0880 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0042 0.7238 0.0000 0.0000 0.0000 0.2059 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0051 -0.1601 0.0000 0.0000 0.0000 2.0719 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 -0.5822 -0.1708 -0.0005 0.0000 -0.4351 -0.0898 0.1092 0.4048 + 5 C *px 0.0000 0.0000 0.1150 0.0337 -0.0005 0.0000 -1.2226 -0.2524 -0.4119 -1.5269 + 6 C 2py 0.0000 0.0000 0.1708 -0.5822 0.0002 0.0000 0.0898 -0.4351 0.4048 -0.1092 + 7 C *py 0.0000 0.0000 -0.0337 0.1150 0.0002 0.0000 0.2524 -1.2226 -1.5268 0.4119 + 8 C 2pz 0.0000 0.0000 -0.0006 0.0001 0.5477 0.0000 -0.0005 0.0001 -0.0001 0.0004 + 9 C *pz 0.0000 0.0000 0.0001 0.0000 0.4804 0.0000 -0.0013 0.0003 0.0003 -0.0017 + 10 C *d2- 0.0000 0.0000 -0.0064 0.0220 0.0000 0.0000 -0.0054 0.0264 -0.1233 0.0333 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 + 12 C *d0 -0.0013 -0.0252 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 + 14 C *d2+ 0.0000 0.0000 -0.0220 -0.0064 0.0000 0.0000 -0.0264 -0.0054 0.0333 0.1233 + 15 H1 1s -0.0006 0.3726 -0.6361 -0.1866 0.0000 -0.0349 0.0070 0.0015 0.3515 1.3028 + 16 H1 *s 0.0014 -0.1422 0.1632 0.0479 0.0000 -1.0218 2.1031 0.4342 -0.1403 -0.5201 + 17 H1 *px 0.0004 -0.0264 0.0212 0.0062 0.0000 0.0180 -0.0265 -0.0055 0.0015 0.0054 + 18 H1 *py 0.0000 0.0000 0.0036 -0.0122 0.0000 0.0000 0.0010 -0.0051 -0.0734 0.0198 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0006 0.3726 0.1565 0.6442 0.0000 -0.0349 -0.0023 -0.0068 -1.3039 -0.3470 + 21 H2 *s 0.0014 -0.1422 -0.0402 -0.1653 0.0000 -1.0218 -0.6755 -2.0385 0.5206 0.1385 + 22 H2 *px -0.0002 0.0132 -0.0081 0.0133 0.0000 -0.0090 -0.0085 -0.0114 0.0197 -0.0629 + 23 H2 *py -0.0004 0.0228 0.0107 0.0171 0.0000 -0.0156 -0.0049 -0.0230 -0.0051 0.0380 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 -0.0001 + 25 H5 1s -0.0006 0.3726 0.4796 -0.4576 0.0000 -0.0349 -0.0048 0.0054 0.9525 -0.9557 + 26 H5 *s 0.0014 -0.1422 -0.1231 0.1174 0.0000 -1.0218 -1.4276 1.6043 -0.3803 0.3815 + 27 H5 *px -0.0002 0.0132 0.0004 -0.0156 0.0000 -0.0090 -0.0123 0.0071 -0.0486 -0.0445 + 28 H5 *py 0.0004 -0.0228 -0.0182 0.0086 0.0000 0.0156 0.0136 -0.0192 -0.0235 -0.0303 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + C H1 H2 H5 + alpha beta alpha beta alpha beta alpha beta + 1s 1.0018 1.0009 0.5793 0.6668 0.5793 0.6668 0.5793 0.6668 + 2s 0.7775 0.6939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.6192 0.5608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.6192 0.5608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.1126 -0.1498 -0.1717 -0.1721 -0.1717 -0.1721 -0.1717 -0.1721 + *px -0.0893 -0.1014 0.0120 0.0101 0.0046 0.0042 0.0046 0.0042 + *pz 0.0771 0.0000 0.0056 0.0000 0.0056 0.0000 0.0056 0.0000 + *py -0.0893 -0.1014 0.0021 0.0022 0.0095 0.0081 0.0095 0.0081 + *d2+ 0.0052 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d0 -0.0019 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d2- 0.0052 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 3.7183 2.4791 0.4272 0.5070 0.4272 0.5070 0.4272 0.5070 + Total 6.1974 0.9342 0.9342 0.9342 + + Charge -0.1974 0.0658 0.0658 0.0658 + + Total electronic charge= 9.000000 + + Total charge= 0.000000 + + + Molecular orbitals: + ------------------- + + Title: Natural orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2292 -0.5626 -0.5626 -0.8931 -0.1032 0.6416 0.5716 0.5716 1.4978 0.7369 + Occ. No. 2.0000 1.9990 1.9990 1.9960 1.0000 0.0040 0.0010 0.0010 0.0000 0.0000 + + 1 C 1s 1.0016 0.0000 0.0000 0.0059 0.0000 -0.0474 0.0000 0.0000 0.9131 0.0000 + 2 C 2s -0.0074 0.0000 0.0000 -0.7599 0.0000 -0.7875 0.0000 0.0000 3.9321 0.0000 + 3 C *s -0.0048 0.0000 0.0000 0.1394 0.0000 -0.4642 0.0000 0.0000 -5.6278 0.0000 + 4 C 2px 0.0000 0.6063 0.1820 0.0000 -0.0009 0.0000 0.3632 1.0943 0.0000 -0.0015 + 5 C *px 0.0000 -0.1082 -0.0325 0.0000 -0.0001 0.0000 0.0971 0.2925 0.0000 0.0017 + 6 C 2py 0.0000 -0.1820 0.6063 0.0000 0.0004 0.0000 1.0943 -0.3632 0.0000 0.0007 + 7 C *py 0.0000 0.0325 -0.1081 0.0000 0.0000 0.0000 0.2924 -0.0971 0.0000 -0.0008 + 8 C 2pz 0.0000 0.0007 -0.0001 0.0000 0.9080 0.0000 -0.0001 0.0012 0.0000 1.5141 + 9 C *pz 0.0000 -0.0001 0.0000 0.0000 0.0903 0.0000 0.0000 0.0003 0.0000 -1.7526 + 10 C *d2- 0.0000 0.0067 -0.0222 0.0000 0.0000 0.0000 -0.0143 0.0048 0.0000 0.0000 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0003 0.0000 + 12 C *d0 -0.0006 0.0000 0.0000 0.0033 0.0000 -0.4871 0.0000 0.0000 0.3578 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0006 0.0000 + 14 C *d2+ 0.0000 0.0222 0.0067 0.0000 0.0000 0.0000 0.0048 0.0143 0.0000 0.0000 + 15 H1 1s -0.0074 0.6083 0.1826 -0.3441 0.0000 0.6402 -0.3879 -1.1687 0.4217 0.0000 + 16 H1 *s 0.0043 -0.1680 -0.0504 0.1409 0.0000 -0.0316 -0.0727 -0.2189 0.4706 0.0000 + 17 H1 *px 0.0011 -0.0217 -0.0065 0.0275 0.0000 0.0242 -0.0080 -0.0240 0.3047 0.0000 + 18 H1 *py 0.0000 -0.0034 0.0115 0.0000 0.0000 0.0000 -0.0326 0.0108 0.0000 0.0000 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 0.0003 -0.0151 + 20 H2 1s -0.0074 -0.1460 -0.6181 -0.3441 0.0000 0.6402 1.2061 0.2484 0.4217 0.0000 + 21 H2 *s 0.0043 0.0403 0.1707 0.1409 0.0000 -0.0316 0.2259 0.0465 0.4706 0.0000 + 22 H2 *px -0.0005 0.0075 -0.0134 -0.0137 0.0000 -0.0121 -0.0064 -0.0317 -0.1523 0.0000 + 23 H2 *py -0.0009 -0.0103 -0.0177 -0.0238 0.0000 -0.0209 -0.0249 0.0124 -0.2638 0.0000 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 0.0000 -0.0151 + 25 H5 1s -0.0074 -0.4623 0.4355 -0.3441 0.0000 0.6402 -0.8182 0.9203 0.4217 0.0000 + 26 H5 *s 0.0043 0.1276 -0.1203 0.1409 0.0000 -0.0316 -0.1533 0.1724 0.4706 0.0000 + 27 H5 *px -0.0005 -0.0011 0.0153 -0.0137 0.0000 -0.0121 -0.0139 -0.0292 -0.1523 0.0000 + 28 H5 *py 0.0009 0.0184 -0.0091 0.0238 0.0000 0.0209 -0.0274 0.0049 0.2638 0.0000 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 -0.0003 -0.0151 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.9274 0.7076 0.7563 1.7524 1.7051 2.5987 1.2159 2.4535 2.4506 1.2159 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.2466 0.0000 0.0000 0.0000 0.0000 -0.1948 0.0000 0.0000 0.0000 0.0000 + 2 C 2s -1.1533 0.0000 0.0000 0.0000 0.0000 -1.3148 0.0000 -0.0001 0.0000 0.0000 + 3 C *s 2.6694 0.0000 0.0000 -0.0001 0.0001 -2.3451 0.0000 -0.0001 0.0001 0.0000 + 4 C 2px 0.0000 -0.8432 -0.0953 0.6334 0.0450 0.0000 0.0001 -0.0664 0.2182 -0.0002 + 5 C *px 0.0000 2.8480 0.3585 0.5510 0.0984 0.0000 0.0000 0.1133 -0.3401 0.0002 + 6 C 2py 0.0000 0.1022 -0.7665 0.0927 -0.7451 0.0000 0.0000 -0.2063 -0.0738 0.0000 + 7 C *py 0.0000 -0.3484 2.9202 -0.0211 -0.2128 0.0000 0.0000 0.3625 0.1182 -0.0001 + 8 C 2pz 0.0000 -0.0009 0.0002 0.0006 0.0004 -0.0001 0.0000 0.0000 0.0002 0.0000 + 9 C *pz 0.0000 0.0029 -0.0009 0.0005 0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 + 10 C *d2- 0.0000 0.0407 -0.4707 -0.0847 0.9576 0.0000 -0.0004 1.2148 0.4007 -0.0007 + 11 C *d1- 0.0003 0.0002 -0.0004 0.0004 0.0010 0.0008 0.1658 0.0011 0.0015 0.6269 + 12 C *d0 0.3684 0.0000 0.0000 0.0000 0.0000 1.1077 -0.0012 0.0000 0.0000 -0.0002 + 13 C *d1+ -0.0006 0.0003 0.0003 0.0010 -0.0003 -0.0019 -0.6269 -0.0009 0.0008 0.1658 + 14 C *d2+ 0.0000 0.3298 0.0574 1.0337 0.1160 0.0000 0.0006 -0.4006 1.2057 -0.0014 + 15 H1 1s 1.0031 0.1881 -0.0072 -1.6076 -0.1677 1.6643 -0.0001 0.3586 -1.0721 0.0008 + 16 H1 *s -1.5461 -2.6709 -0.3106 0.5973 0.0339 -0.1340 0.0000 -0.3135 0.9109 -0.0007 + 17 H1 *px 0.1858 0.2376 0.0322 0.1985 0.0195 -0.9309 0.0005 -0.0486 0.1707 -0.0003 + 18 H1 *py 0.0000 0.0084 -0.0949 -0.0455 0.4024 0.0000 -0.0002 -0.9567 -0.3205 0.0003 + 19 H1 *pz 0.0002 0.0003 0.0001 0.0003 -0.0001 -0.0009 -0.3852 0.0003 0.0007 0.1018 + 20 H2 1s 1.0031 -0.0739 0.0548 0.9361 -1.2821 1.6643 0.0000 -1.1286 0.2253 -0.0003 + 21 H2 *s -1.5462 1.0512 2.3552 -0.3954 0.7192 -0.1340 0.0000 1.0063 -0.1860 0.0001 + 22 H2 *px -0.0929 -0.0042 0.1564 -0.2099 -0.2713 0.4655 -0.0001 0.1031 0.8869 -0.0003 + 23 H2 *py -0.1609 0.1101 0.1947 0.2540 -0.0110 0.8061 0.0001 -0.2265 -0.4679 0.0001 + 24 H2 *pz 0.0000 -0.0001 0.0000 -0.0004 -0.0002 0.0001 0.1044 0.0003 0.0007 -0.3846 + 25 H5 1s 1.0031 -0.1142 -0.0475 0.6717 1.4498 1.6643 0.0001 0.7703 0.8467 -0.0006 + 26 H5 *s -1.5461 1.6196 -2.0446 -0.2018 -0.7532 -0.1340 0.0000 -0.6928 -0.7249 0.0006 + 27 H5 *px -0.0929 0.0286 -0.1565 -0.2651 0.2322 0.4655 -0.0002 -0.6050 0.6565 -0.0007 + 28 H5 *py 0.1609 -0.1501 0.1574 -0.2496 -0.0561 -0.8061 0.0001 -0.4603 0.2262 -0.0001 + 29 H5 *pz -0.0002 0.0001 -0.0002 -0.0002 0.0002 0.0008 0.2808 -0.0005 0.0005 0.2826 + + Orbital 21 22 23 + Energy 1.6091 2.1232 2.1232 + Occ. No. 0.0000 0.0000 0.0000 + + 1 C 1s 0.0000 0.0000 0.0000 + 2 C 2s 0.0000 0.0000 0.0000 + 3 C *s 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 0.0002 + 5 C *px 0.0000 0.0000 0.0000 + 6 C 2py -0.0001 -0.0002 -0.0001 + 7 C *py 0.0000 -0.0001 0.0000 + 8 C 2pz 0.0000 0.0000 0.0000 + 9 C *pz 0.0000 0.0000 0.0000 + 10 C *d2- 0.0001 0.0011 0.0008 + 11 C *d1- 0.0000 -0.9621 -0.2774 + 12 C *d0 0.0000 0.0003 0.0018 + 13 C *d1+ 0.0000 -0.2774 0.9621 + 14 C *d2+ 0.0001 0.0006 -0.0003 + 15 H1 1s -0.0001 0.0001 -0.0006 + 16 H1 *s 0.0000 0.0000 0.0003 + 17 H1 *px 0.0000 -0.0003 0.0010 + 18 H1 *py 0.5928 0.0000 -0.0005 + 19 H1 *pz -0.0003 0.2476 -0.8587 + 20 H2 1s 0.0000 -0.0004 0.0002 + 21 H2 *s 0.0000 0.0001 -0.0001 + 22 H2 *px 0.5135 0.0008 0.0001 + 23 H2 *py -0.2965 -0.0005 0.0000 + 24 H2 *pz 0.0006 -0.8674 0.2150 + 25 H5 1s 0.0001 0.0003 0.0005 + 26 H5 *s -0.0001 -0.0001 -0.0003 + 27 H5 *px -0.5133 -0.0006 -0.0004 + 28 H5 *py -0.2965 0.0002 0.0003 + 29 H5 *pz -0.0004 0.6199 0.6437 + + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0020 0.0000 1.4825 + XX= -7.1613 XY= 0.0000 XZ= 0.0016 YY= -7.1613 + YZ= -0.0007 ZZ= -8.8271 + In traceless form (Debye*Ang) + XX= 0.8329 XY= 0.0000 XZ= 0.0024 YY= 0.8328 + YZ= -0.0011 ZZ= -1.6658 + +--- Stop Module: scf at Fri Oct 7 14:25:00 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:25:01 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:25:01 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + CH3 radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:58 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.00204 0.00000 1.48250 + 2 H1 1.09743 -0.00001 1.48358 + 3 H2 -0.55178 -0.95216 1.48240 + 4 H5 -0.55178 0.95217 1.48156 + -------------------------------------------- + Nuclear repulsion energy = 9.497079 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals alpha 5 + Occupied orbitals beta 4 + Secondary orbitals alpha 24 + Secondary orbitals beta 25 + Deleted orbitals 0 + Total number of orbitals 29 + Number of basis functions 29 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional USCF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.00E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: UHFORB + + Input vectors read from INPORB + Orbital file label: * UHF orbitals + + +Convergence information + UHF BLYP iterations: Energy and convergence statistics + +Iter Tot. BLYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -39.80017021 -77.67622204 28.37897331 0.00E+00 0.21E-01* 0.49E-01* 0.51E+01 0.31E+02 NoneDa 0. + 2 -39.80442021 -77.91470878 28.61321005 -0.42E-02* 0.22E-01* 0.13E-01* 0.57E+00 0.11E+00 Damp 0. + 3 -39.80391156 -77.56832852 28.26733843 0.51E-03* 0.21E-02* 0.63E-02* 0.26E+00 0.17E+00 c2Diis 0. + 4 -39.80515231 -77.74952749 28.44729666 -0.12E-02* 0.79E-03* 0.88E-03* 0.42E-01 0.64E-02 c2Diis 0. + 5 -39.80517038 -77.76435778 28.46210888 -0.18E-04* 0.95E-04 0.11E-03 0.17E-01 0.22E-02 c2Diis 0. + 6 -39.80517081 -77.76690629 28.46465696 -0.43E-06* 0.27E-04 0.42E-04 0.15E-02 0.64E-03 c2Diis 0. + 7 -39.80517087 -77.76782404 28.46557464 -0.67E-07* 0.19E-04 0.22E-04 0.32E-03 0.21E-03 c2Diis 0. + 8 -39.80517088 -77.76838093 28.46613153 -0.85E-08* 0.98E-05 0.77E-05 0.26E-03 0.11E-03 c2Diis 0. + 9 -39.80517088 -77.76820016 28.46595076 -0.45E-10 0.65E-05 0.12E-05 0.13E-03 0.71E-04 c2Diis 0. + + Convergence after 9 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -39.8051708811 + One-electron energy -77.7682001637 + Two-electron energy 28.4659507618 + Nuclear repulsion energy 9.4970785208 + Kinetic energy (interpolated) 39.4151091755 + Virial theorem 1.0098962483 + Total spin, S(S+1) 0.7532411804 + Total spin, S 0.5016192792 + Max non-diagonal density matrix element 0.0000065311 + Max non-diagonal Fock matrix element 0.0000011798 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (alpha) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -9.9374 -0.6018 -0.3607 -0.3607 -0.1802 0.0502 0.1175 0.1175 0.4046 0.4046 + Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0065 0.0201 0.0000 0.0000 0.0000 0.0372 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0374 -0.8142 0.0000 0.0000 0.0000 -0.4556 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0324 0.1765 0.0000 0.0000 0.0000 -1.6549 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 0.6406 0.2189 -0.0009 0.0000 0.1422 -0.6012 -0.0022 -0.4107 + 5 C *px 0.0000 0.0000 -0.1523 -0.0521 -0.0001 0.0000 0.2201 -0.9305 0.0079 1.4820 + 6 C 2py 0.0000 0.0000 -0.2189 0.6406 0.0004 0.0000 -0.6012 -0.1422 -0.4107 0.0022 + 7 C *py 0.0000 0.0000 0.0521 -0.1523 0.0000 0.0000 -0.9305 -0.2201 1.4820 -0.0079 + 8 C 2pz 0.0000 0.0000 0.0007 -0.0001 0.9206 0.0000 0.0004 -0.0005 0.0002 -0.0004 + 9 C *pz 0.0000 0.0000 -0.0002 0.0000 0.0751 0.0000 0.0006 -0.0008 -0.0006 0.0014 + 10 C *d2- 0.0000 0.0000 0.0051 -0.0150 0.0000 0.0000 -0.0042 -0.0010 0.1455 -0.0008 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 + 12 C *d0 -0.0020 -0.0153 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 + 14 C *d2+ 0.0000 0.0000 0.0150 0.0051 0.0000 0.0000 -0.0010 0.0042 -0.0008 -0.1455 + 15 H1 1s -0.0046 -0.3302 0.5896 0.2015 0.0000 0.1711 -0.0409 0.1728 -0.0072 -1.3446 + 16 H1 *s 0.0049 0.1351 -0.1454 -0.0497 0.0000 0.8446 -0.4182 1.7682 0.0034 0.6362 + 17 H1 *px 0.0026 0.0264 -0.0112 -0.0038 0.0000 0.0029 -0.0004 0.0019 0.0000 -0.0088 + 18 H1 *py 0.0000 0.0000 -0.0048 0.0140 0.0000 0.0000 -0.0144 -0.0034 0.0823 -0.0004 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0046 -0.3302 -0.1203 -0.6113 0.0000 0.1711 -0.1292 -0.1218 1.1679 0.6659 + 21 H2 *s 0.0049 0.1351 0.0297 0.1508 0.0000 0.8446 -1.3222 -1.2463 -0.5526 -0.3151 + 22 H2 *px -0.0013 -0.0132 0.0114 -0.0083 0.0000 -0.0015 0.0095 -0.0087 -0.0391 0.0598 + 23 H2 *py -0.0023 -0.0229 -0.0092 -0.0086 0.0000 -0.0025 -0.0039 0.0065 0.0138 -0.0395 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 0.0000 0.0000 0.0001 + 25 H5 1s -0.0046 -0.3302 -0.4693 0.4098 0.0000 0.1711 0.1700 -0.0510 -1.1608 0.6783 + 26 H5 *s 0.0049 0.1351 0.1157 -0.1011 0.0000 0.8446 1.7404 -0.5220 0.5493 -0.3209 + 27 H5 *px -0.0013 -0.0132 0.0040 0.0136 0.0000 -0.0015 -0.0046 -0.0120 0.0398 0.0594 + 28 H5 *py 0.0023 0.0229 0.0126 -0.0012 0.0000 0.0025 -0.0005 -0.0076 0.0142 0.0394 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 12 + Energy 0.4350 0.4442 + Occ. No. 0.0000 0.0000 + + 1 C 1s 0.0000 -0.0573 + 2 C 2s 0.0000 0.0556 + 3 C *s 0.0000 0.1339 + 4 C 2px 0.0014 0.0000 + 5 C *px -0.0017 -0.0001 + 6 C 2py -0.0006 0.0000 + 7 C *py 0.0008 -0.0001 + 8 C 2pz -1.4863 0.0001 + 9 C *pz 1.7760 -0.0001 + 10 C *d2- 0.0000 0.0000 + 11 C *d1- 0.0000 0.0002 + 12 C *d0 0.0000 0.2558 + 13 C *d1+ 0.0000 -0.0004 + 14 C *d2+ 0.0000 0.0000 + 15 H1 1s -0.0001 -1.1650 + 16 H1 *s 0.0001 0.9886 + 17 H1 *px 0.0000 -0.0940 + 18 H1 *py 0.0000 0.0000 + 19 H1 *pz -0.0286 -0.0001 + 20 H2 1s -0.0001 -1.1652 + 21 H2 *s 0.0001 0.9887 + 22 H2 *px 0.0000 0.0470 + 23 H2 *py 0.0000 0.0814 + 24 H2 *pz -0.0286 0.0000 + 25 H5 1s -0.0001 -1.1652 + 26 H5 *s 0.0001 0.9887 + 27 H5 *px 0.0000 0.0470 + 28 H5 *py 0.0000 -0.0814 + 29 H5 *pz -0.0286 0.0001 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (beta) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 + Energy -9.9248 -0.5702 -0.3519 -0.3519 -0.0929 0.0607 0.1215 0.1215 + Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0060 -0.0254 0.0000 0.0000 0.0000 -0.0497 0.0000 0.0000 + 2 C 2s 0.0340 0.7618 0.0000 0.0000 0.0000 0.4172 0.0000 0.0000 + 3 C *s -0.0293 -0.1742 0.0000 0.0000 0.0000 1.7437 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 -0.6121 -0.2162 -0.0008 0.0000 0.1726 0.5851 + 5 C *px 0.0000 0.0000 0.1597 0.0564 -0.0002 0.0000 0.2759 0.9353 + 6 C 2py 0.0000 0.0000 0.2162 -0.6121 0.0004 0.0000 -0.5851 0.1726 + 7 C *py 0.0000 0.0000 -0.0564 0.1597 0.0001 0.0000 -0.9352 0.2759 + 8 C 2pz 0.0000 0.0000 -0.0007 0.0001 0.8111 0.0000 0.0004 0.0005 + 9 C *pz 0.0000 0.0000 0.0002 0.0000 0.1921 0.0000 0.0007 0.0008 + 10 C *d2- 0.0000 0.0000 -0.0046 0.0129 0.0000 0.0000 -0.0017 0.0005 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 C *d0 -0.0025 -0.0112 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 C *d2+ 0.0000 0.0000 -0.0129 -0.0046 0.0000 0.0000 -0.0005 -0.0017 + 15 H1 1s -0.0046 0.3526 -0.6143 -0.2170 0.0000 -0.1369 -0.0412 -0.1397 + 16 H1 *s 0.0047 -0.1334 0.1371 0.0484 0.0000 -0.8856 -0.5232 -1.7737 + 17 H1 *px 0.0025 -0.0256 0.0122 0.0043 0.0000 -0.0020 -0.0009 -0.0031 + 18 H1 *py 0.0000 0.0000 0.0053 -0.0151 0.0000 0.0000 -0.0157 0.0046 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0272 0.0000 0.0000 0.0000 + 20 H2 1s -0.0046 0.3526 0.1192 0.6405 0.0000 -0.1369 -0.1004 0.1055 + 21 H2 *s 0.0047 -0.1334 -0.0266 -0.1429 0.0000 -0.8856 -1.2745 1.3400 + 22 H2 *px -0.0012 0.0128 -0.0125 0.0089 0.0000 0.0010 0.0114 0.0086 + 23 H2 *py -0.0021 0.0222 0.0099 0.0096 0.0000 0.0017 -0.0040 -0.0077 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0272 0.0000 0.0000 0.0000 + 25 H5 1s -0.0046 0.3526 0.4951 -0.4235 0.0000 -0.1369 0.1415 0.0341 + 26 H5 *s 0.0047 -0.1334 -0.1105 0.0945 0.0000 -0.8857 1.7977 0.4338 + 27 H5 *px -0.0012 0.0128 -0.0041 -0.0148 0.0000 0.0010 -0.0049 0.0134 + 28 H5 *py 0.0021 -0.0222 -0.0138 0.0012 0.0000 -0.0017 0.0008 0.0086 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0272 0.0000 0.0000 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + C H1 H2 H5 + alpha beta alpha beta alpha beta alpha beta + 1s 1.0066 1.0060 0.6015 0.6419 0.6015 0.6419 0.6015 0.6419 + 2s 0.7943 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.6342 0.6033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.9191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.6342 0.6033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.1712 -0.1681 -0.1573 -0.1542 -0.1573 -0.1542 -0.1573 -0.1542 + *px -0.1353 -0.1425 0.0088 0.0084 0.0043 0.0043 0.0043 0.0043 + *pz 0.0638 0.0000 0.0057 0.0000 0.0057 0.0000 0.0057 0.0000 + *py -0.1353 -0.1425 0.0028 0.0029 0.0073 0.0070 0.0073 0.0070 + *d2+ 0.0034 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d0 -0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d2- 0.0034 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 3.6156 2.5032 0.4615 0.4989 0.4615 0.4989 0.4615 0.4990 + Total 6.1188 0.9604 0.9604 0.9604 + + Charge -0.1188 0.0396 0.0396 0.0396 + + Total electronic charge= 9.000000 + + Total charge= 0.000000 + + + Molecular orbitals: + ------------------- + + Title: Natural orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -9.9290 -0.3562 -0.3562 -0.5875 -0.1350 0.4441 0.3057 0.3058 1.1993 1.2030 + Occ. No. 2.0000 1.9998 1.9998 1.9989 1.0000 0.0011 0.0002 0.0002 0.0000 0.0000 + + 1 C 1s -1.0065 0.0000 0.0000 0.0075 0.0000 0.1225 0.0000 0.0000 -0.9435 0.0000 + 2 C 2s -0.0238 0.0000 0.0000 -0.7887 0.0000 1.1077 0.0000 0.0000 -4.0873 -0.0002 + 3 C *s 0.0282 0.0000 0.0000 0.1759 0.0000 -0.0497 0.0000 0.0000 5.6711 0.0003 + 4 C 2px 0.0000 0.6327 0.1986 0.0000 0.0009 0.0000 -0.0938 1.2454 0.0000 0.2093 + 5 C *px 0.0000 -0.1576 -0.0495 0.0000 0.0001 0.0000 -0.0280 0.3723 0.0000 -0.3612 + 6 C 2py 0.0000 -0.1986 0.6327 0.0000 -0.0004 0.0000 1.2454 0.0938 0.0001 -1.4393 + 7 C *py 0.0000 0.0495 -0.1576 0.0000 0.0000 0.0000 0.3723 0.0281 -0.0001 2.4972 + 8 C 2pz 0.0000 0.0007 -0.0001 0.0000 -0.9206 0.0000 -0.0006 0.0012 0.0000 0.0008 + 9 C *pz 0.0000 -0.0002 0.0000 0.0000 -0.0751 0.0000 -0.0002 0.0003 0.0000 -0.0014 + 10 C *d2- 0.0000 0.0044 -0.0141 0.0000 0.0000 0.0000 -0.0945 -0.0071 0.0000 -0.3942 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 0.0000 -0.0001 -0.0004 + 12 C *d0 0.0023 0.0000 0.0000 -0.0020 0.0000 0.5593 0.0000 0.0000 -0.1527 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0001 0.0003 0.0001 + 14 C *d2+ 0.0000 0.0141 0.0044 0.0000 0.0000 0.0000 -0.0071 0.0945 0.0000 -0.0567 + 15 H1 1s 0.0098 0.6081 0.1909 -0.3414 0.0000 -0.4732 0.0959 -1.2733 -0.2387 0.0076 + 16 H1 *s -0.0068 -0.1427 -0.0448 0.1342 0.0000 -0.0366 0.0279 -0.3700 -0.5963 0.1872 + 17 H1 *px -0.0030 -0.0118 -0.0037 0.0260 0.0000 -0.0158 -0.0039 0.0512 -0.3651 0.0749 + 18 H1 *py 0.0000 -0.0046 0.0147 0.0000 0.0000 0.0000 -0.0547 -0.0041 0.0000 -0.1546 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0001 -0.0004 0.0001 + 20 H2 1s 0.0098 -0.1387 -0.6221 -0.3414 0.0000 -0.4732 1.0547 0.7198 -0.2387 0.0698 + 21 H2 *s -0.0068 0.0325 0.1459 0.1342 0.0000 -0.0366 0.3065 0.2091 -0.5963 0.9953 + 22 H2 *px 0.0015 0.0117 -0.0090 -0.0130 0.0000 0.0079 0.0480 -0.0248 0.1825 -0.1198 + 23 H2 *py 0.0026 -0.0099 -0.0088 -0.0225 0.0000 0.0137 0.0213 0.0477 0.3162 -0.4006 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0001 0.0000 0.0001 + 25 H5 1s 0.0098 -0.4693 0.4311 -0.3414 0.0000 -0.4733 -1.1506 0.5536 -0.2388 -0.0774 + 26 H5 *s -0.0068 0.1101 -0.1011 0.1342 0.0000 -0.0366 -0.3344 0.1609 -0.5962 -1.1825 + 27 H5 *px 0.0015 0.0045 0.0140 -0.0130 0.0000 0.0079 -0.0437 -0.0317 0.1825 0.1906 + 28 H5 *py -0.0026 0.0131 -0.0016 0.0225 0.0000 -0.0137 0.0282 -0.0440 -0.3161 -0.4462 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0000 0.0003 0.0004 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 1.2149 0.2922 0.5461 0.6384 1.0626 1.2530 2.1007 1.5143 0.9360 0.9360 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 0.0000 0.0861 0.0000 0.0000 0.0000 0.0000 -0.0518 0.0000 0.0000 0.0000 + 2 C 2s 0.0000 0.6554 0.0000 0.0000 -0.0001 -0.0001 -0.6262 0.0001 0.0000 0.0000 + 3 C *s 0.0000 0.7942 0.0000 0.0000 0.0002 -0.0002 -3.1682 0.0005 0.0000 0.0000 + 4 C 2px -1.4284 0.0001 0.0425 0.3095 0.0330 0.8791 -0.0001 -0.0001 -0.0001 0.0000 + 5 C *px 2.4828 0.0000 0.0391 0.5797 -0.1098 -0.5113 0.0000 -0.0006 -0.0001 0.0000 + 6 C 2py -0.2073 -0.0001 -0.1452 -0.0174 -1.0467 0.0989 0.0000 0.0000 0.0000 -0.0001 + 7 C *py 0.3623 0.0000 -0.5605 0.1400 0.8783 -0.0178 0.0001 0.0002 0.0000 -0.0001 + 8 C 2pz -0.0013 0.0000 0.0001 0.0003 0.0005 0.0008 0.0000 0.1075 0.0000 0.0000 + 9 C *pz 0.0023 0.0000 0.0003 0.0005 -0.0005 -0.0005 0.0001 0.5719 0.0000 0.0000 + 10 C *d2- -0.0589 0.0000 0.3020 -0.0213 0.4349 -0.0499 0.0000 0.0000 -0.0005 0.0006 + 11 C *d1- 0.0001 -0.0003 0.0003 0.0002 0.0005 0.0000 0.0007 0.0000 0.1986 -0.6166 + 12 C *d0 0.0000 -0.3810 0.0000 0.0000 0.0000 0.0001 0.9420 -0.0001 -0.0012 0.0001 + 13 C *d1+ 0.0004 0.0006 -0.0001 0.0004 -0.0002 0.0000 -0.0016 0.0000 -0.6166 -0.1986 + 14 C *d2+ 0.4021 0.0000 0.0540 0.4299 -0.0220 0.0906 -0.0001 0.0000 0.0005 0.0004 + 15 H1 1s -0.1181 0.4796 -0.2757 -2.1895 0.0975 -0.4385 1.6178 -0.0003 0.0001 0.0000 + 16 H1 *s -1.2090 -1.1275 0.2804 1.9411 -0.0310 0.3956 -0.0488 0.0000 0.0000 0.0000 + 17 H1 *px -0.5149 0.1129 0.0210 0.3024 -0.0307 0.1468 -0.9275 0.0008 0.0003 0.0001 + 18 H1 *py -0.0233 0.0000 0.0346 0.0208 0.5728 -0.0475 0.0000 -0.0003 -0.0002 0.0000 + 19 H1 *pz -0.0005 0.0001 0.0000 0.0003 -0.0003 0.0003 -0.0010 -0.6612 -0.3798 -0.1223 + 20 H2 1s 0.0783 0.4796 -1.6214 1.2918 -0.7305 0.3229 1.6177 -0.0003 0.0000 -0.0002 + 21 H2 *s 0.7524 -1.1275 1.5646 -1.1188 0.8058 -0.2611 -0.0488 0.0000 0.0000 0.0000 + 22 H2 *px -0.2701 -0.0564 -0.0996 0.0623 -0.3566 -0.5227 0.4638 0.0006 -0.0001 -0.0004 + 23 H2 *py -0.2157 -0.0978 -0.1119 0.1769 0.0410 0.4271 0.8032 -0.0004 0.0000 0.0001 + 24 H2 *pz -0.0002 0.0000 0.0000 0.0000 -0.0003 -0.0008 0.0000 -0.6612 0.0839 0.3901 + 25 H5 1s 0.0399 0.4796 1.8972 0.8977 0.6329 0.1159 1.6176 -0.0003 -0.0001 0.0001 + 26 H5 *s 0.4566 -1.1275 -1.8450 -0.8223 -0.7749 -0.1345 -0.0488 0.0000 0.0000 0.0000 + 27 H5 *px -0.2258 -0.0564 0.0876 0.0472 0.2670 -0.5989 0.4638 0.0006 -0.0003 0.0003 + 28 H5 *py 0.0925 0.0977 -0.1431 -0.1092 0.0247 -0.3902 -0.8032 -0.0002 0.0002 -0.0002 + 29 H5 *pz -0.0003 -0.0001 0.0001 0.0001 0.0002 -0.0005 0.0007 -0.6612 0.2958 -0.2677 + + Orbital 21 22 23 + Energy 1.2997 1.7932 1.7932 + Occ. No. 0.0000 0.0000 0.0000 + + 1 C 1s 0.0000 0.0000 0.0000 + 2 C 2s 0.0000 0.0000 0.0000 + 3 C *s 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 -0.0002 + 5 C *px 0.0000 0.0001 -0.0002 + 6 C 2py 0.0000 0.0002 0.0000 + 7 C *py 0.0000 0.0002 0.0001 + 8 C 2pz 0.0000 0.0000 0.0000 + 9 C *pz 0.0000 0.0000 0.0000 + 10 C *d2- 0.0000 -0.0008 -0.0007 + 11 C *d1- 0.0000 0.9680 0.2575 + 12 C *d0 0.0000 -0.0003 -0.0018 + 13 C *d1+ 0.0000 0.2575 -0.9681 + 14 C *d2+ 0.0000 -0.0007 0.0009 + 15 H1 1s 0.0000 0.0000 0.0002 + 16 H1 *s 0.0000 0.0000 0.0002 + 17 H1 *px 0.0000 0.0003 -0.0010 + 18 H1 *py 0.5928 -0.0003 0.0003 + 19 H1 *pz -0.0003 -0.2297 0.8634 + 20 H2 1s -0.0001 0.0002 0.0000 + 21 H2 *s 0.0000 0.0002 0.0000 + 22 H2 *px 0.5134 -0.0007 0.0004 + 23 H2 *py -0.2965 0.0005 -0.0002 + 24 H2 *pz 0.0006 0.8625 -0.2328 + 25 H5 1s 0.0000 -0.0001 -0.0001 + 26 H5 *s 0.0000 -0.0001 -0.0001 + 27 H5 *px -0.5134 0.0004 0.0007 + 28 H5 *py -0.2964 -0.0002 -0.0001 + 29 H5 *pz -0.0004 -0.6328 -0.6306 + + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0020 0.0000 1.4825 + XX= -7.1837 XY= 0.0000 XZ= 0.0015 YY= -7.1838 + YZ= -0.0007 ZZ= -8.7204 + In traceless form (Debye*Ang) + XX= 0.7684 XY= 0.0000 XZ= 0.0022 YY= 0.7682 + YZ= -0.0010 ZZ= -1.5366 + +--- Stop Module: scf at Fri Oct 7 14:25:06 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:25:07 2016 /rc=0 --- +--- Module auto spent 10 seconds diff --git a/test/examples/test003.input.out b/test/examples/test003.input.out new file mode 100644 index 0000000000000000000000000000000000000000..3e33bb3e9a70bfe16eab58f8ab0c6cd5557140be --- /dev/null +++ b/test/examples/test003.input.out @@ -0,0 +1,3683 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test003.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test003.input.10395 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:25:07 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + Ge + Symmetry + XYZ + Finite + multi + 0 + Basis set + Ge.ano-rcc...5s4p2d. + Ge 0.000000 0.000000 0.000000 + End of basis + XField + 2 + 4.0 5.0 6.0 2.0 0.0 0.0 0.0 + -4.0 5.0 6.0 2.0 0.0 0.0 0.0 + &SCF &END + charge + 2 + THREsholds + 1.0d-10 1.0d-6 0.5d-7 0.2d-5 + >>LINK FORCE JobIph_T JOBIPH + &RASSCF &END + Title + Ge + Symmetry + 1 + Spin + 3 + nActEl + 4 0 0 + Inactive + 8 6 + Ras2 + 1 3 + Lumorb + Levshft + 0.5 + ITERation + 200 50 + CIMX + 48 + CIROOT + 3 3 1 + THRS + 1.0e-10 1.0e-06 1.0e-06 + TIGHt + 1.0d-08 1.0d-6 + >>LINK FORCE JobMix_T JOBMIX + &CASPT2 &END + Title + Ge + MAXITER + 25 + IPEA + 0.25 + Multistate + 3 1 2 3 + CONVergence + 1.0D-9 + >>RM JOBIPH + >>LINK FORCE JobIph_S JOBIPH + &RASSCF &END + Title + Ge + Symmetry + 1 + Spin + 1 + nActEl + 4 0 0 + Inactive + 8 6 + Ras2 + 1 3 + Levshft + 0.5 + ITERation + 200 50 + CIMX + 48 + CIROOT + 6 6 1 + THRS + 1.0e-10 1.0e-06 1.0e-06 + TIGHt + 1.0d-08 1.0d-6 + >>RM JOBMIX + >>LINK FORCE JobMix_S JOBMIX + >>export MOLCAS_THR=1 + &CASPT2 &END + Title + Ge + MAXITER + 25 + IPEA + 0.25 + Multistate + 6 1 2 3 4 5 6 + CONVergence + 1.0D-9 + >>export MOLCAS_THR=0 + >>LINK FORCE JobMix_T JOB001 + >>LINK FORCE JobMix_S JOB002 + &RASSI &END + Nrof JobIphs + 2 3 6 + 1 2 3 + 1 2 3 4 5 6 + Spin Orbit + Ejob + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:25:07 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:25:07 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 0 + Kinetic Energy integrals + Nuclear Attraction integrals (finite nuclei - Gaussian type) + One-Electron Hamiltonian integrals + Relativistic Douglas-Kroll-Hess integrals: + - Parametrization : EXP + - DKH order of Hamiltonian: 2 + - DKH order of Properties : 0 + - multipole moment operators + - electric potential operators + - contact operators + External field from 2 point(s) added to the one-electron Hamiltonian + Atomic mean-field integrals + Two-Electron Repulsion integrals + + Title: + Ge + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Inversion through the origin + + + Character Table for Ci + + E i + ag 1 1 xy, Rz, xz, Ry, yz, Rx + au 1 -1 x, y, z, I + + Unitary symmetry adaptation + + + Basis set label:GE.ANO-RCC...5S4P2D...... + + Valence basis set: + ================== + Associated Effective Charge 32.000000 au + Associated Actual Charge 32.000000 au + Nuclear Model: Finite nucleus - Gaussian distribution + Gaussian exponent, Xi/bohr**(-2): .25236E+09 + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 20 5 X + p 17 4 X + d 11 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 GE 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + External field specification in au + ================================== + x y z Z my(x) my(y) my(z + ) + 4.000000 5.000000 6.000000 2.000000 0.000000 0.000000 0.000000 + -4.000000 5.000000 6.000000 2.000000 0.000000 0.000000 0.000000 + + + + Nuclear Potential Energy 0.00000000 au + + Nuclear-External Field Potential Energy 29.17390757 au + External Field Potential Energy 1.96798983 au + + + Total Nuclear Potential Energy 29.17390757 au + + + Basis set specifications : + Symmetry species ag au + Basis functions 15 12 + +--- Stop Module: seward at Fri Oct 7 14:25:09 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:25:10 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:25:10 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 GE 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 29.173908 + + + Orbital specifications : + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Aufbau 15 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 0 + Total number of orbitals 15 12 + Number of basis functions 15 12 + + Molecular charge 2.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-09 + Threshold for density matrix 0.10E-05 + Threshold for Fock matrix 0.50E-07 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-05 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -2091.22977117 -2887.73385500 767.33017626 0.00E+00 0.17E+00* 0.33E+00* 0.74E+01 0.24E+03 NoneDa 0. + 2 -2093.36680554 -2945.52782435 822.98711124 -0.21E+01* 0.25E+00* 0.45E+00* 0.13E+01 0.39E+01 Damp 0. + 3 -2093.90914520 -2910.87265283 787.78960006 -0.54E+00* 0.16E+00* 0.33E+00* 0.12E+01 0.49E+01 Damp 0. + 4 -2094.24169513 -2936.15010415 812.73450145 -0.33E+00* 0.11E+00* 0.21E+00* 0.56E+00 0.32E+00 Damp 0. + 5 -2094.29262323 -2920.68075356 797.21422276 -0.51E-01* 0.34E-01* 0.11E+00* 0.71E-01 0.94E-01 Damp 0. + 6 -2094.32569995 -2928.91805555 805.41844802 -0.33E-01* 0.23E-01* 0.43E-01* 0.12E-01 0.59E-01 Damp 0. + 7 -2094.32765289 -2925.73195634 802.23039588 -0.20E-02* 0.59E-02* 0.22E-01* 0.44E-03 0.35E-02 Damp 0. + + Fermi aufbau procedure completed! + nOcc= 9 6 + + 8 -2094.32905311 -2927.33254321 803.82958252 -0.14E-02* 0.39E-02* 0.74E-02* 0.75E-04 0.53E-03 Damp 0. + 9 -2094.32911079 -2926.78622499 803.28320663 -0.58E-04* 0.10E-02* 0.37E-02* 0.46E-05 0.30E-05 Damp 0. + 10 -2094.32915167 -2927.05964007 803.55658083 -0.41E-04* 0.66E-03* 0.13E-02* 0.70E-06 0.39E-06 Damp 0. + 11 -2094.32915337 -2926.96591922 803.46285828 -0.17E-05* 0.17E-03* 0.64E-03* 0.77E-06 0.29E-06 Damp 0. + 12 -2094.32915457 -2927.01278065 803.50971851 -0.12E-05* 0.14E-03* 0.64E-03* 0.67E-07 0.15E-06 QNRc2D 0. + 13 -2094.32915462 -2926.99671806 803.49365587 -0.50E-07* 0.55E-04* 0.14E-03* 0.89E-07 0.19E-06 QNRc2D 0. + 14 -2094.32915466 -2927.00308601 803.50002378 -0.38E-07* 0.12E-07 0.88E-08 0.88E-07 0.19E-06 QNRc2D 0. + + Convergence after 14 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -2094.3291546554 + One-electron energy -2927.0030860121 + Two-electron energy 803.5000237830 + Nuclear repulsion energy 29.1739075737 + Kinetic energy (interpolated) 2227.0672079313 + Virial theorem 0.9403978233 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000088 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -412.4352 -55.0765 -9.0552 -3.2495 -3.2492 -3.2488 -3.2476 -3.2475 -2.1060 -1.0845 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 2s 0.0000 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0002 + 3 GE 3s 0.0000 -0.0028 -0.9996 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0262 0.0057 + 4 GE 4s -0.0001 -0.0006 0.0267 -0.0023 0.0000 0.0000 0.0000 0.0009 -0.9938 0.1079 + 5 GE 5s 0.0000 -0.0001 0.0028 0.0003 0.0000 0.0000 0.0000 -0.0001 0.1080 0.9941 + 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 + 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 -0.0025 0.0000 0.0000 0.0000 + 8 GE 3d1- 0.0000 0.0000 -0.0003 -0.7852 0.0000 0.1803 0.0000 0.5924 0.0024 0.0001 + 9 GE 4d1- 0.0000 0.0000 -0.0001 0.0016 0.0000 -0.0005 0.0000 -0.0019 -0.0055 0.0058 + 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4258 0.0000 -0.8518 0.0000 -0.3051 0.0007 0.0000 + 11 GE 4d0 0.0000 0.0000 0.0000 0.0009 0.0000 0.0022 0.0000 0.0010 -0.0017 0.0017 + 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 + 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0021 0.0000 0.0000 0.0000 + 14 GE 3d2+ 0.0000 0.0000 0.0000 0.4496 0.0000 -0.4918 0.0000 0.7456 -0.0004 0.0000 + 15 GE 4d2+ 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0013 0.0000 -0.0024 0.0008 -0.0009 + + Molecular orbitals for symmetry species 2: au + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -48.1720 -48.1719 -48.1718 -6.8579 -6.8565 -6.8559 -1.4897 -1.4548 -1.4430 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0024 0.0000 + 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0024 0.0000 0.0000 -0.9993 0.0000 + 4 GE 5px 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0377 0.0000 + 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0017 0.0000 -0.0018 + 7 GE 4py 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0018 0.6402 0.0000 0.7672 + 8 GE 5py 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0043 0.0000 -0.0403 + 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0020 0.0000 0.0015 + 11 GE 4pz 0.0000 0.0000 0.0000 -0.0020 0.0000 -0.0015 0.7682 0.0000 -0.6393 + 12 GE 5pz 0.0000 0.0000 0.0000 0.0004 0.0000 0.0002 0.0051 0.0000 0.0336 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 1.9999 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9766 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0000 + 4pz 0.0000 + 4py 0.0000 + 5s 0.0234 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0000 + 5py 0.0000 + Total 30.0000 + + N-E 2.0000 + + Total electronic charge= 30.000000 + + Total charge= 2.000000 + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -30.0000 + + Total 2.0000 + + Natural Bond Order Analysis + + + Molecular Properties: + --------------------- + + + Charge (e): + = 2.0000 +--- Stop Module: scf at Fri Oct 7 14:25:10 2016 /rc=0 --- +*** Warning: real file does not exist: JobIph_T +*** +--- Start Module: rasscf at Fri Oct 7 14:25:11 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:11 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 GE 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 29.173908 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 1.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 6 + Number of determinants 6 + Number of root(s) required 3 + Root chosen for geometry opt. 3 + CI roots used 1 2 3 + weights 0.333 0.333 0.333 + highest root included in the CI 3 + max. size of the explicit Hamiltonian 6 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-05 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + Total energies have been shifted by -2000.00 au + 1 1 5 0 -96.95842299 0.00E+00 0.11E+00* 9 10 1 0.19E+00* 0.00 0.00 SX NO 0.00 + 2 1 4 0 -96.98734882 -0.29E-01* 0.16E-01* 5 12 1 0.86E-01* 0.00 0.00 SX NO 0.00 + 3 1 4 0 -96.98966399 -0.23E-02* -0.11E-01* 7 14 1 -0.57E-01* 0.00 0.00 SX NO 0.00 + 4 1 4 0 -96.99048720 -0.82E-03* 0.70E-02* 5 12 1 0.41E-01* 0.00 0.00 SX NO 0.00 + 5 1 4 0 -96.99088263 -0.40E-03* 0.28E-02* 6 13 1 -0.28E-01* 0.00 0.59 LS YES 0.00 + 6 1 3 0 -96.99126614 -0.38E-03* -0.62E-03* 9 10 1 0.11E-02* 0.00 1.01 QN YES 0.00 + 7 1 3 0 -96.99126713 -0.10E-05* 0.19E-03* 9 10 1 0.26E-03* 0.00 1.30 QN YES 0.00 + 8 1 2 0 -96.99126720 -0.62E-07* -0.13E-05* 4 11 1 0.59E-05* 0.00 1.01 QN YES 0.00 + 9 1 2 0 -96.99126720 -0.20E-10 0.30E-06 4 11 1 0.38E-06 0.00 1.06 QN YES 0.00 + Convergence after 9 iterations + 10 1 2 0 -96.99126720 -0.91E-12 0.30E-06 7 14 1 -0.16E-07 0.00 1.06 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -2097.012840 + conf/sym 1 222 Coeff Weight + 1 2 uu0 0.99380 0.98763 + 6 0 uu2 -0.11121 0.01237 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -2096.999839 + conf/sym 1 222 Coeff Weight + 2 2 u0u -0.99347 0.98698 + 5 0 u2u -0.11409 0.01302 + + printout of CI-coefficients larger than 0.05 for root 3 + energy= -2096.961123 + conf/sym 1 222 Coeff Weight + 3 2 0uu 0.99231 0.98467 + 4 0 2uu -0.12380 0.01533 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.975266 + sym 2: 1.000000 1.000000 0.024734 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.973965 + sym 2: 1.000000 0.026035 1.000000 + + Natural orbitals and occupation numbers for root 3 + sym 1: 1.969349 + sym 2: 0.030651 1.000000 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 1.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 6 + Number of determinants 6 + Number of root(s) required 3 + CI roots used 1 2 3 + weights 0.333 0.333 0.333 + highest root included in the CI 3 + Root passed to geometry opt. 3 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -2096.99126720 + RASSCF energy for state 3 -2096.96112270 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.306E-06 + Max non-diagonal density matrix element 0.297E-06 + Maximum BLB matrix element -0.157E-07 + (orbital pair 7, 14 in symmetry 1) + Norm of electronic gradient 0.266E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -2097.01283955 + RASSCF root number 2 Total energy = -2096.99983933 + RASSCF root number 3 Total energy = -2096.96112270 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -411.6865 -54.3318 -8.3058 -2.5038 -2.5033 -2.5027 -2.5009 -2.5008 0.0000 -0.5644 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9729 0.0000 + + 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 2s 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0001 + 3 GE 3s 0.0000 -0.0027 -0.9996 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0282 0.0025 + 4 GE 4s -0.0001 -0.0004 0.0282 -0.0016 0.0000 0.0000 0.0000 0.0007 -0.9994 -0.0190 + 5 GE 5s 0.0000 -0.0001 0.0030 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0189 0.9998 + 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 + 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0000 0.0000 + 8 GE 3d1- 0.0000 0.0000 -0.0004 -0.7845 0.0000 0.1803 0.0000 0.5933 0.0017 0.0004 + 9 GE 4d1- 0.0000 0.0000 -0.0001 -0.0007 0.0000 0.0001 0.0000 -0.0001 -0.0056 0.0044 + 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4261 0.0000 -0.8518 0.0000 -0.3046 0.0005 0.0001 + 11 GE 4d0 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0004 0.0000 0.0001 -0.0017 0.0013 + 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 + 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 + 14 GE 3d2+ 0.0000 0.0000 0.0001 0.4504 0.0000 -0.4918 0.0000 0.7451 -0.0002 -0.0001 + 15 GE 4d2+ 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 -0.0002 0.0009 -0.0007 + + + + Molecular orbitals for symmetry species 2: au + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -47.4289 -47.4287 -47.4286 -6.1131 -6.1112 -6.1106 0.0000 0.0000 0.0000 -0.3131 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.6769 0.6753 0.6749 0.0000 + + 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0026 0.0000 0.0000 + 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0026 0.0000 0.0000 -0.9997 0.0000 0.0000 + 4 GE 5px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0247 0.0000 0.0000 + 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0018 0.0000 -0.0019 0.0002 + 7 GE 4py 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0019 0.6385 0.0000 0.7682 -0.0469 + 8 GE 5py 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0469 0.0000 0.0063 0.6385 + 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0022 0.0000 0.0016 0.0003 + 11 GE 4pz 0.0000 0.0000 0.0000 -0.0022 0.0000 -0.0016 0.7662 0.0000 -0.6402 -0.0563 + 12 GE 5pz 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0563 0.0000 -0.0052 0.7662 + + + Orbital 11 12 + Energy -0.2621 -0.2432 + Occ. No. 0.0000 0.0000 + + 1 GE 2px 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 + 3 GE 4px 0.0247 0.0000 + 4 GE 5px -0.9997 0.0000 + 5 GE 2py 0.0000 0.0000 + 6 GE 3py 0.0000 0.0001 + 7 GE 4py 0.0000 0.0063 + 8 GE 5py 0.0000 -0.7682 + 9 GE 2pz 0.0000 0.0000 + 10 GE 3pz 0.0000 -0.0001 + 11 GE 4pz 0.0000 -0.0052 + 12 GE 5pz 0.0000 0.6402 + + Von Neumann Entropy (Root 1) = 1.09611 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9745 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9994 + 4pz 0.5971 + 4py 0.4222 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0032 + 5py 0.0022 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + GE + 1s 0.0000 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + 3s 0.0000 + 3px 0.0000 + 3pz 0.0000 + 3py 0.0000 + 4s 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + 4px 0.9994 + 4pz 0.5870 + 4py 0.4076 + 5s 0.0000 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0000 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0032 + 5py 0.0022 + Total 2.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + + Von Neumann Entropy (Root 2) = 1.10019 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9732 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0260 + 4pz 0.9968 + 4py 0.9978 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0032 + 5py 0.0022 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Mulliken spin population Analysis for root number: 2 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + GE + 1s 0.0000 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + 3s 0.0000 + 3px 0.0000 + 3pz 0.0000 + 3py 0.0000 + 4s 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + 4px 0.0000 + 4pz 0.9968 + 4py 0.9978 + 5s 0.0000 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0000 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0032 + 5py 0.0022 + Total 2.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 2 + + Von Neumann Entropy (Root 3) = 1.11432 + + + Mulliken population Analysis for root number: 3 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9686 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9994 + 4pz 0.4278 + 4py 0.6026 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0001 + 5py 0.0001 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 3 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Mulliken spin population Analysis for root number: 3 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + GE + 1s 0.0000 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + 3s 0.0000 + 3px 0.0000 + 3pz 0.0000 + 3py 0.0000 + 4s 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + 4px 0.9994 + 4pz 0.4098 + 4py 0.5901 + 5s 0.0000 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0000 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0000 + 5py 0.0000 + Total 2.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 3 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 3 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Natural orbitals for root 3 are written to the RASORB.3 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + Spin density orbitals for root 3 are written to the SPDORB.3 file + +--- Stop Module: rasscf at Fri Oct 7 14:25:12 2016 /rc=0 --- +*** Warning: real file does not exist: JobMix_T +*** +--- Start Module: caspt2 at Fri Oct 7 14:25:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:25:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 1.0 + State symmetry 1 + Number of configuration state fnc. 6 + Number of root(s) available 3 + Root passed to geometry opt. 3 + A file JOBMIX will be created. + This is a MULTISTATE CASSCF reference + Number of CI roots used 3 + These are: 1 2 3 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 8 6 + Inactive orbitals 0 0 + Active orbitals 1 3 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100455 + MKRHS : 100980 + SIGMA : 104130 + DIADNS: 504 + PRPCTL: 105222 + Available workspace: 262142378 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009286 0.000000 0.000000 -0.009167 0.000000 0.000000 -0.018452 0.000196 + 2 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000005 + 3 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000000 + 4 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2097.0128395526 + E2 (Non-variational): -0.0184641897 + E2 (Variational): -0.0184641897 + Total energy: -2097.0313037423 + Residual norm: 0.0000000001 + Reference weight: 0.99248 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0184641897 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0006 Se2.012 1.88619503 -0.05123030 0.02684203 -0.00137512 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9692 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9965 + 4pz 0.5951 + 4py 0.4208 + 5s 0.0032 + 4d2+ 0.0006 + 4d1+ 0.0007 + 4d0 0.0006 + 4d1- 0.0005 + 4d2- 0.0006 + 5px 0.0028 + 5pz 0.0053 + 5py 0.0040 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009416 0.000000 0.000000 -0.009195 0.000000 0.000000 -0.018611 0.000211 + 2 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018623 0.000006 + 3 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018624 0.000000 + 4 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018624 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9998393333 + E2 (Non-variational): -0.0186236478 + E2 (Variational): -0.0186236478 + Total energy: -2097.0184629811 + Residual norm: 0.0000000001 + Reference weight: 0.99243 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0186236478 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0005 Se2.011 1.85047900 0.05252426 -0.02803212 -0.00147237 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9678 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0262 + 4pz 0.9935 + 4py 0.9946 + 5s 0.0032 + 4d2+ 0.0005 + 4d1+ 0.0005 + 4d0 0.0007 + 4d1- 0.0008 + 4d2- 0.0005 + 5px 0.0009 + 5pz 0.0059 + 5py 0.0048 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009816 0.000000 0.000000 -0.009304 0.000000 0.000000 -0.019120 0.000258 + 2 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000008 + 3 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000000 + 4 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9611227038 + E2 (Non-variational): -0.0191342937 + E2 (Variational): -0.0191342937 + Total energy: -2096.9802569975 + Residual norm: 0.0000000002 + Reference weight: 0.99223 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0191342937 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0004 Se2.010 1.74949003 0.05596881 -0.03152871 -0.00176462 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9628 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9962 + 4pz 0.4271 + 4py 0.6012 + 5s 0.0034 + 4d2+ 0.0007 + 4d1+ 0.0007 + 4d0 0.0006 + 4d1- 0.0007 + 4d2- 0.0007 + 5px 0.0031 + 5pz 0.0013 + 5py 0.0016 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -2097.03130374 + CASPT2 Root 2 Total energy: -2097.01846298 + CASPT2 Root 3 Total energy: -2096.98025700 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.01 + CASPT2 equations 0.01 0.03 + Properties 0.03 0.05 + Gradient/MS coupling 0.00 0.01 + Total time 0.05 0.10 + +******************************************************************************** + MULTI-STATE CASPT2 SECTION +-------------------------------------------------------------------------------- + + Output diagonal energies have been shifted. Add -2097.00000000000 + + Effective Hamiltonian matrix (Symmetric): + + 1 2 3 + 1 -0.03130374 + 2 0.00000000 -0.01846298 + 3 0.00000000 0.00000000 0.01974300 + + Total MS-CASPT2 energies: + MS-CASPT2 Root 1 Total energy: -2097.03130374 + MS-CASPT2 Root 2 Total energy: -2097.01846298 + MS-CASPT2 Root 3 Total energy: -2096.98025700 + + Eigenvectors: + -1.00000000 0.00000000 0.00000000 + 0.00000000 -1.00000000 0.00000000 + 0.00000000 0.00000000 -1.00000000 + + THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR + COMBINATIONS, GIVEN BY THE EIGENVECTORS. + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:2: 1/ 1) 2 uu0 -0.993797 0.987633 + 6 ( 4:2: 2/ 1) 0 uu2 0.111208 0.012367 + + + The CI coefficients for the MIXED state nr. 2 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 2 ( 1:2: 2/ 1) 2 u0u 0.993470 0.986983 + 5 ( 4:2: 1/ 1) 0 u2u 0.114093 0.013017 + + + The CI coefficients for the MIXED state nr. 3 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 3 ( 2:1: 1/ 1) 2 0uu -0.992308 0.984675 + 4 ( 2:1: 1/ 2) 0 2uu 0.123795 0.015325 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 6 2639577 + LCI REAL 34 6 2640688 + LCI REAL 49 6 2640706 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:25:14 2016 /rc=0 --- +*** Warning: real file does not exist: JobIph_S +*** +--- Start Module: rasscf at Fri Oct 7 14:25:16 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:16 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 GE 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 29.173908 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 12 + Number of root(s) required 6 + Root chosen for geometry opt. 6 + CI roots used 1 2 3 4 5 6 + weights 0.167 0.167 0.167 0.167 0.167 0.167 + highest root included in the CI 6 + max. size of the explicit Hamiltonian 12 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-05 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Orbitals from runfile: rasscf orbitals + The MO-coefficients are taken from rasscf orbitals on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + Total energies have been shifted by -2000.00 au + 1 1 4 0 -96.94489213 0.00E+00 0.10E-01* 9 12 2 0.52E-02* 0.00 0.00 SX NO 0.00 + 2 1 3 0 -96.94502453 -0.13E-03* -0.91E-03* 5 12 1 0.20E-02* 0.00 0.00 SX NO 0.00 + 3 1 3 0 -96.94502693 -0.24E-05* -0.36E-03* 5 12 1 -0.14E-02* 0.00 0.00 SX NO 0.00 + 4 1 3 0 -96.94502747 -0.54E-06* -0.16E-03* 6 13 1 0.98E-03* 0.00 0.00 SX NO 0.00 + 5 1 3 0 -96.94502771 -0.23E-06* -0.66E-04* 5 12 1 -0.69E-03* 0.00 0.59 LS YES 0.00 + 6 1 3 0 -96.94502793 -0.23E-06* -0.22E-04* 9 10 1 -0.37E-04* 0.00 1.00 QN YES 0.00 + 7 1 3 0 -96.94502793 -0.13E-08* -0.68E-05* 9 10 1 -0.89E-05* 0.00 1.31 QN YES 0.00 + 8 1 2 0 -96.94502793 -0.78E-10 0.48E-07 6 12 2 0.60E-07 0.00 1.00 QN YES 0.00 + Convergence after 8 iterations + 9 1 2 0 -96.94502793 0.00E+00 0.48E-07 4 11 1 -0.12E-07 0.00 1.00 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -2097.003292 + conf/sym 1 222 Coeff Weight + 1 2 200 0.97792 0.95634 + 4 2 020 -0.12812 0.01641 + 6 2 002 -0.09474 0.00898 + 7 0 220 -0.09301 0.00865 + 9 0 202 -0.09445 0.00892 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -2096.972885 + conf/sym 1 222 Coeff Weight + 2 2 ud0 0.99394 0.98792 + 11 0 ud2 -0.10989 0.01208 + + printout of CI-coefficients larger than 0.05 for root 3 + energy= -2096.959740 + conf/sym 1 222 Coeff Weight + 3 2 u0d -0.99362 0.98728 + 10 0 u2d -0.11277 0.01272 + + printout of CI-coefficients larger than 0.05 for root 4 + energy= -2096.925802 + conf/sym 1 222 Coeff Weight + 1 2 200 -0.07566 0.00572 + 4 2 020 -0.90846 0.82530 + 6 2 002 0.38748 0.15014 + 7 0 220 0.11876 0.01410 + 12 0 022 0.05504 0.00303 + + printout of CI-coefficients larger than 0.05 for root 5 + energy= -2096.920336 + conf/sym 1 222 Coeff Weight + 5 2 0ud -0.99247 0.98499 + 8 0 2ud 0.12251 0.01501 + + printout of CI-coefficients larger than 0.05 for root 6 + energy= -2096.888113 + conf/sym 1 222 Coeff Weight + 1 2 200 0.12223 0.01494 + 4 2 020 0.36483 0.13310 + 6 2 002 0.90278 0.81502 + 7 0 220 -0.05416 0.00293 + 9 0 202 -0.12069 0.01457 + 12 0 022 -0.13943 0.01944 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.963451 + sym 2: 1.947817 0.051534 0.037198 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.975850 + sym 2: 1.000000 1.000000 0.024150 + + Natural orbitals and occupation numbers for root 3 + sym 1: 1.974565 + sym 2: 1.000000 0.025435 1.000000 + + Natural orbitals and occupation numbers for root 4 + sym 1: 1.962330 + sym 2: 0.043059 1.684863 0.309748 + + Natural orbitals and occupation numbers for root 5 + sym 1: 1.969981 + sym 2: 0.030019 1.000000 1.000000 + + Natural orbitals and occupation numbers for root 6 + sym 1: 1.926117 + sym 2: 0.064879 0.310957 1.698047 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 12 + Number of root(s) required 6 + CI roots used 1 2 3 4 5 6 + weights 0.167 0.167 0.167 0.167 0.167 0.167 + highest root included in the CI 6 + Root passed to geometry opt. 6 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -2096.94502793 + RASSCF energy for state 6 -2096.88811336 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.614E-07 + Max non-diagonal density matrix element 0.482E-07 + Maximum BLB matrix element -0.121E-07 + (orbital pair 4, 11 in symmetry 1) + Norm of electronic gradient 0.346E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -2097.00329223 + RASSCF root number 2 Total energy = -2096.97288528 + RASSCF root number 3 Total energy = -2096.95973952 + RASSCF root number 4 Total energy = -2096.92580151 + RASSCF root number 5 Total energy = -2096.92033570 + RASSCF root number 6 Total energy = -2096.88811336 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -411.6940 -54.3387 -8.3124 -2.5104 -2.5100 -2.5093 -2.5076 -2.5075 0.0000 -0.5666 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9620 0.0000 + + 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 2s 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0001 + 3 GE 3s 0.0000 -0.0027 -0.9996 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0282 0.0025 + 4 GE 4s -0.0001 -0.0004 0.0282 -0.0015 0.0000 0.0000 0.0000 0.0006 -0.9994 -0.0183 + 5 GE 5s 0.0000 -0.0001 0.0030 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0182 0.9998 + 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 + 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0003 0.0000 0.0000 0.0000 + 8 GE 3d1- 0.0000 0.0000 -0.0004 -0.7844 0.0000 0.1803 0.0000 0.5934 0.0015 0.0004 + 9 GE 4d1- 0.0000 0.0000 -0.0001 -0.0006 0.0000 0.0001 0.0000 -0.0002 -0.0057 0.0044 + 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4262 0.0000 -0.8518 0.0000 -0.3045 0.0004 0.0001 + 11 GE 4d0 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0001 -0.0017 0.0013 + 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 + 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0003 0.0000 0.0000 0.0000 + 14 GE 3d2+ 0.0000 0.0000 0.0001 0.4506 0.0000 -0.4918 0.0000 0.7451 -0.0002 -0.0001 + 15 GE 4d2+ 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0003 0.0009 -0.0007 + + + + Molecular orbitals for symmetry species 2: au + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -47.4358 -47.4356 -47.4355 -6.1197 -6.1179 -6.1172 0.0000 0.0000 0.0000 -0.3150 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.6810 0.6788 0.6782 0.0000 + + 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0029 0.0000 0.0000 + 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0029 0.0000 0.0000 -0.9994 0.0000 0.0000 + 4 GE 5px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0350 0.0000 0.0000 + 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0020 0.0000 -0.0021 0.0002 + 7 GE 4py 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0021 0.6381 0.0000 0.7681 -0.0517 + 8 GE 5py 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0517 0.0000 0.0148 0.6381 + 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0024 0.0000 0.0018 0.0003 + 11 GE 4pz 0.0000 0.0000 0.0000 -0.0024 0.0000 -0.0018 0.7657 0.0000 -0.6401 -0.0620 + 12 GE 5pz 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0620 0.0000 -0.0123 0.7657 + + + Orbital 11 12 + Energy -0.2635 -0.2445 + Occ. No. 0.0000 0.0000 + + 1 GE 2px 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 + 3 GE 4px 0.0350 0.0000 + 4 GE 5px -0.9994 0.0000 + 5 GE 2py 0.0000 0.0000 + 6 GE 3py 0.0000 0.0001 + 7 GE 4py 0.0000 0.0148 + 8 GE 5py 0.0000 -0.7681 + 9 GE 2pz 0.0000 0.0000 + 10 GE 3pz 0.0000 -0.0001 + 11 GE 4pz 0.0000 -0.0123 + 12 GE 5pz 0.0000 0.6401 + + Von Neumann Entropy (Root 1) = 0.30620 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9628 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0515 + 4pz 1.1573 + 4py 0.8150 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0001 + 5pz 0.0075 + 5py 0.0052 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + + Von Neumann Entropy (Root 2) = 1.09426 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9751 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9988 + 4pz 0.5962 + 4py 0.4214 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0012 + 5pz 0.0038 + 5py 0.0027 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 2 + + Von Neumann Entropy (Root 3) = 1.09831 + + + Mulliken population Analysis for root number: 3 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9739 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0254 + 4pz 0.9960 + 4py 0.9971 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0040 + 5py 0.0029 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 3 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 3 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 3 + + Von Neumann Entropy (Root 4) = 0.77127 + + + Mulliken population Analysis for root number: 4 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9616 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 1.6828 + 4pz 0.1522 + 4py 0.2003 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0021 + 5pz 0.0002 + 5py 0.0002 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 4 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 4 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 4 + + Von Neumann Entropy (Root 5) = 1.11242 + + + Mulliken population Analysis for root number: 5 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9693 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9988 + 4pz 0.4273 + 4py 0.6022 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0012 + 5pz 0.0003 + 5py 0.0003 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 5 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 5 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 5 + + Von Neumann Entropy (Root 6) = 0.83072 + + + Mulliken population Analysis for root number: 6 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 1.9999 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9255 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.3106 + 4pz 0.7337 + 4py 1.0282 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0004 + 5pz 0.0005 + 5py 0.0005 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 6 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 6 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 6 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Natural orbitals for root 3 are written to the RASORB.3 file + Natural orbitals for root 4 are written to the RASORB.4 file + Natural orbitals for root 5 are written to the RASORB.5 file + Natural orbitals for root 6 are written to the RASORB.6 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + Spin density orbitals for root 3 are written to the SPDORB.3 file + Spin density orbitals for root 4 are written to the SPDORB.4 file + Spin density orbitals for root 5 are written to the SPDORB.5 file + Spin density orbitals for root 6 are written to the SPDORB.6 file + +--- Stop Module: rasscf at Fri Oct 7 14:25:17 2016 /rc=0 --- +*** Warning: real file does not exist: JobMix_S +*** +--- Start Module: caspt2 at Fri Oct 7 14:25:19 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:25:19 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 12 + Number of root(s) available 6 + Root passed to geometry opt. 6 + A file JOBMIX will be created. + This is a MULTISTATE CASSCF reference + Number of CI roots used 6 + These are: 1 2 3 4 5 6 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 8 6 + Inactive orbitals 0 0 + Active orbitals 1 3 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 100980 + SIGMA : 104130 + DIADNS: 504 + PRPCTL: 105222 + Available workspace: 262142148 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 438 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.008363 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018716 0.000085 + 2 0.000000 0.000000 -0.008366 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018719 0.000002 + 3 0.000000 0.000000 -0.008366 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018719 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2097.0032922311 + E2 (Non-variational): -0.0187188401 + E2 (Variational): -0.0187188401 + Total energy: -2097.0220110712 + Residual norm: 0.0000000007 + Reference weight: 0.99208 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0187188401 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0004 Se1.012 3.13196104 -0.08275618 0.02626677 -0.00217374 +ATVX 1 Mu1.0005 Se1.013 3.15256112 -0.08095943 0.02553285 -0.00206712 +ATVX 2 Mu2.0004 Se2.011 1.85231371 -0.05382733 0.02865326 -0.00154233 +ATVX 2 Mu2.0005 Se2.012 1.88710016 0.05282055 -0.02762219 -0.00145902 +BVATP 1 Mu1.0001 Se2.010 Se2.010 1.68942078 -0.05117235 0.03023324 -0.00154711 +BVATP 2 Mu2.0001 Se2.010 Se1.010 1.72667055 -0.05247205 0.03042107 -0.00159626 +BVATM 2 Mu2.0001 Se2.010 Se1.010 1.72667055 0.04983854 -0.02891924 -0.00144129 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9570 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0517 + 4pz 1.1526 + 4py 0.8118 + 5s 0.0033 + 4d2+ 0.0004 + 4d1+ 0.0007 + 4d0 0.0009 + 4d1- 0.0004 + 4d2- 0.0005 + 5px 0.0009 + 5pz 0.0116 + 5py 0.0084 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.010040 0.000000 0.000000 -0.009872 0.000000 0.000000 -0.019912 0.000148 + 2 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000004 + 3 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000000 + 4 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9728852760 + E2 (Non-variational): -0.0199213368 + E2 (Variational): -0.0199213368 + Total energy: -2096.9928066128 + Residual norm: 0.0000000000 + Reference weight: 0.99177 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0199213368 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0004 Se1.011 2.91475395 -0.08604910 0.02936689 -0.00252699 +ATVX 1 Mu1.0004 Se1.015 2.92441813 0.07800832 -0.02654875 -0.00207102 +ATVX 2 Mu2.0006 Se2.012 1.88885791 -0.05383309 0.02819402 -0.00151777 +BVATP 1 Mu1.0001 Se2.011 Se2.010 1.72084190 -0.04782846 0.02762514 -0.00132127 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9693 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9957 + 4pz 0.5937 + 4py 0.4197 + 5s 0.0031 + 4d2+ 0.0011 + 4d1+ 0.0004 + 4d0 0.0008 + 4d1- 0.0006 + 4d2- 0.0005 + 5px 0.0037 + 5pz 0.0067 + 5py 0.0049 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.010220 0.000000 0.000000 -0.009903 0.000000 0.000000 -0.020123 0.000160 + 2 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000004 + 3 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000000 + 4 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9597395237 + E2 (Non-variational): -0.0201327237 + E2 (Variational): -0.0201327237 + Total energy: -2096.9798722474 + Residual norm: 0.0000000001 + Reference weight: 0.99166 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0201327237 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0003 Se1.015 2.92705098 -0.09514745 0.03235163 -0.00307817 +ATVX 2 Mu2.0005 Se2.011 1.85318458 -0.05499745 0.02933497 -0.00161335 +BVATP 1 Mu1.0001 Se2.012 Se2.010 1.72706075 -0.04790736 0.02755477 -0.00132008 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9679 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0257 + 4pz 0.9919 + 4py 0.9934 + 5s 0.0031 + 4d2+ 0.0002 + 4d1+ 0.0005 + 4d0 0.0003 + 4d1- 0.0018 + 4d2- 0.0005 + 5px 0.0009 + 5pz 0.0076 + 5py 0.0061 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 4 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 4 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 438 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009645 0.000000 0.000000 -0.010579 0.000000 0.000000 -0.020224 0.000155 + 2 0.000000 0.000000 -0.009650 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000005 + 3 0.000000 0.000000 -0.009651 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000000 + 4 0.000000 0.000000 -0.009651 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9258015139 + E2 (Non-variational): -0.0202316855 + E2 (Variational): -0.0202316855 + Total energy: -2096.9460331994 + Residual norm: 0.0000000002 + Reference weight: 0.99139 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0202316855 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0005 Se1.014 3.01872346 0.10191508 -0.03357852 -0.00342216 +ATVX 2 Mu2.0004 Se2.010 1.71825834 0.05590651 -0.03201769 -0.00179000 +ATVX 2 Mu2.0005 Se2.012 1.81368022 -0.04712621 0.02559905 -0.00120639 +BVATP 1 Mu1.0001 Se2.011 Se2.011 1.66322369 -0.04840536 0.02893503 -0.00140061 +BVATP 2 Mu2.0001 Se2.011 Se1.010 1.69701622 0.05108926 -0.03009569 -0.00153757 +BVATM 2 Mu2.0001 Se2.011 Se1.010 1.69701622 -0.04496111 0.02647748 -0.00119046 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9551 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 1.6762 + 4pz 0.1523 + 4py 0.2001 + 5s 0.0036 + 4d2+ 0.0004 + 4d1+ 0.0012 + 4d0 0.0003 + 4d1- 0.0002 + 4d2- 0.0013 + 5px 0.0071 + 5pz 0.0011 + 5py 0.0012 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 5 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 5 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.010579 0.000000 0.000000 -0.010040 0.000000 0.000000 -0.020619 0.000198 + 2 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000006 + 3 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000000 + 4 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9203357002 + E2 (Non-variational): -0.0206308081 + E2 (Variational): -0.0206308081 + Total energy: -2096.9409665083 + Residual norm: 0.0000000001 + Reference weight: 0.99150 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0206308081 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0004 Se1.015 2.93360712 -0.11993111 0.04067685 -0.00487842 +ATVX 2 Mu2.0004 Se2.010 1.75229585 0.05806370 -0.03267253 -0.00189709 +BVATP 1 Mu1.0001 Se2.012 Se2.011 1.73953460 0.04854613 -0.02765241 -0.00134242 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9630 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9951 + 4pz 0.4265 + 4py 0.6006 + 5s 0.0033 + 4d2+ 0.0013 + 4d1+ 0.0005 + 4d0 0.0007 + 4d1- 0.0007 + 4d2- 0.0004 + 5px 0.0043 + 5pz 0.0016 + 5py 0.0021 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 6 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 6 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 438 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.006357 0.000000 0.000000 -0.012474 0.000000 0.000000 -0.018831 0.000207 + 2 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000006 + 3 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000000 + 4 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.8881133614 + E2 (Non-variational): -0.0188404896 + E2 (Variational): -0.0188404896 + Total energy: -2096.9069538511 + Residual norm: 0.0000000004 + Reference weight: 0.99113 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0188404896 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0004 Se2.010 1.70478761 -0.05486613 0.03166348 -0.00173725 +ATVX 2 Mu2.0005 Se2.011 1.76041803 -0.05032619 0.02824843 -0.00142164 +BVATP 1 Mu1.0001 Se2.012 Se2.012 1.67130770 -0.05459689 0.03243472 -0.00177083 +BVATP 2 Mu2.0001 Se2.012 Se1.010 1.69309364 0.05140905 -0.03031951 -0.00155870 +BVATM 2 Mu2.0001 Se2.012 Se1.010 1.69309364 -0.04422098 0.02604144 -0.00115158 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 1.9999 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9183 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.3096 + 4pz 0.7313 + 4py 1.0244 + 5s 0.0046 + 4d2+ 0.0005 + 4d1+ 0.0004 + 4d0 0.0007 + 4d1- 0.0005 + 4d2- 0.0005 + 5px 0.0022 + 5pz 0.0032 + 5py 0.0040 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -2097.02201107 + CASPT2 Root 2 Total energy: -2096.99280661 + CASPT2 Root 3 Total energy: -2096.97987225 + CASPT2 Root 4 Total energy: -2096.94603320 + CASPT2 Root 5 Total energy: -2096.94096651 + CASPT2 Root 6 Total energy: -2096.90695385 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.01 + CASPT2 equations 0.01 0.02 + Properties 0.03 0.06 + Gradient/MS coupling 0.00 0.00 + Total time 0.05 0.09 + +******************************************************************************** + MULTI-STATE CASPT2 SECTION +-------------------------------------------------------------------------------- + + Output diagonal energies have been shifted. Add -2097.00000000000 + + Effective Hamiltonian matrix (Symmetric): + + 1 2 3 4 5 + 1 -0.02201107 + 2 0.00000000 0.00719339 + 3 0.00000000 0.00000000 0.02012775 + 4 -0.00060434 0.00000000 0.00000000 0.05396680 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.05903349 + 6 0.00121679 0.00000000 0.00000000 -0.00108398 0.00000000 + + 6 + 6 0.09304615 + + Total MS-CASPT2 energies: + MS-CASPT2 Root 1 Total energy: -2097.02202856 + MS-CASPT2 Root 2 Total energy: -2096.99280661 + MS-CASPT2 Root 3 Total energy: -2096.97987225 + MS-CASPT2 Root 4 Total energy: -2096.94605896 + MS-CASPT2 Root 5 Total energy: -2096.94096651 + MS-CASPT2 Root 6 Total energy: -2096.90691060 + + Eigenvectors: + -0.99991444 0.00000000 0.00000000 -0.00750590 0.00000000 + 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -1.00000000 0.00000000 0.00000000 + -0.00780189 0.00000000 0.00000000 0.99958138 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 0.01049950 0.00000000 0.00000000 0.02794165 0.00000000 + 0.01071310 + 0.00000000 + 0.00000000 + -0.02786045 + 0.00000000 + 0.99955441 + + THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR + COMBINATIONS, GIVEN BY THE EIGENVECTORS. + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 200 -0.975967 0.952512 + 4 ( 3:1: 1/ 1) 2 020 0.139023 0.019327 + 6 ( 3:1: 3/ 1) 2 002 0.101186 0.010239 + 7 ( 3:1: 1/ 2) 0 220 0.091506 0.008373 + 9 ( 3:1: 3/ 2) 0 202 0.093498 0.008742 + + + The CI coefficients for the MIXED state nr. 2 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 2 ( 2:2: 1/ 1) 2 ud0 0.993944 0.987925 + 11 ( 5:2: 2/ 1) 0 ud2 -0.109887 0.012075 + + + The CI coefficients for the MIXED state nr. 3 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 3 ( 2:2: 2/ 1) 2 u0d 0.993621 0.987283 + 10 ( 5:2: 1/ 1) 0 u2d 0.112771 0.012717 + + + The CI coefficients for the MIXED state nr. 4 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 200 -0.079551 0.006328 + 4 ( 3:1: 1/ 1) 2 020 -0.896923 0.804471 + 6 ( 3:1: 3/ 1) 2 002 0.413257 0.170781 + 7 ( 3:1: 1/ 2) 0 220 0.117896 0.013900 + 12 ( 6:1: 1/ 1) 0 022 0.050925 0.002593 + + + The CI coefficients for the MIXED state nr. 5 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 5 ( 3:1: 2/ 1) 2 0ud -0.992467 0.984990 + 8 ( 3:1: 2/ 2) 0 2ud 0.122514 0.015010 + + + The CI coefficients for the MIXED state nr. 6 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 200 0.134756 0.018159 + 4 ( 3:1: 1/ 1) 2 020 0.388608 0.151016 + 6 ( 3:1: 3/ 1) 2 002 0.890570 0.793114 + 7 ( 3:1: 1/ 2) 0 220 -0.058445 0.003416 + 9 ( 3:1: 3/ 2) 0 202 -0.120502 0.014521 + 12 ( 6:1: 1/ 1) 0 022 -0.140619 0.019774 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 12 2639623 + LCI REAL 40 12 2639647 + LCI REAL 31 12 2640918 + LCI REAL 33 12 2640942 + LCI REAL 49 12 2640966 + LCI REAL 35 12 2640990 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:25:20 2016 /rc=0 --- +*** +--- Start Module: rassi at Fri Oct 7 14:25:22 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSI with 2000 MB of memory + at 14:25:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ******************************************************************************** + * * + * General data section * + * * + ******************************************************************************** + + Specific data for JOBIPH file JOB001 + ------------------------------------- + + Header from SEWARD: + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 + + CASSCF title (first line only): + Ge + + STATE IRREP: 1 + SPIN MULTIPLICITY: 3 + ACTIVE ELECTRONS: 4 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 6 + Specific data for JOBIPH file JOB002 + ------------------------------------- + + Header from SEWARD: + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:08 2016 + + CASSCF title (first line only): + Ge + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 4 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 12 + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Requested integrals are missing. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Property name, and component:MLTPL 1 1 + This record cannot be found. Some of the requested + properties cannot be computed. Suggested fix: Try + recomputing one-electron integrals with keyword + 'OneOnly', and additional keywords for the + properties needed. + Also missing:MLTPL 1 2 + Also missing:MLTPL 1 3 + Also missing:MLTPL 1 1 + Also missing:MLTPL 1 2 + Also missing:MLTPL 1 3 + Also missing:ANGMOM 1 + Also missing:ANGMOM 2 + Also missing:ANGMOM 3 + + The following data are common to all the states: + ------------------------------------------------ + + NR of irreps: 2 + + Total No./Irrep + Irrep 1 2 + ag au + + INACTIVE 14 8 6 + ACTIVE 4 1 3 + SECONDARY 9 6 3 + BASIS 27 15 12 + ( NOTE: Frozen counts as inactive, deleted as secondary.) + THIS IS A CASSCF WAVE FUNCTION. + THE CI EXPANSION TYPE IS:GENERAL + THE ACTIVE SPACE IS SUBDIVIDED INTO: + RAS1 0 0 0 + RAS2 4 1 3 + RAS3 0 0 0 + + MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR + S, UNLESS ZERO BY SYMMETRY. + (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper + ator) + AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP) + The Hamiltonian is initialized as diagonal with energies from JOBIPH files. + + EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED + + Nr of states: 9 + + State: 1 2 3 4 5 6 7 8 9 + JobIph: 1 1 1 2 2 2 2 2 2 + Root nr: 1 2 3 1 2 3 4 5 6 + + HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: + (Assumed diagonal using JOBIPH energies) + + Diagonal, with energies + -2097.03130374 -2097.01846298 -2096.98025700 -2097.02202856 -2096.99280661 + -2096.97987225 -2096.94605896 -2096.94096651 -2096.90691060 + + OVERLAP MATRIX FOR THE ORIGINAL STATES: + + Diagonal, with elements + 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 + 1.00000000 1.00000000 1.00000000 1.00000000 + + Total energies (spin-free): + RASSI State 1 Total energy: -2097.03130374 + RASSI State 2 Total energy: -2097.01846298 + RASSI State 3 Total energy: -2096.98025700 + RASSI State 4 Total energy: -2097.02202856 + RASSI State 5 Total energy: -2096.99280661 + RASSI State 6 Total energy: -2096.97987225 + RASSI State 7 Total energy: -2096.94605896 + RASSI State 8 Total energy: -2096.94096651 + RASSI State 9 Total energy: -2096.90691060 + + + + **************************************************************************************************** + * * + * Spin-free section * + * * + **************************************************************************************************** + + + + SPIN-FREE ENERGIES: + (Shifted by EVAC (a.u.) = -2000.0) + + SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -97.03130374 0.000000 0.000 + 2 -97.01846298 0.349415 2818.221 + 3 -96.98025700 1.389053 11203.466 + 4 -97.02202856 0.252390 2035.666 + 5 -96.99280661 1.047560 8449.143 + 6 -96.97987225 1.399522 11287.908 + 7 -96.94605896 2.319629 18709.067 + 8 -96.94096651 2.458201 19826.731 + 9 -96.90691060 3.384910 27301.140 + + + + **************************************************************************************************** + * * + * Spin-orbit section * + * * + **************************************************************************************************** + + + Complex SO-Hamiltonian matrix elements over + spin components of spin-free eigenstates (SFS): + (In cm-1. Print threshold:290.000 cm-1) + ---------------------------------------------------------------------- + + I1 S1 MS1 I2 S2 MS2 Real part Imag part Absolute + 4 1.0 -1.0 1 1.0 -1.0 0.000 -328.336 328.336 + 6 1.0 1.0 3 1.0 1.0 0.000 328.336 328.336 + 10 0.0 0.0 4 1.0 -1.0 0.000 -341.860 341.860 + 10 0.0 0.0 6 1.0 1.0 0.000 341.860 341.860 + 11 0.0 0.0 5 1.0 0.0 0.000 -322.182 322.182 + 12 0.0 0.0 2 1.0 0.0 0.000 321.927 321.927 + 13 0.0 0.0 2 1.0 0.0 0.000 331.148 331.148 + 15 0.0 0.0 4 1.0 -1.0 0.000 -404.638 404.638 + 15 0.0 0.0 6 1.0 1.0 0.000 404.638 404.638 + 15 0.0 0.0 7 1.0 -1.0 355.461 0.000 355.461 + 15 0.0 0.0 8 1.0 0.0 0.000 603.238 603.238 + 15 0.0 0.0 9 1.0 1.0 355.461 0.000 355.461 + ---------------------------------------------------------------------- + + Total energies including SO-coupling: + SO-RASSI State 1 Total energy: -2097.03229696 + SO-RASSI State 2 Total energy: -2097.03161609 + SO-RASSI State 3 Total energy: -2097.03143051 + SO-RASSI State 4 Total energy: -2097.02231286 + SO-RASSI State 5 Total energy: -2097.01866861 + SO-RASSI State 6 Total energy: -2097.01822087 + SO-RASSI State 7 Total energy: -2097.01748923 + SO-RASSI State 8 Total energy: -2096.99293277 + SO-RASSI State 9 Total energy: -2096.98174867 + SO-RASSI State 10 Total energy: -2096.98032160 + SO-RASSI State 11 Total energy: -2096.97992521 + SO-RASSI State 12 Total energy: -2096.97825381 + SO-RASSI State 13 Total energy: -2096.94593337 + SO-RASSI State 14 Total energy: -2096.94089627 + SO-RASSI State 15 Total energy: -2096.90666781 + + + Eigenvalues of complex Hamiltonian: + ----------------------------------- + + (Shifted by EVAC (a.u.) = -2000.0) + + Relative EVac(au) Rel lowest level(eV) D:o, cm**(-1) J-value + + 1 -97.03229696 0.000000 0.000 1.0 + 2 -97.03161609 0.018527 149.433 1.0 + 3 -97.03143051 0.023577 190.162 1.0 + 4 -97.02231286 0.271681 2191.255 0.3 + 5 -97.01866861 0.370846 2991.076 1.0 + 6 -97.01822087 0.383030 3089.343 1.0 + 7 -97.01748923 0.402939 3249.919 0.9 + 8 -96.99293277 1.071154 8639.440 0.0 + 9 -96.98174867 1.375489 11094.067 0.7 + 10 -96.98032160 1.414321 11407.271 1.0 + 11 -96.97992521 1.425108 11494.269 1.0 + 12 -96.97825381 1.470589 11861.100 0.6 + 13 -96.94593337 2.350073 18954.615 0.0 + 14 -96.94089627 2.487139 20060.132 0.0 + 15 -96.90666781 3.418543 27572.410 0.0 + + + Weights of the five most important spin-orbit-free states for each spin-orbit s + tate. + + SO State Total energy (au) Spin-free states, spin, and weights + ------------------------------------------------------------------------------- + ------------------------ + 1 -97.032297 1 1.0 0.9154 4 0.0 0.0511 2 1.0 0.0312 3 1.0 0.0014 7 0.0 0.0006 + 2 -97.031616 1 1.0 0.9789 2 1.0 0.0209 8 0.0 0.0003 4 0.0 0.0000 3 1.0 0.0000 + 3 -97.031431 1 1.0 0.9976 6 0.0 0.0013 3 1.0 0.0011 2 1.0 0.0000 4 0.0 0.0000 + 4 -97.022313 4 0.0 0.7867 2 1.0 0.1362 1 1.0 0.0768 7 0.0 0.0002 3 1.0 0.0001 + 5 -97.018669 2 1.0 0.9933 5 0.0 0.0050 3 1.0 0.0017 4 0.0 0.0000 1 1.0 0.0000 + 6 -97.018221 2 1.0 0.9787 1 1.0 0.0207 8 0.0 0.0006 4 0.0 0.0000 3 1.0 0.0000 + 7 -97.017489 2 1.0 0.8298 4 0.0 0.1618 1 1.0 0.0056 3 1.0 0.0021 9 0.0 0.0005 + 8 -96.992933 5 0.0 0.9753 3 1.0 0.0205 2 1.0 0.0041 7 0.0 0.0000 1 1.0 0.0000 + 9 -96.981749 3 1.0 0.5565 6 0.0 0.4435 1 1.0 0.0000 2 1.0 0.0000 5 0.0 0.0000 + 10 -96.980322 3 1.0 0.9926 9 0.0 0.0021 2 1.0 0.0021 7 0.0 0.0014 1 1.0 0.0013 + 11 -96.979925 3 1.0 0.9778 5 0.0 0.0196 2 1.0 0.0026 6 0.0 0.0000 8 0.0 0.0000 + 12 -96.978254 6 0.0 0.5552 3 1.0 0.4424 1 1.0 0.0024 5 0.0 0.0000 2 1.0 0.0000 + 13 -96.945933 7 0.0 0.9976 3 1.0 0.0015 1 1.0 0.0007 2 1.0 0.0002 9 0.0 0.0000 + 14 -96.940896 8 0.0 0.9991 2 1.0 0.0005 1 1.0 0.0004 7 0.0 0.0000 3 1.0 0.0000 + 15 -96.906668 9 0.0 0.9971 3 1.0 0.0023 2 1.0 0.0005 1 1.0 0.0001 7 0.0 0.0000 + ------------------------------------------------------------------------------- + ------------------------ + + + **************************************************************************************************** + * * + * Special properties section * + * * + **************************************************************************************************** + + +Dipole Trans Strengths (SO states) +--- Stop Module: rassi at Fri Oct 7 14:25:22 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:25:23 2016 /rc=0 --- +--- Module auto spent 16 seconds diff --git a/test/examples/test004.input.out b/test/examples/test004.input.out new file mode 100644 index 0000000000000000000000000000000000000000..0246c703b2759080357c6fbfbcde590af0063da6 --- /dev/null +++ b/test/examples/test004.input.out @@ -0,0 +1,1207 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test004.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test004.input.9692 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:25:23 2016 + +++ --------- Input file --------- + + &SEWARD &END + Direct + Title + water, ano-s(dzp) basis set + Symmetry + x y + Basis set + H.ano-s...2s1p. + H1 -0.783975899 0.000000000 -0.184686472 Angstrom + End of basis + Basis set + O.ano-s...3s2p1d. + O 0.0 0.0 .369372944 Angstrom + End of basis + &SCF &END + Title + water, ano-s(dzp) basis set + ITERATIONS + 20, 20 + Occupied + 3 1 1 0 + &SEWARD &END + Direct + Title + water, ano-s(dzp) basis set + Symmetry + x y + Basis set + H.ano-s...2s1p. + H1 -0.783975899 0.000000000 -0.184686472 Angstrom + End of basis + Basis set + O.ano-s...3s2p1d. + O 0.0 0.0 .369372944 Angstrom + End of basis + &SCF &END + Disk + 0 0 + Title + water, ano-s(dzp) basis set + ITERATIONS + 20, 20 + Occupied + 3 1 1 0 + >export MOLCASDISK=15 + &SEWARD &END + Direct + Title + water, ano-s(dzp) basis set + Symmetry + x y + Basis set + H.ano-s...2s1p. + H1 -0.783975899 0.000000000 -0.184686472 Angstrom + End of basis + Basis set + O.ano-s...3s2p1d. + O 0.0 0.0 .369372944 Angstrom + End of basis + &SCF &END + Core + Disk + 111 512 + Title + water, ano-s(dzp) basis set + ITERATIONS + 20, 20 + Occupied + 3 1 1 0 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:25:24 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:25:24 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + + Title: + water, ano-s(dzp) basis set + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.481500 0.000000 -0.349007 -0.783976 0.000000 -0.184686 + 2 H1 1.481500 0.000000 -0.349007 0.783976 0.000000 -0.184686 + 3 O 0.000000 0.000000 0.698014 0.000000 0.000000 0.369373 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.962999 0.000000 + 3 O 1.814137 1.814137 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.567952 0.000000 + 3 O 0.960000 0.960000 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 35.25 + 1 H1 2 H1 3 O 35.25 + 1 H1 3 O 2 H1 109.50 + + + Nuclear Potential Energy 9.15711580 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + +--- Stop Module: seward at Fri Oct 7 14:25:24 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:25:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:25:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + water, ano-s(dzp) basis set + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:24 2016 + + + Title: + water, ano-s(dzp) basis set + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 O 0.00000 0.00000 0.36937 + 3 H1 0.78398 0.00000 -0.18469 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 6 3 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 7 4 2 + Number of basis functions 11 7 4 2 + + Molecular charge 0.000 + + SCF Algorithm: Semi-direct + Max MByte of integrals on disk/process: 2000 + Threshold for saving integrals on disc 0.10E-05 + Prescreening Scheme: Integral*Density value + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + Threshold for contribution to Fock matrix 0.10E-12 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Temporary increase of thresholds... + + 1 -75.87589176 -122.81408365 37.78107609 0.00E+00 0.21E+00* 0.16E+00* 0.42E+01 0.32E+02 NoneDa 0. + 2 -76.03848601 -122.67537626 37.47977444 -0.16E+00* 0.45E-01* 0.34E-01* 0.91E+00 0.78E+00 Damp 0. + 3 -76.04487897 -123.09695088 37.89495611 -0.64E-02* 0.22E-01* 0.34E-01* 0.14E+00 0.19E+00 QNRc2D 0. + 4 -76.04576741 -122.89264348 37.68976027 -0.89E-03* 0.78E-02* 0.39E-02 0.54E-01 0.25E-01 QNRc2D 0. + 5 -76.04592835 -122.91907996 37.71603581 -0.16E-03* 0.29E-02* 0.96E-03 0.16E-01 0.26E-01 QNRc2D 0. + 6 -76.04594102 -122.92525188 37.72219506 -0.13E-04* 0.53E-03* 0.19E-03 0.26E-02 0.12E-02 QNRc2D 0. + 7 -76.04594155 -122.92532528 37.72226793 -0.53E-06* 0.10E-03* 0.40E-04 0.72E-03 0.11E-02 QNRc2D 0. + 8 -76.04594157 -122.92514522 37.72208785 -0.20E-07 0.18E-04* 0.11E-04 0.59E-04 0.30E-04 QNRc2D 0. + 9 -76.04594157 -122.92515918 37.72210181 -0.70E-09 0.36E-05 0.17E-05 0.16E-04 0.83E-05 QNRc2D 0. + + Restore thresholds... + + 10 -76.04594157 -122.92515918 37.72210181 0.20E-12 0.26E-05 0.17E-05 0.13E-09 0.87E-10 QNRc2D 0. + + Convergence after 10 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0459415698 + One-electron energy -122.9251591846 + Two-electron energy 37.7221018150 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 76.1338309767 + Virial theorem 0.9988455933 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000016884 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -20.5573 -1.3532 -0.5815 0.1080 0.4955 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s -0.0009 0.2690 0.3134 0.9797 -0.5697 + 2 H1 2s -0.0002 -0.0553 -0.0536 0.6473 -0.1950 + 3 H1 2px -0.0008 0.0553 0.0475 0.0214 -0.3292 + 4 H1 2pz -0.0006 0.0344 -0.0151 0.0168 -0.1220 + 5 O 1s 1.0003 -0.0341 -0.0318 -0.1090 0.1139 + 6 O 2s 0.0023 0.7393 -0.4475 -0.8898 0.7094 + 7 O 3s 0.0003 -0.0526 -0.0698 -0.3043 0.3345 + 8 O 2pz -0.0013 -0.0699 -0.8136 0.3249 -0.1677 + 9 O 3pz 0.0005 0.0383 0.0056 0.1551 -1.0840 + 10 O 3d0 0.0000 0.0021 0.0223 -0.0046 0.0027 + 11 O 3d2+ 0.0001 0.0078 0.0070 -0.0091 0.0523 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.7348 0.2457 0.5614 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H1 1s -0.5206 -2.8554 -2.7043 + 2 H1 2s 0.0916 -1.8809 -0.8967 + 3 H1 2px -0.0429 -0.0702 -0.2240 + 4 H1 2pz -0.0497 -0.0468 -0.1086 + 5 O 2px 0.6457 -1.1494 -1.3331 + 6 O 3px -0.0834 -0.7125 -1.7466 + 7 O 3d1+ -0.0347 0.0392 0.0095 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.5136 0.5546 + Occ. No. 2.0000 0.0000 + + 1 H1 2py -0.0590 0.0928 + 2 O 2py -0.9614 0.0065 + 3 O 3py -0.0354 -1.0423 + 4 O 3d1- 0.0217 0.0018 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.6851 2.0006 + 2s 0.0417 1.6236 + 2px 0.0392 1.2193 + 2pz 0.0335 1.5816 + 2py 0.0391 1.9154 + 3s 0.0000 -0.0215 + 3px 0.0000 -0.0187 + 3pz 0.0000 -0.0028 + 3py 0.0000 0.0046 + 3d2+ 0.0000 0.0022 + 3d1+ 0.0000 0.0148 + 3d0 0.0000 0.0019 + 3d1- 0.0000 0.0018 + 3d2- 0.0000 0.0000 + Total 0.8386 8.3228 + + N-E 0.1614 -0.3228 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.6564 -8.6872 + + Total 0.3436 -0.6872 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.991 | H1 :x O :E 0.991 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.878 lone pair electrons. + NBO located 3.962 electrons involved in 2 bonds. + The remaining 0.160 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9322 Total= 1.9322 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -4.1726 XY= 0.0000 XZ= 0.0000 YY= -7.9143 + YZ= 0.0000 ZZ= -6.4460 + In traceless form (Debye*Ang) + XX= 3.0075 XY= 0.0000 XZ= 0.0000 YY= -2.6051 + YZ= 0.0000 ZZ= -0.4025 + +--- Stop Module: scf at Fri Oct 7 14:25:26 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:25:27 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:25:27 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + + Title: + water, ano-s(dzp) basis set + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.481500 0.000000 -0.349007 -0.783976 0.000000 -0.184686 + 2 H1 1.481500 0.000000 -0.349007 0.783976 0.000000 -0.184686 + 3 O 0.000000 0.000000 0.698014 0.000000 0.000000 0.369373 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.962999 0.000000 + 3 O 1.814137 1.814137 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.567952 0.000000 + 3 O 0.960000 0.960000 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 35.25 + 1 H1 2 H1 3 O 35.25 + 1 H1 3 O 2 H1 109.50 + + + Nuclear Potential Energy 9.15711580 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + +--- Stop Module: seward at Fri Oct 7 14:25:28 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:25:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:25:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + water, ano-s(dzp) basis set + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:27 2016 + + + Title: + water, ano-s(dzp) basis set + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 O 0.00000 0.00000 0.36937 + 3 H1 0.78398 0.00000 -0.18469 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 6 3 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 7 4 2 + Number of basis functions 11 7 4 2 + + Molecular charge 0.000 + + SCF Algorithm: Direct + Prescreening Scheme: Integral*Density value + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + Threshold for contribution to Fock matrix 0.10E-12 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Temporary increase of thresholds... + + 1 -76.04594157 -122.92515918 37.72210181 0.00E+00 0.34E-05 0.17E-05 0.42E+01 0.32E+02 NoneDa 0. + 2 -76.04594157 -122.92516136 37.72210399 0.29E-10 0.33E-05 0.37E-07 0.12E-04 0.66E-05 Damp 0. + + Restore thresholds... + + 3 -76.04594157 -122.92516127 37.72210390 -0.52E-10 0.11E-05 0.37E-07 0.13E-04 0.68E-05 QNRc2D 0. + + Convergence after 3 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0459415699 + One-electron energy -122.9251612666 + Two-electron energy 37.7221038969 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 76.1338355284 + Virial theorem 0.9988455336 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000000 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -20.5573 -1.3532 -0.5815 0.1080 0.4955 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s -0.0009 0.2690 0.3134 0.9797 -0.5697 + 2 H1 2s -0.0002 -0.0553 -0.0536 0.6473 -0.1950 + 3 H1 2px -0.0008 0.0553 0.0475 0.0214 -0.3292 + 4 H1 2pz -0.0006 0.0344 -0.0151 0.0168 -0.1220 + 5 O 1s 1.0003 -0.0341 -0.0318 -0.1090 0.1139 + 6 O 2s 0.0023 0.7393 -0.4475 -0.8898 0.7094 + 7 O 3s 0.0003 -0.0526 -0.0698 -0.3043 0.3345 + 8 O 2pz -0.0013 -0.0699 -0.8136 0.3249 -0.1677 + 9 O 3pz 0.0005 0.0383 0.0056 0.1551 -1.0840 + 10 O 3d0 0.0000 0.0021 0.0223 -0.0046 0.0027 + 11 O 3d2+ 0.0001 0.0078 0.0070 -0.0091 0.0523 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.7348 0.2457 0.5614 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H1 1s -0.5206 -2.8554 -2.7043 + 2 H1 2s 0.0916 -1.8809 -0.8967 + 3 H1 2px -0.0429 -0.0702 -0.2240 + 4 H1 2pz -0.0497 -0.0468 -0.1086 + 5 O 2px 0.6457 -1.1494 -1.3331 + 6 O 3px -0.0834 -0.7125 -1.7466 + 7 O 3d1+ -0.0347 0.0392 0.0095 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.5136 0.5546 + Occ. No. 2.0000 0.0000 + + 1 H1 2py -0.0590 0.0928 + 2 O 2py -0.9614 0.0065 + 3 O 3py -0.0354 -1.0423 + 4 O 3d1- 0.0217 0.0018 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.6851 2.0006 + 2s 0.0417 1.6236 + 2px 0.0392 1.2193 + 2pz 0.0335 1.5816 + 2py 0.0391 1.9154 + 3s 0.0000 -0.0215 + 3px 0.0000 -0.0187 + 3pz 0.0000 -0.0028 + 3py 0.0000 0.0046 + 3d2+ 0.0000 0.0022 + 3d1+ 0.0000 0.0148 + 3d0 0.0000 0.0019 + 3d1- 0.0000 0.0018 + 3d2- 0.0000 0.0000 + Total 0.8386 8.3228 + + N-E 0.1614 -0.3228 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.6564 -8.6872 + + Total 0.3436 -0.6872 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.991 | H1 :x O :E 0.991 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.878 lone pair electrons. + NBO located 3.962 electrons involved in 2 bonds. + The remaining 0.160 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9322 Total= 1.9322 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -4.1726 XY= 0.0000 XZ= 0.0000 YY= -7.9143 + YZ= 0.0000 ZZ= -6.4460 + In traceless form (Debye*Ang) + XX= 3.0075 XY= 0.0000 XZ= 0.0000 YY= -2.6051 + YZ= 0.0000 ZZ= -0.4025 + +--- Stop Module: scf at Fri Oct 7 14:25:30 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:25:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:25:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + + Title: + water, ano-s(dzp) basis set + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.481500 0.000000 -0.349007 -0.783976 0.000000 -0.184686 + 2 H1 1.481500 0.000000 -0.349007 0.783976 0.000000 -0.184686 + 3 O 0.000000 0.000000 0.698014 0.000000 0.000000 0.369373 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.962999 0.000000 + 3 O 1.814137 1.814137 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.567952 0.000000 + 3 O 0.960000 0.960000 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 35.25 + 1 H1 2 H1 3 O 35.25 + 1 H1 3 O 2 H1 109.50 + + + Nuclear Potential Energy 9.15711580 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + +--- Stop Module: seward at Fri Oct 7 14:25:31 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:25:32 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:25:32 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + water, ano-s(dzp) basis set + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:31 2016 + + + Title: + water, ano-s(dzp) basis set + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 O 0.00000 0.00000 0.36937 + 3 H1 0.78398 0.00000 -0.18469 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 6 3 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 7 4 2 + Number of basis functions 11 7 4 2 + + Molecular charge 0.000 + + SCF Algorithm: Semi-direct + Max MByte of integrals on disk/process: 111 + Threshold for saving integrals on disc 0.10E-05 + Prescreening Scheme: Integral*Density value + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + Threshold for contribution to Fock matrix 0.10E-12 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Temporary increase of thresholds... + + 1 -70.15576771 -134.15979800 54.84691449 0.00E+00 0.64E+00* 0.96E+00* 0.83E+01 0.37E+02 NoneDa 0. + 2 -70.97189979 -102.48856485 22.35954926 -0.82E+00* 0.27E+00* 0.38E+00* 0.93E+01 0.18E+02 Damp 0. + 3 -75.83520480 -125.98641381 40.99409321 -0.49E+01* 0.39E+00* 0.20E+00* 0.40E+01 0.26E+02 Damp 0. + 4 -75.94695638 -120.49987174 35.39579956 -0.11E+00* 0.15E+00* 0.13E+00* 0.11E+01 0.15E+01 Damp 0. + 5 -76.03805346 -123.55498715 38.35981790 -0.91E-01* 0.78E-01* 0.42E-01* 0.21E+00 0.28E+00 Damp 0. + 6 -76.04248730 -122.48400633 37.28440323 -0.44E-02* 0.48E-01* 0.42E-01* 0.32E-01 0.21E-01 QNRc2D 0. + 7 -76.04590535 -122.92833934 37.72531820 -0.34E-02* 0.30E-02* 0.22E-02 0.77E-02 0.59E-02 QNRc2D 0. + 8 -76.04593486 -122.92556399 37.72251333 -0.30E-04* 0.23E-02* 0.10E-02 0.41E-02 0.26E-02 QNRc2D 0. + 9 -76.04594154 -122.92512971 37.72207237 -0.67E-05* 0.16E-03* 0.61E-04 0.13E-02 0.39E-02 QNRc2D 0. + 10 -76.04594157 -122.92518170 37.72212433 -0.32E-07 0.18E-04* 0.71E-05 0.20E-03 0.14E-03 QNRc2D 0. + 11 -76.04594157 -122.92515603 37.72209866 -0.51E-09 0.25E-05 0.14E-05 0.21E-04 0.64E-05 QNRc2D 0. + + Restore thresholds... + + 12 -76.04594157 -122.92515603 37.72209866 -0.20E-11 0.18E-05 0.14E-05 0.48E-10 0.14E-10 QNRc2D 0. + + Convergence after 12 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0459415699 + One-electron energy -122.9251560277 + Two-electron energy 37.7220986580 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 76.1338349457 + Virial theorem 0.9988455412 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000014169 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -20.5573 -1.3532 -0.5815 0.1080 0.4955 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s -0.0009 0.2690 -0.3134 -0.9797 0.5697 + 2 H1 2s -0.0002 -0.0553 0.0536 -0.6473 0.1950 + 3 H1 2px -0.0008 0.0553 -0.0475 -0.0214 0.3292 + 4 H1 2pz -0.0006 0.0344 0.0151 -0.0168 0.1220 + 5 O 1s 1.0003 -0.0341 0.0318 0.1090 -0.1139 + 6 O 2s 0.0023 0.7393 0.4475 0.8898 -0.7094 + 7 O 3s 0.0003 -0.0526 0.0697 0.3043 -0.3345 + 8 O 2pz -0.0013 -0.0699 0.8136 -0.3249 0.1677 + 9 O 3pz 0.0005 0.0383 -0.0056 -0.1551 1.0840 + 10 O 3d0 0.0000 0.0021 -0.0223 0.0046 -0.0027 + 11 O 3d2+ 0.0001 0.0078 -0.0070 0.0091 -0.0523 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.7348 0.2457 0.5614 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H1 1s 0.5206 -2.8554 -2.7043 + 2 H1 2s -0.0916 -1.8809 -0.8967 + 3 H1 2px 0.0429 -0.0702 -0.2240 + 4 H1 2pz 0.0497 -0.0468 -0.1086 + 5 O 2px -0.6457 -1.1494 -1.3331 + 6 O 3px 0.0834 -0.7125 -1.7466 + 7 O 3d1+ 0.0347 0.0392 0.0095 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.5136 0.5546 + Occ. No. 2.0000 0.0000 + + 1 H1 2py -0.0590 0.0928 + 2 O 2py -0.9614 0.0065 + 3 O 3py -0.0354 -1.0423 + 4 O 3d1- 0.0217 0.0018 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.6851 2.0006 + 2s 0.0417 1.6236 + 2px 0.0392 1.2193 + 2pz 0.0335 1.5816 + 2py 0.0391 1.9154 + 3s 0.0000 -0.0215 + 3px 0.0000 -0.0187 + 3pz 0.0000 -0.0028 + 3py 0.0000 0.0046 + 3d2+ 0.0000 0.0022 + 3d1+ 0.0000 0.0148 + 3d0 0.0000 0.0019 + 3d1- 0.0000 0.0018 + 3d2- 0.0000 0.0000 + Total 0.8386 8.3227 + + N-E 0.1614 -0.3227 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.6564 -8.6872 + + Total 0.3436 -0.6872 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.991 | H1 :x O :E 0.991 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.878 lone pair electrons. + NBO located 3.962 electrons involved in 2 bonds. + The remaining 0.160 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9322 Total= 1.9322 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -4.1726 XY= 0.0000 XZ= 0.0000 YY= -7.9143 + YZ= 0.0000 ZZ= -6.4460 + In traceless form (Debye*Ang) + XX= 3.0075 XY= 0.0000 XZ= 0.0000 YY= -2.6050 + YZ= 0.0000 ZZ= -0.4025 + +--- Stop Module: scf at Fri Oct 7 14:25:33 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:25:33 2016 /rc=0 --- +--- Module auto spent 10 seconds diff --git a/test/examples/test005.input.out b/test/examples/test005.input.out new file mode 100644 index 0000000000000000000000000000000000000000..ef7ef0efcbeb51f3ca0560fe8141c05ef4de0e03 --- /dev/null +++ b/test/examples/test005.input.out @@ -0,0 +1,1782 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test005.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test005.input.11460 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:25:34 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Symmetry + x y + Basis set + H.ANO-L-MB + H1 -0.83485 0.00000 -0.54410 angstrom + End of basis + Basis set + O.ANO-L-MB + O 0.00000 0.00000 0.14286 angstrom + End of basis + >>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< + &SCF &END + Title + Water + OCCUPIED + 3 1 1 0 + >>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< + >> LINK $Project.ScfOrb INPORB + &RASSCF &END + Title + water + NACTEL + 8 0 0 + Inactive + 1 0 0 0 + Ras2 + 3 2 1 0 + Symmetry + 1 + Spin + 1 + ITER + 100 100 + LUMORB + &CASPT2 &End + MaxIterations + 20 + IPEA + 0.0 + &Alaska &End + &SLAPAF &END + Iterations + 10 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:25:34 2016 +--- Start Module: seward at Fri Oct 7 14:25:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:25:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-L...1S. + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 1 X + Basis set label:O.ANO-L...2S1P. + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 2 X + p 9 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.577638 0.000000 -1.028200 -0.834850 0.000000 -0.544100 + 2 H1 1.577638 0.000000 -1.028200 0.834850 0.000000 -0.544100 + 3 O 0.000000 0.000000 0.269966 0.000000 0.000000 0.142860 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 3.155276 0.000000 + 3 O 2.043080 2.043080 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.669700 0.000000 + 3 O 1.081151 1.081151 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 3 O 2 H1 101.10 + + + Nuclear Potential Energy 8.14824213 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 4 2 1 0 + +--- Stop Module: seward at Fri Oct 7 14:25:35 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:25:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:25:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:34 2016 + + + Title: + Water + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.83485 0.00000 -0.54410 + 2 O 0.00000 0.00000 0.14286 + 3 H1 0.83485 0.00000 -0.54410 + -------------------------------------------- + Nuclear repulsion energy = 8.148242 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 1 1 0 0 + Deleted orbitals 0 0 0 0 + Total number of orbitals 4 2 1 0 + Number of basis functions 4 2 1 0 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.90145675 -121.38275643 37.33305755 0.00E+00 0.19E+00* 0.10E+00* 0.43E+01 0.20E+02 NoneDa 0. + 2 -75.94496080 -120.95593552 36.86273258 -0.44E-01* 0.50E-01* 0.41E-01* 0.56E+00 0.29E+00 Damp 0. + 3 -75.94804314 -121.01558875 36.91930348 -0.31E-02* 0.83E-02* 0.41E-01* 0.74E-01 0.87E-01 QNRc2D 0. + 4 -75.94828282 -121.00532321 36.90879827 -0.24E-03* 0.35E-02* 0.28E-02* 0.73E-02 0.57E-02 QNRc2D 0. + 5 -75.94830662 -121.00803599 36.91148724 -0.24E-04* 0.59E-03* 0.30E-03* 0.24E-02 0.22E-02 QNRc2D 0. + 6 -75.94830723 -121.00698458 36.91043522 -0.61E-06* 0.23E-03* 0.12E-03 0.15E-03 0.22E-04 QNRc2D 0. + 7 -75.94830729 -121.00754025 36.91099083 -0.57E-07* 0.86E-06 0.59E-06 0.47E-05 0.32E-05 QNRc2D 0. + 8 -75.94830729 -121.00753770 36.91098828 -0.12E-11 0.22E-06 0.12E-06 0.26E-07 0.26E-07 QNRc2D 0. + + Convergence after 8 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -75.9483072866 + One-electron energy -121.0075376964 + Two-electron energy 36.9109882792 + Nuclear repulsion energy 8.1482421305 + Kinetic energy (interpolated) 76.0949377667 + Virial theorem 0.9980730587 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000001185 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -20.5402 -1.3142 -0.5650 0.3286 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0006 -0.1693 -0.3387 1.0831 + 2 O 1s 1.0000 0.0124 0.0242 -0.0734 + 3 O 2s 0.0010 -0.8691 0.4221 -0.7511 + 4 O 2pz -0.0015 0.1147 0.8071 0.7156 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy -0.6467 0.4601 + Occ. No. 2.0000 0.0000 + + 1 H1 1s -0.5594 -1.2613 + 2 O 2px 0.6651 -0.9670 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 + Energy -0.5267 + Occ. No. 2.0000 + + 1 O 2py 1.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.6842 2.0001 + 2s 0.0000 1.8720 + 2px 0.0000 1.2159 + 2pz 0.0000 1.5437 + 2py 0.0000 2.0000 + Total 0.6842 8.6317 + + N-E 0.3158 -0.6317 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.7508 -8.4985 + + Total 0.2492 -0.4985 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 1.000 | H1 :x O :E 1.000 + ------------------------------------------------------------------------------------- + NBO located 6.000 core electrons. + NBO located 4.000 electrons involved in 2 bonds. + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.1522 Total= 2.1522 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0660 + XX= -5.4948 XY= 0.0000 XZ= 0.0000 YY= -8.1192 + YZ= 0.0000 ZZ= -6.5687 + In traceless form (Debye*Ang) + XX= 1.8491 XY= 0.0000 XZ= 0.0000 YY= -2.0874 + YZ= 0.0000 ZZ= 0.2383 +--- Stop Module: scf at Fri Oct 7 14:25:36 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 14:25:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:34 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.83485 0.00000 -0.54410 + 2 O 0.00000 0.00000 0.14286 + 3 H1 0.83485 0.00000 -0.54410 + -------------------------------------------- + Nuclear repulsion energy = 8.148242 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 0 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 4 2 1 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 37 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 4 1 -76.00785773 0.00E+00 -0.20E-01 1 4 1 -0.18E-02* 0.00 0.00 SX NO 0.00 + 2 1 4 1 -76.00788665 -0.29E-04* -0.19E-02 1 4 1 -0.21E-03* 0.00 0.00 SX NO 0.00 + 3 1 4 1 -76.00788691 -0.26E-06* -0.20E-03 1 4 1 -0.22E-04 0.00 0.00 SX NO 0.00 + 4 1 3 1 -76.00788691 -0.28E-08 0.21E-04 1 4 1 -0.24E-05 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 3 1 -76.00788691 -0.31E-10 0.21E-04 1 2 1 -0.12E-06 0.00 0.00 SX NO 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007887 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 -0.05292 0.00280 + 6 220 20 2 0.98079 0.96196 + 8 220 02 2 -0.09582 0.00918 + 11 2ud ud 2 0.09111 0.00830 + 18 202 20 2 -0.08466 0.00717 + 29 2uu dd 2 -0.08350 0.00697 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.997835 1.966676 0.037643 + sym 2: 1.959924 0.039286 + sym 3: 1.998636 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 0 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 4 2 1 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.00788691 + RASSCF energy for state 1 -76.00788691 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.234E-04 + Max non-diagonal density matrix element 0.211E-04 + Maximum BLB matrix element -0.116E-06 + (orbital pair 1, 2 in symmetry 1) + Norm of electronic gradient 0.127E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.00788691 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -20.5467 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9978 1.9667 0.0376 + + 1 H1 1s 0.0002 0.0282 -0.3917 1.0780 + 2 O 1s 0.9997 -0.0274 0.0279 -0.0731 + 3 O 2s -0.0240 -0.9701 -0.0509 -0.7438 + 4 O 2pz -0.0089 -0.2913 0.7500 0.7275 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9599 0.0393 + + 1 H1 1s -0.5635 -1.2595 + 2 O 2px 0.6619 -0.9691 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9986 + + 1 O 2py 1.0000 + + Von Neumann Entropy (Root 1) = 0.27425 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7097 2.0001 + 2s 0.0000 1.8792 + 2px 0.0000 1.1998 + 2pz 0.0000 1.5028 + 2py 0.0000 1.9986 + Total 0.7097 8.5806 + + N-E 0.2903 -0.5806 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9742 Total= 1.9742 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0660 + XX= -5.7008 XY= 0.0000 XZ= 0.0000 YY= -8.1335 + YZ= 0.0000 ZZ= -6.6820 + In traceless form (Debye*Ang) + XX= 1.7070 XY= 0.0000 XZ= 0.0000 YY= -1.9421 + YZ= 0.0000 ZZ= 0.2351 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.7728 -8.4544 + + Total 0.2272 -0.4544 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.982 | H1 :x O :E 0.982 + ------------------------------------------------------------------------------------- + NBO located 3.999 core electrons. + NBO located 1.999 lone pair electrons. + NBO located 3.927 electrons involved in 2 bonds. + The remaining 0.075 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:25:37 2016 /rc=0 --- +--- Start Module: caspt2 at Fri Oct 7 14:25:38 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:25:38 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 6 + Number of secondary orbitals 0 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 37 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 0 0 0 0 + Active orbitals 3 2 1 0 + Secondary orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 4 2 1 0 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 103030 + MKRHS : 100018 + SIGMA : 108016 + DIADNS: 0 + PRPCTL: 108075 + Available workspace: 262139542 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 0 + After reduction: 0 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -76.0078869081 + E2 (Non-variational): 0.0000000000 + E2 (Variational): 0.0000000000 + Total energy: -76.0078869081 + Residual norm: 0.0000000000 + Reference weight: 1.00000 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: 0.0000000000 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7097 2.0001 + 2s 0.0000 1.8792 + 2px 0.0000 1.1998 + 2pz 0.0000 1.5028 + 2py 0.0000 1.9986 + Total 0.7097 8.5806 + + N-E 0.2903 -0.5806 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9742 Total= 1.9742 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0660 + XX= -5.7008 XY= 0.0000 XZ= 0.0000 YY= -8.1335 + YZ= 0.0000 ZZ= -6.6820 + In traceless form (Debye*Ang) + XX= 1.7070 XY= 0.0000 XZ= 0.0000 YY= -1.9421 + YZ= 0.0000 ZZ= 0.2351 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -76.00788691 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.00 0.01 + CASPT2 equations 0.00 0.01 + Properties 0.06 0.08 + Gradient/MS coupling 0.00 0.00 + Total time 0.06 0.10 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 4 ( 1:1: 4/ 1) 222 00 2 -0.052919 0.002800 + 6 ( 3:1: 2/ 1) 220 20 2 0.980794 0.961958 + 8 ( 3:1: 4/ 1) 220 02 2 -0.095815 0.009181 + 11 ( 3:1: 3/ 2) 2ud ud 2 0.091107 0.008301 + 18 ( 3:1: 2/ 4) 202 20 2 -0.084659 0.007167 + 29 ( 4:1: 1/ 1) 2uu dd 2 -0.083501 0.006972 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2643709 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:25:38 2016 /rc=0 --- +--- Start Module: alaska at Fri Oct 7 14:25:39 2016 +--- Stop Module: alaska at Fri Oct 7 14:25:39 2016 /rc= _INVOKED_OTHER_MODULE_ --- +--- Start Module: numerical_gradient at Fri Oct 7 14:25:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module NUMERICAL_GRADIENT with 2000 MB of memory + at 14:25:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Root to use: 1 + Effective number of displacements are 6 + + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007858 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 0.05234 0.00274 + 6 220 20 2 -0.98107 0.96249 + 8 220 02 2 0.09536 0.00909 + 11 2ud ud 2 -0.09062 0.00821 + 18 202 20 2 0.08396 0.00705 + 29 2uu dd 2 0.08263 0.00683 + * Points # 1 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007858 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 -0.05351 0.00286 + 6 220 20 2 0.98052 0.96141 + 8 220 02 2 -0.09627 0.00927 + 11 2ud ud 2 0.09160 0.00839 + 18 202 20 2 -0.08537 0.00729 + 29 2uu dd 2 -0.08438 0.00712 + * Points # 2 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007870 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 0.05278 0.00279 + 6 220 20 2 -0.98107 0.96250 + 8 220 02 2 0.09512 0.00905 + 11 2ud ud 2 -0.09038 0.00817 + 18 202 20 2 0.08409 0.00707 + 29 2uu dd 2 0.08277 0.00685 + * Points # 3 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007870 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 -0.05306 0.00282 + 6 220 20 2 0.98051 0.96140 + 8 220 02 2 -0.09651 0.00931 + 11 2ud ud 2 0.09184 0.00844 + 18 202 20 2 -0.08523 0.00726 + 29 2uu dd 2 -0.08424 0.00710 + * Points # 4 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007870 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 -0.05306 0.00282 + 6 220 20 2 0.98051 0.96140 + 8 220 02 2 -0.09651 0.00931 + 11 2ud ud 2 0.09184 0.00844 + 18 202 20 2 -0.08523 0.00726 + 29 2uu dd 2 -0.08424 0.00710 + * Points # 5 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007870 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 0.05278 0.00279 + 6 220 20 2 -0.98107 0.96250 + 8 220 02 2 0.09512 0.00905 + 11 2ud ud 2 -0.09038 0.00817 + 18 202 20 2 0.08409 0.00707 + 29 2uu dd 2 0.08277 0.00685 + * Points # 6 done. + gradient set to Zero + gradient set to Zero + gradient set to Zero + + Numerical gradient + --------------------------------------------- + X Y Z + --------------------------------------------- + H1 0.000001 0.000000 -0.000001 + O 0.000000 0.000000 0.000002 + --------------------------------------------- +--- Stop Module: numerical_gradient at Fri Oct 7 14:25:43 2016 /rc=0 --- +--- Start Module: slapaf at Fri Oct 7 14:25:44 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:25:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 10 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.00788691 0.00000000 0.000003 0.000003 nrc002 0.000022 nrc002 -76.00788691 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1505E-04 0.1200E-02 Yes + 0.2686E-05 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1638E-04 0.1800E-02 Yes + 0.2697E-05 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 1 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + H1 -1.577653 0.000000 -1.028194 + O 0.000000 0.000000 0.269954 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + H1 -0.834858 0.000000 -0.544097 + O 0.000000 0.000000 0.142854 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 3.155306 0.000000 + 3 O 2.043081 2.043081 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.669716 0.000000 + 3 O 1.081152 1.081152 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 3 O 2 H1 101.10 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0000 + +--- Stop Module: slapaf at Fri Oct 7 14:25:44 2016 /rc= _INVOKED_OTHER_MODULE_ --- +--- Start Module: last_energy at Fri Oct 7 14:25:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:25:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:25:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-L...1S. + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 1 X + Basis set label:O.ANO-L...2S1P. + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 2 X + p 9 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.577653 0.000000 -1.028194 -0.834858 0.000000 -0.544097 + 2 H1 1.577653 0.000000 -1.028194 0.834858 0.000000 -0.544097 + 3 O 0.000000 0.000000 0.269954 0.000000 0.000000 0.142854 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 3.155306 0.000000 + 3 O 2.043081 2.043081 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.669716 0.000000 + 3 O 1.081152 1.081152 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 3 O 2 H1 101.10 + + + Nuclear Potential Energy 8.14823756 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 4 2 1 0 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:46 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.83486 0.00000 -0.54410 + 2 O 0.00000 0.00000 0.14285 + 3 H1 0.83486 0.00000 -0.54410 + -------------------------------------------- + Nuclear repulsion energy = 8.148238 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 0 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 4 2 1 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 37 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + File JOBOLD not found -- use JOBIPH. + The MO-coefficients are taken from the file JOBIPH + Title:water + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 2 1 -76.00788691 0.00E+00 0.23E-05 1 4 1 0.17E-05 0.00 0.00 SX NO 0.00 + 2 1 2 1 -76.00788691 -0.38E-12 -0.24E-06 1 4 1 0.79E-07 0.00 0.00 SX NO 0.00 + 3 1 1 1 -76.00788691 -0.14E-13 0.00E+00 1 4 1 0.44E-08 0.00 0.00 SX NO 0.00 + 4 1 1 1 -76.00788691 0.00E+00 0.00E+00 1 4 1 0.44E-08 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 1 1 -76.00788691 0.00E+00 0.00E+00 1 4 1 0.44E-08 0.00 0.00 SX NO 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.007887 + conf/sym 111 22 3 Coeff Weight + 4 222 00 2 -0.05292 0.00280 + 6 220 20 2 0.98079 0.96196 + 8 220 02 2 -0.09581 0.00918 + 11 2ud ud 2 0.09111 0.00830 + 18 202 20 2 -0.08466 0.00717 + 29 2uu dd 2 -0.08350 0.00697 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.997835 1.966676 0.037643 + sym 2: 1.959924 0.039286 + sym 3: 1.998636 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 0 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 4 2 1 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.00788691 + RASSCF energy for state 1 -76.00788691 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.000E+00 + Max non-diagonal density matrix element 0.000E+00 + Maximum BLB matrix element 0.436E-08 + (orbital pair 1, 4 in symmetry 1) + Norm of electronic gradient 0.467E-08 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.00788691 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -20.5467 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9978 1.9667 0.0376 + + 1 H1 1s 0.0002 0.0282 -0.3917 1.0781 + 2 O 1s 0.9997 -0.0274 0.0279 -0.0731 + 3 O 2s -0.0240 -0.9701 -0.0509 -0.7438 + 4 O 2pz -0.0089 -0.2913 0.7500 0.7274 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9599 0.0393 + + 1 H1 1s -0.5635 -1.2595 + 2 O 2px 0.6619 -0.9691 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9986 + + 1 O 2py 1.0000 + + Von Neumann Entropy (Root 1) = 0.27424 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7097 2.0001 + 2s 0.0000 1.8792 + 2px 0.0000 1.1998 + 2pz 0.0000 1.5028 + 2py 0.0000 1.9986 + Total 0.7097 8.5806 + + N-E 0.2903 -0.5806 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9742 Total= 1.9742 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0660 + XX= -5.7007 XY= 0.0000 XZ= 0.0000 YY= -8.1335 + YZ= 0.0000 ZZ= -6.6821 + In traceless form (Debye*Ang) + XX= 1.7070 XY= 0.0000 XZ= 0.0000 YY= -1.9421 + YZ= 0.0000 ZZ= 0.2351 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.7728 -8.4544 + + Total 0.2272 -0.4544 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.982 | H1 :x O :E 0.982 + ------------------------------------------------------------------------------------- + NBO located 3.999 core electrons. + NBO located 1.999 lone pair electrons. + NBO located 3.927 electrons involved in 2 bonds. + The remaining 0.075 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:25:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 6 + Number of secondary orbitals 0 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 37 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 0 0 0 0 + Active orbitals 3 2 1 0 + Secondary orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 4 2 1 0 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 103030 + MKRHS : 100018 + SIGMA : 108016 + DIADNS: 0 + PRPCTL: 108075 + Available workspace: 262139529 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 0 + After reduction: 0 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -76.0078869079 + E2 (Non-variational): 0.0000000000 + E2 (Variational): 0.0000000000 + Total energy: -76.0078869079 + Residual norm: 0.0000000000 + Reference weight: 1.00000 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: 0.0000000000 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7097 2.0001 + 2s 0.0000 1.8792 + 2px 0.0000 1.1998 + 2pz 0.0000 1.5028 + 2py 0.0000 1.9986 + Total 0.7097 8.5806 + + N-E 0.2903 -0.5806 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9742 Total= 1.9742 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0660 + XX= -5.7007 XY= 0.0000 XZ= 0.0000 YY= -8.1335 + YZ= 0.0000 ZZ= -6.6821 + In traceless form (Debye*Ang) + XX= 1.7070 XY= 0.0000 XZ= 0.0000 YY= -1.9421 + YZ= 0.0000 ZZ= 0.2351 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -76.00788691 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.01 + CASPT2 equations 0.00 0.01 + Properties 0.05 0.08 + Gradient/MS coupling 0.00 0.00 + Total time 0.06 0.10 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 4 ( 1:1: 4/ 1) 222 00 2 -0.052919 0.002800 + 6 ( 3:1: 2/ 1) 220 20 2 0.980795 0.961958 + 8 ( 3:1: 4/ 1) 220 02 2 -0.095815 0.009180 + 11 ( 3:1: 3/ 2) 2ud ud 2 0.091107 0.008300 + 18 ( 3:1: 2/ 4) 202 20 2 -0.084659 0.007167 + 29 ( 4:1: 1/ 1) 2uu dd 2 -0.083501 0.006972 + +--- Stop Module: last_energy at Fri Oct 7 14:25:47 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:25:48 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:25:48 2016 /rc=0 --- diff --git a/test/examples/test006.input.out b/test/examples/test006.input.out new file mode 100644 index 0000000000000000000000000000000000000000..ae52c7db7efe52b45c91565279e68977a729be1b --- /dev/null +++ b/test/examples/test006.input.out @@ -0,0 +1,2602 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test006.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test006.input.5636 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:25:48 2016 + +++ --------- Input file --------- + + &SEWARD &END + symmetry + x y z + basis set + h.ano-l...3s2p. + H 0.000000 0.000000 0.661404096 + end of basis + &SCF &END + title + h2 molecule + occupied + 1 0 0 0 0 0 0 0 + >>LINK $Project.ScfOrb INPORB + &RASSCF &END + ras2 + 1 0 0 0 1 0 0 0 + charge + 0 + lumorb + &RASSCF &END + ras2 + 1 0 0 0 1 0 0 0 + nactel + 2 0 0 + lumorb + vb + endvb + &CASVB &END + &RASSCF &END + ras2 + 1 1 1 0 1 0 0 0 + nactel + 2 0 0 + lumorb + &RASSCF &END + ras2 + 1 1 1 0 1 0 0 0 + nactel + 2 0 0 + lumorb + vb + con + 1 4 + con + 2 2 + con + 3 3 + symelm + x + irreps + 2 4 6 8 + symelm + -x + irreps + 1 3 5 7 + symelm + y + irreps + 3 4 7 8 + symelm + -y + coeffs + 1 2 5 6 + symelm + z + irreps + 5 6 7 8 + orbrel + 1 1 x + orbrel + 1 1 y + orbrel + 2 2 -x + orbrel + 3 3 -y + orbrel + 4 1 z + endvb + &CASVB &END + con + 1 4 + con + 2 2 + con + 3 3 + symelm + x + irreps + 2 4 6 8 + symelm + -x + irreps + 1 3 5 7 + symelm + y + irreps + 3 4 7 8 + symelm + -y + coeffs + 1 2 5 6 + symelm + z + irreps + 5 6 7 8 + orbrel + 1 1 x + orbrel + 1 1 y + orbrel + 2 2 -x + orbrel + 3 3 -y + orbrel + 4 1 z + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:25:48 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:25:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-L...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H 0.000000 0.000000 0.661404 0.000000 0.000000 0.350000 + 2 H 0.000000 0.000000 -0.661404 0.000000 0.000000 -0.350000 + + + Nuclear Potential Energy 0.75596750 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 5 2 2 0 5 2 2 0 + +--- Stop Module: seward at Fri Oct 7 14:25:49 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:25:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:25:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:49 2016 + + + Title: + h2 molecule + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.00000 0.35000 + 2 H 0.00000 0.00000 -0.35000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 1 0 0 0 0 0 0 0 + Secondary orbitals 4 2 2 0 5 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 5 2 2 0 5 2 2 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -1.11520781 -2.48405604 0.61288073 0.00E+00 0.96E-01* 0.82E-01* 0.12E+01 0.43E+01 NoneDa 0. + 2 -1.13217197 -2.55297288 0.66483341 -0.17E-01* 0.20E-01* 0.74E-02* 0.17E+00 0.18E+00 Damp 0. + 3 -1.13252334 -2.56095588 0.67246504 -0.35E-03* 0.25E-02* 0.74E-02* 0.13E-01 0.12E-01 QNRc2D 0. + 4 -1.13253620 -2.56222498 0.67372128 -0.13E-04* 0.80E-03* 0.38E-03* 0.28E-03 0.54E-03 QNRc2D 0. + 5 -1.13253696 -2.56254336 0.67403891 -0.76E-06* 0.28E-04* 0.30E-04 0.28E-04 0.40E-04 QNRc2D 0. + 6 -1.13253696 -2.56253484 0.67403039 -0.18E-08* 0.41E-06 0.57E-06 0.55E-06 0.11E-05 QNRc2D 0. + 7 -1.13253696 -2.56253472 0.67403027 -0.44E-12 0.73E-07 0.28E-07 0.74E-06 0.16E-05 QNRc2D 0. + + Convergence after 7 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -1.1325369584 + One-electron energy -2.5625347229 + Two-electron energy 0.6740302660 + Nuclear repulsion energy 0.7559674986 + Kinetic energy (interpolated) 1.1681405978 + Virial theorem 0.9695211009 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000275 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 + Energy -0.6072 0.0783 0.5541 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H 1s -0.7523 -0.0164 0.6048 + 2 H 2s 0.0540 0.6491 -0.0202 + 3 H 3s -0.0174 0.3264 -0.3816 + 4 H 2pz 0.0370 -0.0591 1.7402 + 5 H 3pz -0.0094 -0.0537 1.2381 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 + Energy 0.2860 + Occ. No. 0.0000 + + 1 H 2px -0.5608 + 2 H 3px -0.4647 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 + Energy 0.2860 + Occ. No. 0.0000 + + 1 H 2py -0.5608 + 2 H 3py -0.4647 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 2 + Energy 0.0670 0.2570 + Occ. No. 0.0000 0.0000 + + 1 H 1s 6.9646 -9.1443 + 2 H 2s 6.8561 -6.6010 + 3 H 3s 1.0024 0.1121 + 4 H 2pz -0.8658 2.4628 + 5 H 3pz -0.5955 1.5482 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H + 1s 0.9879 + 2s -0.0021 + 2px 0.0000 + 2pz 0.0164 + 2py 0.0000 + 3s -0.0017 + 3px 0.0000 + 3pz -0.0005 + 3py 0.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H + Nuclear 1.0000 + Electronic -1.0000 + + Total 0.0000 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + H :E H :z 1.000 + ------------------------------------------------------------------------------------- + NBO located 2.000 electrons involved in 1 bonds. + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -2.0154 XY= 0.0000 XZ= 0.0000 YY= -2.0154 + YZ= 0.0000 ZZ= -1.4375 + In traceless form (Debye*Ang) + XX= -0.2889 XY= 0.0000 XZ= 0.0000 YY= -0.2889 + YZ= 0.0000 ZZ= 0.5779 +--- Stop Module: scf at Fri Oct 7 14:25:50 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 14:25:51 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:49 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.00000 0.35000 + 2 H 0.00000 0.00000 -0.35000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 16 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 0 0 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 0 0 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 2 2 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 6 1 -1.13255852 0.00E+00 0.47E+00* 1 3 5 -0.13E-03* 0.00 0.00 SX NO 0.00 + 2 1 5 1 -1.14142490 -0.89E-02* 0.30E+00* 1 5 1 -0.13E-01* 0.00 0.00 SX NO 0.00 + 3 1 5 1 -1.14917361 -0.77E-02* -0.61E-01 1 5 1 -0.14E-01* 0.00 0.00 SX NO 0.00 + 4 1 5 1 -1.14964616 -0.47E-03* -0.22E-01 1 5 1 -0.28E-02* 0.00 0.00 SX NO 0.00 + 5 1 5 1 -1.14970255 -0.56E-04* -0.13E-01 1 5 1 -0.56E-03* 0.00 1.60 LS YES 0.00 + 6 1 5 1 -1.14971171 -0.92E-05* -0.22E-02 1 5 1 0.75E-03* 0.00 1.04 QN YES 0.00 + 7 1 5 1 -1.14971289 -0.12E-05* -0.13E-02 1 5 1 0.17E-03* 0.00 1.58 LS YES 0.00 + 8 1 5 1 -1.14971308 -0.19E-06* -0.40E-03 1 5 1 -0.16E-03* 0.00 1.00 QN YES 0.00 + 9 1 4 1 -1.14971310 -0.21E-07* 0.72E-04 1 5 1 -0.32E-04 0.00 1.21 QN YES 0.00 + 10 1 3 1 -1.14971310 -0.79E-09 -0.24E-05 1 3 1 0.18E-05 0.00 1.02 QN YES 0.00 + Convergence after 10 iterations + 11 1 3 1 -1.14971310 -0.30E-11 -0.24E-05 1 3 1 0.36E-06 0.00 1.02 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -1.149713 + conf/sym 1 5 Coeff Weight + 1 2 0 0.99480 0.98962 + 2 0 2 -0.10186 0.01038 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.979248 + sym 5: 0.020752 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 16 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 0 0 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 0 0 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 2 2 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -1.14971310 + RASSCF energy for state 1 -1.14971310 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.565E-04 + Max non-diagonal density matrix element -0.237E-05 + Maximum BLB matrix element 0.360E-06 + (orbital pair 1, 3 in symmetry 1) + Norm of electronic gradient 0.432E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -1.14971310 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 + Energy 0.0000 0.0784 + Occ. No. 1.9792 0.0000 + + 1 H 1s -0.7560 -0.0130 + 2 H 2s 0.0610 0.6488 + 3 H 3s -0.0201 0.3269 + 4 H 2pz 0.0273 -0.0607 + 5 H 3pz -0.0109 -0.0546 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0000 0.0835 + Occ. No. 0.0208 0.0000 + + 1 H 1s 2.7757 -7.9147 + 2 H 2s 0.2728 -7.8135 + 3 H 3s -0.1595 -1.0840 + 4 H 2pz -0.2232 1.2005 + 5 H 3pz -0.2038 0.8019 + + Von Neumann Entropy (Root 1) = 0.08327 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H + 1s 0.9967 + 2s -0.0030 + 2px 0.0000 + 2pz 0.0096 + 2py 0.0000 + 3s -0.0026 + 3px 0.0000 + 3pz -0.0008 + 3py 0.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -1.9628 XY= 0.0000 XZ= 0.0000 YY= -1.9628 + YZ= 0.0000 ZZ= -1.4608 + In traceless form (Debye*Ang) + XX= -0.2510 XY= 0.0000 XZ= 0.0000 YY= -0.2510 + YZ= 0.0000 ZZ= 0.5019 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H + Nuclear 1.0000 + Electronic -1.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + H :E H :z 0.990 + ------------------------------------------------------------------------------------- + NBO located 1.979 electrons involved in 1 bonds. + The remaining 0.021 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:25:52 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 14:25:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson and D. L. Cooper (1996-2000) + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:49 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.00000 0.35000 + 2 H 0.00000 0.00000 -0.35000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 16 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 0 0 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 0 0 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 2 2 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 6 1 -1.13255852 0.00E+00 -0.47E+00* 1 3 5 -0.13E-03* 0.00 0.00 SX NO 0.00 + 2 6 5 1 -1.14142496 -0.89E-02* 0.30E+00* 1 5 1 -0.13E-01* 0.00 0.00 SX NO 0.00 + 3 5 5 1 -1.14917361 -0.77E-02* -0.61E-01 1 5 1 -0.14E-01* 0.00 0.00 SX NO 0.00 + 4 2 5 1 -1.14964616 -0.47E-03* 0.22E-01 1 5 1 -0.28E-02* 0.00 0.00 SX NO 0.00 + 5 2 5 1 -1.14970255 -0.56E-04* 0.13E-01 1 5 1 -0.56E-03* 0.00 1.60 LS YES 0.00 + 6 2 5 1 -1.14971171 -0.92E-05* 0.22E-02 1 5 1 0.75E-03* 0.00 1.04 QN YES 0.00 + 7 2 5 1 -1.14971289 -0.12E-05* 0.13E-02 1 5 1 0.17E-03* 0.00 1.58 LS YES 0.00 + 8 2 5 1 -1.14971308 -0.19E-06* -0.40E-03 1 5 1 -0.16E-03* 0.00 1.00 QN YES 0.00 + 9 1 4 1 -1.14971310 -0.21E-07* -0.72E-04 1 5 1 -0.32E-04 0.00 1.21 QN YES 0.00 + 10 1 3 1 -1.14971310 -0.79E-09 0.24E-05 1 3 1 0.18E-05 0.00 1.02 QN YES 0.00 + Convergence after 10 iterations + 11 1 3 1 -1.14971310 -0.30E-11 0.24E-05 1 3 1 0.36E-06 0.00 1.02 QN YES 0.00 + + CASVB -- summary of results : + ----------------------------- + + Number of active electrons : 2 + Number of active orbitals : 2 + Total spin : 0.0 + State symmetry : 1 + + Symmetries of active MOs : 1 5 + + Spatial VB configurations + ------------------------- + Conf. => Orbitals + 1 => 1 2 + + Number of VB configurations : 1 + VB structures : 1 + VB determinants : 2 + + -- Starting optimization - step 1 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + + Generate Kotani spin functions. + Converged ... maximum update to coefficient: 0.61845566D-12 + Final Evb : -1.1497131014 + Number of iterations used: 1 + + -- Wavefunction summary - step 2 --------- + + Orbital coefficients : + ---------------------- + 1 2 + 1 0.95242663 0.95242663 + 2 -0.30476797 0.30476797 + + Overlap between orbitals : + -------------------------- + 1 2 + 1 1.00000000 0.81423297 + 2 0.81423297 1.00000000 + + Structure coefficients : + ------------------------ + 1.00000000 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Evb : -1.1497131014 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 1.00000000 + VB spin only (norm 0.60133183) : + 1.00000000 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.10000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.64579426E-26 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : -0.11497131E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 + 1 1.97924840 0.00000000 + 2 0.00000000 0.02075160 + + Natural orbitals : + ------------------ + 1 2 + 1 -1.00000000 0.00000000 + 2 0.00000000 -1.00000000 + + Occupation numbers : + -------------------- + 1 2 + 1 1.97924840 0.02075160 + + Total number of structure transformations : 305 + Total number of Hamiltonian applications : 130 + Total number of 2-electron density evaluations : 43 + Total number of Hessian applications : 61 + Total number of pure orbital Hessian applications : 61 + Approximate memory usage (8-byte words) : 2508 + + CASVB completed on Fri Oct 7 2016 at 14:25:53 after 0.190 CPU seconds + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -1.149713 + conf/sym 1 5 Coeff Weight + 1 2 0 0.99480 0.98962 + 2 0 2 -0.10186 0.01038 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.979248 + sym 5: 0.020752 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 16 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 0 0 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 0 0 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 2 2 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -1.14971310 + RASSCF energy for state 1 -1.14971310 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.565E-04 + Max non-diagonal density matrix element 0.237E-05 + Maximum BLB matrix element 0.360E-06 + (orbital pair 1, 3 in symmetry 1) + Norm of electronic gradient 0.432E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -1.14971310 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 + Energy 0.0000 0.0784 + Occ. No. 1.9792 0.0000 + + 1 H 1s -0.7560 -0.0130 + 2 H 2s 0.0610 0.6488 + 3 H 3s -0.0201 0.3269 + 4 H 2pz 0.0273 -0.0607 + 5 H 3pz -0.0109 -0.0546 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0000 0.0835 + Occ. No. 0.0208 0.0000 + + 1 H 1s 2.7757 -7.9147 + 2 H 2s 0.2728 -7.8135 + 3 H 3s -0.1595 -1.0840 + 4 H 2pz -0.2232 1.2005 + 5 H 3pz -0.2038 0.8019 + + Von Neumann Entropy (Root 1) = 0.08327 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H + 1s 0.9967 + 2s -0.0030 + 2px 0.0000 + 2pz 0.0096 + 2py 0.0000 + 3s -0.0026 + 3px 0.0000 + 3pz -0.0008 + 3py 0.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -1.9628 XY= 0.0000 XZ= 0.0000 YY= -1.9628 + YZ= 0.0000 ZZ= -1.4608 + In traceless form (Debye*Ang) + XX= -0.2510 XY= 0.0000 XZ= 0.0000 YY= -0.2510 + YZ= 0.0000 ZZ= 0.5019 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H + Nuclear 1.0000 + Electronic -1.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + H :E H :z 0.990 + ------------------------------------------------------------------------------------- + NBO located 1.979 electrons involved in 1 bonds. + The remaining 0.021 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:25:53 2016 /rc=0 --- +--- Start Module: casvb at Fri Oct 7 14:25:54 2016 + + CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson and D. L. Cooper (1996-2000) + + CASVB started on Fri Oct 7 2016 at 14:25:54 + + ------- Recover RASSCF-related information -------------------------------------- + + Using JOBIPH interface file. + + ************************************************************************************************************************** + * * + * Project: * + * (No title given) * + * * + ************************************************************************************************************************** + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:49 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.00000 0.35000 + 2 H 0.00000 0.00000 -0.35000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 2 + Number of secondary orbitals 16 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 0 0 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 0 0 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 2 2 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file JOBOLD + Title:(No title given) + + Total molecular charge 0.00 + ------- RASSCF-related information recovered ------------------------------------ + + Number of active electrons : 2 + Number of active orbitals : 2 + Total spin : 0.0 + State symmetry : 1 + + Symmetries of active MOs : 1 5 + + Spatial VB configurations + ------------------------- + Conf. => Orbitals + 1 => 1 2 + + Number of VB configurations : 1 + VB structures : 1 + VB determinants : 2 + + -- Starting optimization - step 1 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + + Generate Kotani spin functions. + + Restoring CI vector from file JOBOLD. + CASSCF energy : -1.1497131014 + + Optimization entering local region. + Converged ... maximum update to coefficient: 0.24571228D-07 + Final Svb : 1.0000000000 + Number of iterations used: 9 + + -- Wavefunction summary - step 2 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 + 1 0.95242662 0.95242662 + 2 -0.30476798 0.30476799 + + Overlap between orbitals : + -------------------------- + 1 2 + 1 1.00000000 0.81423295 + 2 0.81423295 1.00000000 + + Structure coefficients : + ------------------------ + 1.00000000 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 1.0000000000 + Evb : -1.1497131014 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 1.00000000 + VB spin only (norm 0.60133184) : + 1.00000000 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.10000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.21890485E-18 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : -0.11497131E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 + 1 1.97924840 0.00000000 + 2 0.00000000 0.02075160 + + Natural orbitals : + ------------------ + 1 2 + 1 -1.00000000 0.00000000 + 2 0.00000000 -1.00000000 + + Occupation numbers : + -------------------- + 1 2 + 1 1.97924840 0.02075160 + + Total number of structure transformations : 23 + Total number of Hamiltonian applications : 2 + Total number of 2-electron density evaluations : 18 + Total number of Hessian applications : 18 + Total number of pure orbital Hessian applications : 18 + Approximate memory usage (8-byte words) : 2272 + + CASVB completed on Fri Oct 7 2016 at 14:25:55 after 0.020 CPU seconds +--- Stop Module: casvb at Fri Oct 7 14:25:55 2016 /rc=0 --- +*** +*** Existing file TMPORB +--- Start Module: rasscf at Fri Oct 7 14:25:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:49 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.00000 0.35000 + 2 H 0.00000 0.00000 -0.35000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 14 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 1 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 1 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 1 1 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 4 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 4 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 7 1 -1.13450304 0.00E+00 -0.54E+00* 1 4 1 -0.39E-02* 0.00 0.00 SX NO 0.00 + 2 1 5 1 -1.15059154 -0.16E-01* 0.33E+00* 1 5 1 -0.83E-02* 0.00 0.00 SX NO 0.00 + 3 1 6 1 -1.15960790 -0.90E-02* -0.63E-01 1 5 1 -0.13E-01* 0.00 0.00 SX NO 0.00 + 4 1 5 1 -1.16020259 -0.59E-03* -0.30E-01 1 4 1 0.27E-02* 0.00 0.00 SX NO 0.00 + 5 1 5 1 -1.16028875 -0.86E-04* -0.19E-01 1 4 1 0.95E-03* 0.00 1.69 LS YES 0.00 + 6 1 5 1 -1.16030567 -0.17E-04* -0.41E-02 1 5 1 0.83E-03* 0.00 1.07 QN YES 0.00 + 7 1 5 1 -1.16030708 -0.14E-05* -0.18E-02 1 5 1 0.18E-03* 0.00 1.43 LS YES 0.00 + 8 1 4 1 -1.16030722 -0.14E-06* 0.51E-03 1 5 1 -0.96E-04 0.00 1.01 QN YES 0.00 + 9 1 4 1 -1.16030725 -0.27E-07* -0.86E-04 1 5 1 -0.27E-04 0.00 1.16 QN YES 0.00 + 10 1 4 1 -1.16030725 -0.92E-09 0.18E-04 1 4 1 0.10E-05 0.00 1.09 QN YES 0.00 + Convergence after 10 iterations + 11 1 4 1 -1.16030725 -0.39E-10 0.18E-04 1 5 1 0.97E-06 0.00 1.09 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -1.160307 + conf/sym 1 2 3 5 Coeff Weight + 1 2 0 0 0 0.99296 0.98596 + 4 0 0 0 2 -0.09764 0.00953 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.971925 + sym 2: 0.004503 + sym 3: 0.004503 + sym 5: 0.019068 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 14 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 1 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 1 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 1 1 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 4 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -1.16030725 + RASSCF energy for state 1 -1.16030725 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.859E-04 + Max non-diagonal density matrix element 0.178E-04 + Maximum BLB matrix element 0.973E-06 + (orbital pair 1, 5 in symmetry 1) + Norm of electronic gradient 0.116E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -1.16030725 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 + Energy 0.0000 0.0784 + Occ. No. 1.9719 0.0000 + + 1 H 1s -0.7538 -0.0111 + 2 H 2s 0.0615 0.6486 + 3 H 3s -0.0192 0.3269 + 4 H 2pz 0.0334 -0.0604 + 5 H 3pz -0.0077 -0.0542 + + + + Molecular orbitals for symmetry species 2: b3u + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0045 + + 1 H 2px -0.7751 + 2 H 3px 0.1469 + + + + Molecular orbitals for symmetry species 3: b2u + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0045 + + 1 H 2py -0.7751 + 2 H 3py 0.1469 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0000 0.0833 + Occ. No. 0.0191 0.0000 + + 1 H 1s 2.5997 -7.9129 + 2 H 2s 0.1999 -7.8098 + 3 H 3s -0.1193 -1.0827 + 4 H 2pz -0.1793 1.1994 + 5 H 3pz -0.1824 0.8009 + + Von Neumann Entropy (Root 1) = 0.12372 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H + 1s 0.9879 + 2s -0.0024 + 2px 0.0022 + 2pz 0.0129 + 2py 0.0022 + 3s -0.0023 + 3px 0.0000 + 3pz -0.0005 + 3py 0.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -1.9652 XY= 0.0000 XZ= 0.0000 YY= -1.9652 + YZ= 0.0000 ZZ= -1.4257 + In traceless form (Debye*Ang) + XX= -0.2697 XY= 0.0000 XZ= 0.0000 YY= -0.2697 + YZ= 0.0000 ZZ= 0.5395 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H + Nuclear 1.0000 + Electronic -1.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + H :E H :z 0.986 + ------------------------------------------------------------------------------------- + NBO located 1.972 electrons involved in 1 bonds. + The remaining 0.028 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:25:56 2016 /rc=0 --- +*** +*** Existing file TMPORB +--- Start Module: rasscf at Fri Oct 7 14:25:57 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:25:57 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson and D. L. Cooper (1996-2000) + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:49 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.00000 0.35000 + 2 H 0.00000 0.00000 -0.35000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 14 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 1 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 1 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 1 1 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 4 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 4 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 7 1 -1.13450304 0.00E+00 -0.54E+00* 1 4 1 -0.39E-02* 0.00 0.00 SX NO 0.00 + 2 10 5 1 -1.15059155 -0.16E-01* 0.33E+00* 1 5 1 -0.83E-02* 0.00 0.00 SX NO 0.00 + 3 5 6 1 -1.15960790 -0.90E-02* -0.63E-01 1 5 1 -0.13E-01* 0.00 0.00 SX NO 0.00 + 4 3 5 1 -1.16020259 -0.59E-03* -0.30E-01 1 4 1 0.27E-02* 0.00 0.00 SX NO 0.00 + 5 3 5 1 -1.16028875 -0.86E-04* -0.19E-01 1 4 1 0.95E-03* 0.00 1.69 LS YES 0.00 + 6 3 5 1 -1.16030567 -0.17E-04* -0.41E-02 1 5 1 0.83E-03* 0.00 1.07 QN YES 0.00 + 7 2 5 1 -1.16030708 -0.14E-05* -0.18E-02 1 5 1 0.18E-03* 0.00 1.43 LS YES 0.00 + 8 2 4 1 -1.16030722 -0.14E-06* -0.51E-03 1 5 1 -0.96E-04 0.00 1.01 QN YES 0.00 + 9 2 4 1 -1.16030725 -0.27E-07* 0.86E-04 1 5 1 -0.27E-04 0.00 1.16 QN YES 0.00 + 10 2 4 1 -1.16030725 -0.92E-09 0.18E-04 1 4 1 0.10E-05 0.00 1.09 QN YES 0.00 + Convergence after 10 iterations + 11 1 4 1 -1.16030725 -0.39E-10 0.18E-04 1 5 1 0.97E-06 0.00 1.09 QN YES 0.00 + + CASVB -- summary of results : + ----------------------------- + + Number of active electrons : 2 + Number of active orbitals : 4 + Total spin : 0.0 + State symmetry : 1 + + Symmetries of active MOs : 1 2 3 5 + + Spatial VB configurations + ------------------------- + Conf. => Orbitals + 1 => 1 4 + 2 => 2 2 + 3 => 3 3 + + Number of VB configurations : 3 + VB structures : 3 + VB determinants : 4 + + -- Starting optimization - step 1 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + + Generate Kotani spin functions. + + Symmetry element no. 1 X + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 -1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 + + Symmetry element no. 2 -X + 1 2 3 4 + 1 -1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -1.00000000 + + Symmetry element no. 3 Y + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 + + Symmetry element no. 4 -Y + 1 2 3 4 + 1 -1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 -1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 + + Symmetry element no. 5 Z + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -1.00000000 + + Converged ... maximum update to coefficient: 0.10658216D-10 + Final Evb : -1.1603072481 + Number of iterations used: 1 + + -- Wavefunction summary - step 2 --------- + + Orbital coefficients : + ---------------------- + 1 2 3 4 + 1 0.95418456 0.00000000 0.00000000 0.95418456 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.29921870 0.00000000 0.00000000 -0.29921870 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.82093633 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.82093633 0.00000000 0.00000000 1.00000000 + + Structure coefficients : + ------------------------ + 0.99623504 -0.06130147 -0.06130147 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Evb : -1.1603072481 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.99549651 0.00225174 0.00225174 + VB spin only (norm 0.59920737) : + 0.99248426 0.00375787 0.00375787 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.10000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : -0.11603072E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 + 1 1.97192456 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00450349 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00450349 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.01906846 + + Natural orbitals : + ------------------ + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 1.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 1.00000000 + 4 0.00000000 1.00000000 0.00000000 0.00000000 + + Occupation numbers : + -------------------- + 1 2 3 4 + 1 1.97192456 0.01906846 0.00450349 0.00450349 + + Total number of structure transformations : 665 + Total number of Hamiltonian applications : 292 + Total number of 2-electron density evaluations : 70 + Total number of Hessian applications : 185 + Approximate memory usage (8-byte words) : 3834 + + CASVB completed on Fri Oct 7 2016 at 14:25:58 after 0.300 CPU seconds + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -1.160307 + conf/sym 1 2 3 5 Coeff Weight + 1 2 0 0 0 0.99296 0.98596 + 4 0 0 0 2 -0.09764 0.00953 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.971925 + sym 2: 0.004503 + sym 3: 0.004503 + sym 5: 0.019068 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 14 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 1 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 1 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 1 1 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 4 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -1.16030725 + RASSCF energy for state 1 -1.16030725 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.859E-04 + Max non-diagonal density matrix element 0.178E-04 + Maximum BLB matrix element 0.973E-06 + (orbital pair 1, 5 in symmetry 1) + Norm of electronic gradient 0.116E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -1.16030725 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 + Energy 0.0000 0.0784 + Occ. No. 1.9719 0.0000 + + 1 H 1s -0.7538 -0.0111 + 2 H 2s 0.0615 0.6486 + 3 H 3s -0.0192 0.3269 + 4 H 2pz 0.0334 -0.0604 + 5 H 3pz -0.0077 -0.0542 + + + + Molecular orbitals for symmetry species 2: b3u + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0045 + + 1 H 2px -0.7751 + 2 H 3px 0.1469 + + + + Molecular orbitals for symmetry species 3: b2u + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0045 + + 1 H 2py -0.7751 + 2 H 3py 0.1469 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0000 0.0833 + Occ. No. 0.0191 0.0000 + + 1 H 1s 2.5997 -7.9129 + 2 H 2s 0.1999 -7.8098 + 3 H 3s -0.1193 -1.0827 + 4 H 2pz -0.1793 1.1994 + 5 H 3pz -0.1824 0.8009 + + Von Neumann Entropy (Root 1) = 0.12372 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H + 1s 0.9879 + 2s -0.0024 + 2px 0.0022 + 2pz 0.0129 + 2py 0.0022 + 3s -0.0023 + 3px 0.0000 + 3pz -0.0005 + 3py 0.0000 + Total 1.0000 + + N-E 0.0000 + + Total electronic charge= 2.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -1.9652 XY= 0.0000 XZ= 0.0000 YY= -1.9652 + YZ= 0.0000 ZZ= -1.4257 + In traceless form (Debye*Ang) + XX= -0.2697 XY= 0.0000 XZ= 0.0000 YY= -0.2697 + YZ= 0.0000 ZZ= 0.5395 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H + Nuclear 1.0000 + Electronic -1.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + H :E H :z 0.986 + ------------------------------------------------------------------------------------- + NBO located 1.972 electrons involved in 1 bonds. + The remaining 0.028 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:25:58 2016 /rc=0 --- +--- Start Module: casvb at Fri Oct 7 14:25:59 2016 + + CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson and D. L. Cooper (1996-2000) + + CASVB started on Fri Oct 7 2016 at 14:25:59 + + ------- Recover RASSCF-related information -------------------------------------- + + Using JOBIPH interface file. + + ************************************************************************************************************************** + * * + * Project: * + * (No title given) * + * * + ************************************************************************************************************************** + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:25:49 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.00000 0.35000 + 2 H 0.00000 0.00000 -0.35000 + -------------------------------------------- + Nuclear repulsion energy = 0.755967 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 14 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 0 0 0 0 0 0 0 0 + Active orbitals 1 1 1 0 1 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 1 0 1 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 4 1 1 0 4 2 2 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 5 2 2 0 5 2 2 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 4 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 4 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file JOBOLD + Title:(No title given) + + Total molecular charge 0.00 + ------- RASSCF-related information recovered ------------------------------------ + + Number of active electrons : 2 + Number of active orbitals : 4 + Total spin : 0.0 + State symmetry : 1 + + Symmetries of active MOs : 1 2 3 5 + + Spatial VB configurations + ------------------------- + Conf. => Orbitals + 1 => 1 4 + 2 => 2 2 + 3 => 3 3 + + Number of VB configurations : 3 + VB structures : 3 + VB determinants : 4 + + -- Starting optimization - step 1 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + + Generate Kotani spin functions. + + Symmetry element no. 1 X + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 -1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 + + Symmetry element no. 2 -X + 1 2 3 4 + 1 -1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -1.00000000 + + Symmetry element no. 3 Y + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 + + Symmetry element no. 4 -Y + 1 2 3 4 + 1 -1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 -1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 + + Symmetry element no. 5 Z + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -1.00000000 + + + Restoring CI vector from file JOBOLD. + CASSCF energy : -1.1603072481 + + Rejecting step. + Rejecting step. + Optimization entering local region. + Converged ... maximum update to coefficient: 0.31754793D-07 + Final Svb : 1.0000000000 + Number of iterations used: 12 + + -- Wavefunction summary - step 2 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 + 1 0.95418456 0.00000000 0.00000000 0.95418456 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.29921870 0.00000000 0.00000002 -0.29921870 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000001 0.82093633 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000001 0.00000000 1.00000000 -0.00000001 + 4 0.82093633 0.00000000 -0.00000001 1.00000000 + + Structure coefficients : + ------------------------ + 0.99623504 -0.06130147 -0.06130147 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 1.0000000000 + Evb : -1.1603072481 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.99549651 0.00225174 0.00225174 + VB spin only (norm 0.59920737) : + 0.99248426 0.00375787 0.00375787 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.10000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.33622684E-32 0.00000000E+00 0.23314214E-17 0.00000000E+00 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : -0.11603072E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 + 1 1.97192456 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00450349 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00450349 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.01906846 + + Natural orbitals : + ------------------ + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 -1.00000000 + 3 0.00000000 -0.00000002 -1.00000000 0.00000000 + 4 0.00000000 -1.00000000 0.00000002 0.00000000 + + Occupation numbers : + -------------------- + 1 2 3 4 + 1 1.97192456 0.01906846 0.00450349 0.00450349 + + -- Starting optimization - step 3 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + + Restoring CI vector from file JOBOLD. + Converged ... maximum update to coefficient: 0.50971689D-07 + Final Svb : 1.0000000000 + Number of iterations used: 1 + + -- Wavefunction summary - step 4 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 + 1 0.95418456 0.00000000 0.00000000 0.95418456 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.29921870 0.00000000 0.00000002 -0.29921870 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000001 0.82093633 + 2 0.00000000 1.00000000 0.00000000 0.00000000 + 3 0.00000001 0.00000000 1.00000000 -0.00000001 + 4 0.82093633 0.00000000 -0.00000001 1.00000000 + + Structure coefficients : + ------------------------ + 0.99623504 -0.06130147 -0.06130147 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 1.0000000000 + Evb : -1.1603072481 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.99549651 0.00225174 0.00225174 + VB spin only (norm 0.59920737) : + 0.99248426 0.00375787 0.00375787 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.10000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.33622684E-32 0.00000000E+00 0.23314214E-17 0.00000000E+00 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : -0.11603072E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + Irreps 5 to 8 : 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 + 1 1.97192456 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00450349 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00450349 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.01906846 + + Natural orbitals : + ------------------ + 1 2 3 4 + 1 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 -0.00000001 -1.00000000 + 3 0.00000000 -0.00000002 -1.00000000 0.00000001 + 4 0.00000000 -1.00000000 0.00000002 0.00000000 + + Occupation numbers : + -------------------- + 1 2 3 4 + 1 1.97192456 0.01906846 0.00450349 0.00450349 + + Total number of structure transformations : 59 + Total number of Hamiltonian applications : 3 + Total number of 2-electron density evaluations : 26 + Total number of Hessian applications : 42 + Total number of pure orbital Hessian applications : 23 + Total number of pure CI Hessian applications : 19 + Approximate memory usage (8-byte words) : 3460 + + CASVB completed on Fri Oct 7 2016 at 14:25:59 after 0.030 CPU seconds +--- Stop Module: casvb at Fri Oct 7 14:25:59 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:25:59 2016 /rc=0 --- +--- Module auto spent 11 seconds diff --git a/test/examples/test007.input.out b/test/examples/test007.input.out new file mode 100644 index 0000000000000000000000000000000000000000..b2708c635b3cffad9cbbd3cf3dc51e50b7a16c53 --- /dev/null +++ b/test/examples/test007.input.out @@ -0,0 +1,2090 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test007.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test007.input.7584 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:26:00 2016 + +++ --------- Input file --------- + + &SEWARD &END + symmetry + x y + basis set + C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline + 6. 2 + 10 4 + 8236.00000000 + 1235.00000000 + 280.80000000 + 79.27000000 + 25.59000000 + 8.99700000 + 3.31900000 + 0.90590000 + 0.36430000 + 0.12850000 + 0.00053100 -0.00011300 0.00000000 0.00000000 + 0.00410800 -0.00087800 0.00000000 0.00000000 + 0.02108700 -0.00454000 0.00000000 0.00000000 + 0.08185300 -0.01813300 0.00000000 0.00000000 + 0.23481700 -0.05576000 0.00000000 0.00000000 + 0.43440100 -0.12689500 0.00000000 0.00000000 + 0.34612900 -0.17035200 0.00000000 0.00000000 + 0.03937800 0.14038200 1.00000000 0.00000000 + -0.00898300 0.59868400 0.00000000 0.00000000 + 0.00238500 0.39538900 0.00000000 1.00000000 + 5 3 + 18.71000000 + 4.13300000 + 1.20000000 + 0.38270000 + 0.12090000 + 0.01403100 0.00000000 0.00000000 + 0.08686600 0.00000000 0.00000000 + 0.29021600 0.00000000 0.00000000 + 0.50100800 1.00000000 0.00000000 + 0.34340600 0.00000000 1.00000000 + 2 2 + 1.09700000 + 0.31800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 + C 0.000000 0.000000 -0.190085345 + end of basis + basis set + H.cc-pvtz.dunning.5s2p.3s2p. / inline + 1. 1 + 5 3 + 33.87000000 + 5.09500000 + 1.15900000 + 0.32580000 + 0.10270000 + 0.00606800 0.00000000 0.00000000 + 0.04530800 0.00000000 0.00000000 + 0.20282200 0.00000000 0.00000000 + 0.50390300 1.00000000 0.00000000 + 0.38342100 0.00000000 1.00000000 + 2 2 + 1.40700000 + 0.38800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 + H 0.00000000 1.645045225 1.132564974 + end of basis + &SCF &END + occupied + 3 0 1 0 + &RASSCF &END + inactive + 1 0 0 0 + ras2 + 3 1 2 0 + nactel + 6 0 0 + lumorb + >>COPY $Project.JobIph $Project.JobOld + &RASSCF &END + inactive + 1 0 0 0 + ras2 + 3 1 2 0 + nactel + 6 0 0 + jobiph + vb + con + 1 1 2 2 3 3 + con + 1 1 2 2 4 4 + con + 1 1 3 3 4 4 + con + 2 2 3 3 4 4 + con + 1 1 2 2 5 5 + con + 1 1 3 3 5 5 + con + 2 2 3 3 5 5 + con + 1 1 4 4 5 5 + con + 2 2 4 4 5 5 + con + 3 3 4 4 5 5 + con + 1 1 2 2 6 6 + con + 1 1 3 3 6 6 + con + 2 2 3 3 6 6 + con + 1 1 4 4 6 6 + con + 2 2 4 4 6 6 + con + 3 3 4 4 6 6 + con + 1 1 5 5 6 6 + con + 2 2 5 5 6 6 + con + 3 3 5 5 6 6 + con + 4 4 5 5 6 6 + con + 1 1 2 2 3 4 + con + 1 1 2 2 3 5 + con + 1 1 2 2 4 5 + con + 1 1 2 2 3 6 + con + 1 1 2 2 4 6 + con + 1 1 2 2 5 6 + con + 1 1 3 3 2 4 + con + 1 1 3 3 2 5 + con + 1 1 3 3 4 5 + con + 1 1 3 3 2 6 + con + 1 1 3 3 4 6 + con + 1 1 3 3 5 6 + con + 2 2 3 3 1 4 + con + 2 2 3 3 1 5 + con + 2 2 3 3 4 5 + con + 2 2 3 3 1 6 + con + 2 2 3 3 4 6 + con + 2 2 3 3 5 6 + con + 1 1 4 4 2 3 + con + 1 1 4 4 2 5 + con + 1 1 4 4 3 5 + con + 1 1 4 4 2 6 + con + 1 1 4 4 3 6 + con + 1 1 4 4 5 6 + con + 2 2 4 4 1 3 + con + 2 2 4 4 1 5 + con + 2 2 4 4 3 5 + con + 2 2 4 4 1 6 + con + 2 2 4 4 3 6 + con + 2 2 4 4 5 6 + con + 3 3 4 4 1 2 + con + 3 3 4 4 1 5 + con + 3 3 4 4 2 5 + con + 3 3 4 4 1 6 + con + 3 3 4 4 2 6 + con + 3 3 4 4 5 6 + con + 1 1 5 5 2 3 + con + 1 1 5 5 2 4 + con + 1 1 5 5 3 4 + con + 1 1 5 5 2 6 + con + 1 1 5 5 3 6 + con + 1 1 5 5 4 6 + con + 2 2 5 5 1 3 + con + 2 2 5 5 1 4 + con + 2 2 5 5 3 4 + con + 2 2 5 5 1 6 + con + 2 2 5 5 3 6 + con + 2 2 5 5 4 6 + con + 3 3 5 5 1 2 + con + 3 3 5 5 1 4 + con + 3 3 5 5 2 4 + con + 3 3 5 5 1 6 + con + 3 3 5 5 2 6 + con + 3 3 5 5 4 6 + con + 4 4 5 5 1 2 + con + 4 4 5 5 1 3 + con + 4 4 5 5 2 3 + con + 4 4 5 5 1 6 + con + 4 4 5 5 2 6 + con + 4 4 5 5 3 6 + con + 1 1 6 6 2 3 + con + 1 1 6 6 2 4 + con + 1 1 6 6 3 4 + con + 1 1 6 6 2 5 + con + 1 1 6 6 3 5 + con + 1 1 6 6 4 5 + con + 2 2 6 6 1 3 + con + 2 2 6 6 1 4 + con + 2 2 6 6 3 4 + con + 2 2 6 6 1 5 + con + 2 2 6 6 3 5 + con + 2 2 6 6 4 5 + con + 3 3 6 6 1 2 + con + 3 3 6 6 1 4 + con + 3 3 6 6 2 4 + con + 3 3 6 6 1 5 + con + 3 3 6 6 2 5 + con + 3 3 6 6 4 5 + con + 4 4 6 6 1 2 + con + 4 4 6 6 1 3 + con + 4 4 6 6 2 3 + con + 4 4 6 6 1 5 + con + 4 4 6 6 2 5 + con + 4 4 6 6 3 5 + con + 5 5 6 6 1 2 + con + 5 5 6 6 1 3 + con + 5 5 6 6 2 3 + con + 5 5 6 6 1 4 + con + 5 5 6 6 2 4 + con + 5 5 6 6 3 4 + con + 1 1 2 3 4 5 + con + 1 1 2 3 4 6 + con + 1 1 2 3 5 6 + con + 1 1 2 4 5 6 + con + 1 1 3 4 5 6 + con + 2 2 1 3 4 5 + con + 2 2 1 3 4 6 + con + 2 2 1 3 5 6 + con + 2 2 1 4 5 6 + con + 2 2 3 4 5 6 + con + 3 3 1 2 4 5 + con + 3 3 1 2 4 6 + con + 3 3 1 2 5 6 + con + 3 3 1 4 5 6 + con + 3 3 2 4 5 6 + con + 4 4 1 2 3 5 + con + 4 4 1 2 3 6 + con + 4 4 1 2 5 6 + con + 4 4 1 3 5 6 + con + 4 4 2 3 5 6 + con + 5 5 1 2 3 4 + con + 5 5 1 2 3 6 + con + 5 5 1 2 4 6 + con + 5 5 1 3 4 6 + con + 5 5 2 3 4 6 + con + 6 6 1 2 3 4 + con + 6 6 1 2 3 5 + con + 6 6 1 2 4 5 + con + 6 6 1 3 4 5 + con + 6 6 2 3 4 5 + con + 1 2 3 4 5 6 + guess + orb + 1 1 + orb + 2 0 1 + orb + 3 0 0 1 + orb + 4 0 0 0 1 + orb + 5 0 0 0 0 1 + orb + 6 0 0 0 0 0 1 + fixorb + all + endvb + &CASVB &END + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:26:00 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:26:00 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVTZ.DUNNING.10S5P2D.4S3P2D...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 4 X + p 5 3 X + d 2 2 X + Basis set label:H.CC-PVTZ.DUNNING.5S2P.3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 5 3 X + p 2 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 -0.190085 0.000000 0.000000 -0.100589 + 2 H 0.000000 1.645045 1.132565 0.000000 0.870520 0.599328 + 3 H 0.000000 -1.645045 1.132565 0.000000 -0.870520 0.599328 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H 3 H + 1 C 0.000000 + 2 H 2.110824 0.000000 + 3 H 2.110824 3.290090 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H 3 H + 1 C 0.000000 + 2 H 1.117000 0.000000 + 3 H 1.117000 1.741041 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H 1 C 3 H 102.40 + + + Nuclear Potential Energy 5.98892689 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 18 7 12 4 + +--- Stop Module: seward at Fri Oct 7 14:26:01 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:26:01 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:26:02 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:00 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.10059 + 2 H 0.00000 0.87052 0.59933 + 3 H 0.00000 -0.87052 0.59933 + -------------------------------------------- + Nuclear repulsion energy = 5.988927 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 0 1 0 + Secondary orbitals 15 7 11 4 + Deleted orbitals 0 0 0 0 + Total number of orbitals 18 7 12 4 + Number of basis functions 18 7 12 4 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -38.79696225 -63.11353611 18.32764698 0.00E+00 0.20E+00* 0.10E+00* 0.45E+01 0.32E+02 NoneDa 0. + 2 -38.88697807 -63.53627892 18.66037396 -0.90E-01* 0.45E-01* 0.22E-01* 0.16E+01 0.20E+01 Damp 0. + 3 -38.89102275 -63.48279150 18.60284186 -0.40E-02* 0.13E-01* 0.22E-01* 0.22E+00 0.10E+01 QNRc2D 0. + 4 -38.89151397 -63.49238785 18.61194699 -0.49E-03* 0.78E-02* 0.29E-02* 0.36E-01 0.73E-01 QNRc2D 0. + 5 -38.89159189 -63.48511318 18.60459440 -0.78E-04* 0.54E-03* 0.35E-03* 0.13E-01 0.22E-01 QNRc2D 0. + 6 -38.89159263 -63.48776641 18.60724689 -0.74E-06* 0.32E-03* 0.85E-04 0.20E-02 0.44E-02 QNRc2D 0. + 7 -38.89159275 -63.48737523 18.60685559 -0.12E-06* 0.50E-04* 0.15E-04 0.56E-03 0.13E-03 QNRc2D 0. + 8 -38.89159275 -63.48734018 18.60682054 -0.24E-08* 0.51E-05 0.19E-05 0.11E-03 0.30E-04 QNRc2D 0. + 9 -38.89159275 -63.48734189 18.60682225 -0.42E-10 0.17E-05 0.50E-06 0.14E-04 0.34E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -38.8915927543 + One-electron energy -63.4873418949 + Two-electron energy 18.6068222533 + Nuclear repulsion energy 5.9889268874 + Kinetic energy (interpolated) 38.8293483888 + Virial theorem 1.0016030237 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000005039 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -11.2927 -0.8881 -0.3944 0.1506 0.4454 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C 1s -0.9982 0.0100 -0.0025 0.0110 -0.0220 + 2 C 2s 0.0043 -0.7921 -0.4343 -0.2934 -0.2667 + 3 C *s -0.0018 0.0073 -0.0036 0.0015 0.0397 + 4 C *s -0.0008 0.1091 -0.1484 -2.4363 -1.7749 + 5 C 2pz -0.0078 -0.2021 0.7666 -0.2230 0.4263 + 6 C *pz 0.0070 0.0026 -0.0233 -0.1402 0.1657 + 7 C *pz 0.0026 0.0529 0.0382 -0.8736 -2.0979 + 8 C *d0 -0.0003 -0.0039 0.0085 0.0021 0.0209 + 9 C *d0 0.0001 -0.0106 0.0351 -0.0548 -0.1282 + 10 C *d2+ 0.0003 0.0114 -0.0057 -0.0067 -0.0132 + 11 C *d2+ -0.0005 0.0118 -0.0082 0.1015 0.0560 + 12 H 1s -0.0017 -0.6544 0.3998 0.0253 0.0603 + 13 H *s -0.0026 0.1380 -0.0453 0.2207 1.2730 + 14 H *s 0.0012 0.2167 -0.0796 2.4093 0.7553 + 15 H *py 0.0000 0.0148 -0.0092 0.0290 0.0101 + 16 H *py 0.0014 0.0068 -0.0056 -0.2044 -0.2221 + 17 H *pz -0.0001 0.0108 0.0021 0.0161 -0.0091 + 18 H *pz 0.0009 0.0035 0.0115 -0.1145 -0.0164 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy 0.0490 0.4998 + Occ. No. 0.0000 0.0000 + + 1 C 2px 0.6739 0.7335 + 2 C *px -0.0575 0.5626 + 3 C *px 0.4321 -1.4457 + 4 C *d1+ 0.0031 0.0185 + 5 C *d1+ 0.0445 -0.0463 + 6 H *px 0.0133 -0.0176 + 7 H *px 0.0090 0.1898 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.5617 0.2168 0.3795 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2py 0.6757 0.4375 0.0894 + 2 C *py -0.0195 0.0859 -0.1577 + 3 C *py -0.1005 1.2828 -1.9288 + 4 C *d1- 0.0279 -0.0092 0.0422 + 5 C *d1- 0.0432 0.1309 -0.3180 + 6 H 1s 0.8456 -0.1316 0.2827 + 7 H *s -0.1225 0.0216 1.5239 + 8 H *s -0.1764 -3.1341 0.3659 + 9 H *py -0.0102 -0.0213 -0.0193 + 10 H *py -0.0020 0.1468 -0.1484 + 11 H *pz -0.0135 -0.0224 0.0005 + 12 H *pz -0.0089 0.1112 -0.1498 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 1.9964 1.3753 + 2s 1.7703 0.0000 + 2px 0.0000 0.0000 + 2pz 1.5273 0.0000 + 2py 1.2338 0.0000 + *s -0.1007 -0.5369 + *px 0.0000 0.0000 + *pz -0.0121 0.0128 + *py -0.1882 0.0096 + *d2+ 0.0067 0.0000 + *d1+ 0.0000 0.0000 + *d0 0.0061 0.0000 + *d1- 0.0386 0.0000 + *d2- 0.0000 0.0000 + Total 6.2782 0.8609 + + N-E -0.2782 0.1391 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.9126 Total= 1.9126 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0001 + XX= -6.3205 XY= 0.0000 XZ= 0.0000 YY= -7.1388 + YZ= 0.0000 ZZ= -9.2714 + In traceless form (Debye*Ang) + XX= 1.8846 XY= 0.0000 XZ= 0.0000 YY= 0.6572 + YZ= 0.0000 ZZ= -2.5418 +--- Stop Module: scf at Fri Oct 7 14:26:03 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:26:03 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:26:03 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:00 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.10059 + 2 H 0.00000 0.87052 0.59933 + 3 H 0.00000 -0.87052 0.59933 + -------------------------------------------- + Nuclear repulsion energy = 5.988927 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 56 + Number of determinants 62 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 56 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 1 MO space 2 weight is 0.287548 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 2 of symmetry 3 MO space 2 weight is 0.437004 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 3 MO space 3 weight is 0.499627 + 1 1 20 1 -38.90235268 0.00E+00 0.71E+00* 1 2 2 -0.13E-01* 0.00 0.00 SX NO 0.00 + 2 1 10 1 -38.94651309 -0.44E-01* 0.70E-01 1 7 3 -0.16E-01* 0.00 0.00 SX NO 0.00 + 3 1 8 1 -38.95121534 -0.47E-02* 0.42E-01 3 5 1 -0.46E-02* 0.00 0.00 SX NO 0.00 + 4 1 8 1 -38.95237387 -0.12E-02* -0.30E-01 1 3 2 0.22E-02* 0.00 0.00 SX NO 0.00 + 5 1 8 1 -38.95280070 -0.43E-03* -0.38E-01 1 8 3 0.12E-02* 0.00 2.50 LS YES 0.00 + 6 1 7 1 -38.95307865 -0.28E-03* -0.24E-01 3 15 1 -0.14E-02* 0.00 1.45 QN YES 0.00 + 7 1 8 1 -38.95315039 -0.72E-04* -0.12E-01 3 15 1 -0.84E-03* 0.00 1.53 LS YES 0.00 + 8 1 8 1 -38.95316012 -0.97E-05* -0.46E-02 3 11 1 -0.60E-03* 0.00 1.05 QN YES 0.00 + 9 1 7 1 -38.95317292 -0.13E-04* -0.38E-02 1 3 2 -0.29E-03* 0.00 1.82 LS YES 0.00 + 10 1 7 1 -38.95317621 -0.33E-05* -0.74E-03 3 5 1 -0.31E-03* 0.00 1.01 QN YES 0.00 + 11 1 6 1 -38.95317675 -0.54E-06* -0.47E-03 3 9 1 -0.12E-03* 0.00 1.64 LS YES 0.00 + 12 1 6 1 -38.95317684 -0.99E-07* 0.29E-03 1 10 3 0.70E-04 0.00 1.01 QN YES 0.00 + 13 1 5 1 -38.95317687 -0.23E-07* -0.12E-03 3 13 1 -0.17E-04 0.00 1.37 QN YES 0.00 + 14 1 4 1 -38.95317687 -0.29E-08 -0.30E-04 1 10 3 -0.34E-05 0.00 1.10 QN YES 0.00 + Convergence after 14 iterations + 15 1 4 1 -38.95317687 -0.15E-09 -0.30E-04 1 10 3 -0.18E-05 0.00 1.10 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -38.953177 + conf/sym 111 2 33 Coeff Weight + 3 220 0 20 0.96690 0.93490 + 5 220 0 02 -0.07157 0.00512 + 12 u2d 0 ud 0.06210 0.00386 + 23 022 0 20 -0.05934 0.00352 + 27 u2u 0 dd -0.06084 0.00370 + 29 200 2 20 -0.20561 0.04227 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.981235 1.909612 0.021452 + sym 2: 0.088041 + sym 3: 1.976810 0.022850 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 56 + Number of determinants 62 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -38.95317687 + RASSCF energy for state 1 -38.95317687 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.466E-04 + Max non-diagonal density matrix element -0.298E-04 + Maximum BLB matrix element -0.183E-05 + (orbital pair 1, 10 in symmetry 3) + Norm of electronic gradient 0.456E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -38.95317687 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -11.2712 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9812 1.9096 0.0215 + + 1 C 1s -0.9980 0.0008 -0.0074 -0.1074 + 2 C 2s 0.0147 -0.6250 -0.6669 -1.1110 + 3 C *s -0.0022 0.0046 0.0011 -0.1047 + 4 C *s -0.0018 0.1625 -0.1088 0.2139 + 5 C 2pz -0.0073 -0.4371 0.6647 -1.2262 + 6 C *pz 0.0062 0.0168 -0.0134 0.0771 + 7 C *pz 0.0015 0.0503 0.0378 0.4056 + 8 C *d0 -0.0002 -0.0063 0.0092 -0.0422 + 9 C *d0 0.0000 -0.0191 0.0350 -0.0227 + 10 C *d2+ 0.0003 0.0127 -0.0063 0.0450 + 11 C *d2+ -0.0005 0.0139 -0.0164 0.0437 + 12 H 1s 0.0040 -0.7560 0.1958 1.4443 + 13 H *s -0.0037 0.1460 -0.0062 0.1019 + 14 H *s -0.0009 0.2291 -0.0054 -0.4006 + 15 H *py -0.0002 0.0158 -0.0034 0.0329 + 16 H *py 0.0012 0.0045 0.0022 -0.0949 + 17 H *pz -0.0002 0.0088 0.0057 0.0341 + 18 H *pz 0.0008 -0.0038 0.0132 0.0128 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0880 + + 1 C 2px 0.9442 + 2 C *px 0.1088 + 3 C *px -0.1258 + 4 C *d1+ -0.0836 + 5 C *d1+ -0.1920 + 6 H *px 0.0076 + 7 H *px 0.0242 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9768 0.0229 + + 1 C 2py 0.6900 1.4080 + 2 C *py -0.0271 0.0274 + 3 C *py -0.1153 -0.3987 + 4 C *d1- 0.0280 0.0655 + 5 C *d1- 0.0406 0.0950 + 6 H 1s 0.8569 -1.3839 + 7 H *s -0.1239 -0.2117 + 8 H *s -0.1777 0.3458 + 9 H *py -0.0091 -0.0341 + 10 H *py 0.0018 0.0818 + 11 H *pz -0.0123 -0.0305 + 12 H *pz -0.0044 0.0567 + + Von Neumann Entropy (Root 1) = 0.43604 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 1.9960 1.3956 + 2s 1.7482 0.0000 + 2px 0.0805 0.0000 + 2pz 1.4828 0.0000 + 2py 1.2549 0.0000 + *s -0.1194 -0.5352 + *px 0.0014 0.0005 + *pz -0.0384 0.0110 + *py -0.2194 0.0069 + *d2+ 0.0085 0.0000 + *d1+ 0.0051 0.0000 + *d0 0.0067 0.0000 + *d1- 0.0353 0.0000 + *d2- 0.0000 0.0000 + Total 6.2423 0.8788 + + N-E -0.2423 0.1212 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.6410 Total= 1.6410 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0001 + XX= -6.3876 XY= 0.0000 XZ= 0.0000 YY= -7.1166 + YZ= 0.0000 ZZ= -9.0012 + In traceless form (Debye*Ang) + XX= 1.6713 XY= 0.0000 XZ= 0.0000 YY= 0.5778 + YZ= 0.0000 ZZ= -2.2491 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:26:04 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:26:05 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:26:06 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson and D. L. Cooper (1996-2000) + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:00 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.10059 + 2 H 0.00000 0.87052 0.59933 + 3 H 0.00000 -0.87052 0.59933 + -------------------------------------------- + Nuclear repulsion energy = 5.988927 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 56 + Number of determinants 104 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 56 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file JOBOLD + Title:(No title given) + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 3 1 -38.95317687 0.00E+00 0.12E-04 1 10 3 -0.18E-05 0.00 0.00 SX NO 0.00 + 2 2 2 1 -38.95317687 -0.36E-10 -0.84E-05 4 8 1 0.47E-06 0.00 0.00 SX NO 0.00 + 3 2 2 1 -38.95317687 -0.14E-10 -0.57E-05 4 8 1 0.32E-06 0.00 0.00 SX NO 0.00 + 4 2 2 1 -38.95317687 -0.66E-11 -0.39E-05 4 8 1 0.22E-06 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 2 1 -38.95317687 -0.27E-11 -0.39E-05 4 8 1 0.12E-06 0.00 0.00 SX NO 0.00 + + CASVB -- summary of results : + ----------------------------- + + Number of active electrons : 6 + Number of active orbitals : 6 + Total spin : 0.0 + State symmetry : 1 + + Symmetries of active MOs : 1 1 1 2 3 3 + + Spatial VB configurations + ------------------------- + Conf. => Orbitals + 1 => 1 2 3 4 5 6 + 2 => 1 1 2 3 4 5 + 3 => 1 1 2 3 4 6 + 4 => 1 1 2 3 5 6 + 5 => 1 1 2 4 5 6 + 6 => 1 1 3 4 5 6 + 7 => 2 2 1 3 4 5 + 8 => 2 2 1 3 4 6 + 9 => 2 2 1 3 5 6 + 10 => 2 2 1 4 5 6 + 11 => 2 2 3 4 5 6 + 12 => 3 3 1 2 4 5 + 13 => 3 3 1 2 4 6 + 14 => 3 3 1 2 5 6 + 15 => 3 3 1 4 5 6 + 16 => 3 3 2 4 5 6 + 17 => 4 4 1 2 3 5 + 18 => 4 4 1 2 3 6 + 19 => 4 4 1 2 5 6 + 20 => 4 4 1 3 5 6 + 21 => 4 4 2 3 5 6 + 22 => 5 5 1 2 3 4 + 23 => 5 5 1 2 3 6 + 24 => 5 5 1 2 4 6 + 25 => 5 5 1 3 4 6 + 26 => 5 5 2 3 4 6 + 27 => 6 6 1 2 3 4 + 28 => 6 6 1 2 3 5 + 29 => 6 6 1 2 4 5 + 30 => 6 6 1 3 4 5 + 31 => 6 6 2 3 4 5 + 32 => 1 1 2 2 3 4 + 33 => 1 1 2 2 3 5 + 34 => 1 1 2 2 4 5 + 35 => 1 1 2 2 3 6 + 36 => 1 1 2 2 4 6 + 37 => 1 1 2 2 5 6 + 38 => 1 1 3 3 2 4 + 39 => 1 1 3 3 2 5 + 40 => 1 1 3 3 4 5 + 41 => 1 1 3 3 2 6 + 42 => 1 1 3 3 4 6 + 43 => 1 1 3 3 5 6 + 44 => 2 2 3 3 1 4 + 45 => 2 2 3 3 1 5 + 46 => 2 2 3 3 4 5 + 47 => 2 2 3 3 1 6 + 48 => 2 2 3 3 4 6 + 49 => 2 2 3 3 5 6 + 50 => 1 1 4 4 2 3 + 51 => 1 1 4 4 2 5 + 52 => 1 1 4 4 3 5 + 53 => 1 1 4 4 2 6 + 54 => 1 1 4 4 3 6 + 55 => 1 1 4 4 5 6 + 56 => 2 2 4 4 1 3 + 57 => 2 2 4 4 1 5 + 58 => 2 2 4 4 3 5 + 59 => 2 2 4 4 1 6 + 60 => 2 2 4 4 3 6 + 61 => 2 2 4 4 5 6 + 62 => 3 3 4 4 1 2 + 63 => 3 3 4 4 1 5 + 64 => 3 3 4 4 2 5 + 65 => 3 3 4 4 1 6 + 66 => 3 3 4 4 2 6 + 67 => 3 3 4 4 5 6 + 68 => 1 1 5 5 2 3 + 69 => 1 1 5 5 2 4 + 70 => 1 1 5 5 3 4 + 71 => 1 1 5 5 2 6 + 72 => 1 1 5 5 3 6 + 73 => 1 1 5 5 4 6 + 74 => 2 2 5 5 1 3 + 75 => 2 2 5 5 1 4 + 76 => 2 2 5 5 3 4 + 77 => 2 2 5 5 1 6 + 78 => 2 2 5 5 3 6 + 79 => 2 2 5 5 4 6 + 80 => 3 3 5 5 1 2 + 81 => 3 3 5 5 1 4 + 82 => 3 3 5 5 2 4 + 83 => 3 3 5 5 1 6 + 84 => 3 3 5 5 2 6 + 85 => 3 3 5 5 4 6 + 86 => 4 4 5 5 1 2 + 87 => 4 4 5 5 1 3 + 88 => 4 4 5 5 2 3 + 89 => 4 4 5 5 1 6 + 90 => 4 4 5 5 2 6 + 91 => 4 4 5 5 3 6 + 92 => 1 1 6 6 2 3 + 93 => 1 1 6 6 2 4 + 94 => 1 1 6 6 3 4 + 95 => 1 1 6 6 2 5 + 96 => 1 1 6 6 3 5 + 97 => 1 1 6 6 4 5 + 98 => 2 2 6 6 1 3 + 99 => 2 2 6 6 1 4 + 100 => 2 2 6 6 3 4 + 101 => 2 2 6 6 1 5 + 102 => 2 2 6 6 3 5 + 103 => 2 2 6 6 4 5 + 104 => 3 3 6 6 1 2 + 105 => 3 3 6 6 1 4 + 106 => 3 3 6 6 2 4 + 107 => 3 3 6 6 1 5 + 108 => 3 3 6 6 2 5 + 109 => 3 3 6 6 4 5 + 110 => 4 4 6 6 1 2 + 111 => 4 4 6 6 1 3 + 112 => 4 4 6 6 2 3 + 113 => 4 4 6 6 1 5 + 114 => 4 4 6 6 2 5 + 115 => 4 4 6 6 3 5 + 116 => 5 5 6 6 1 2 + 117 => 5 5 6 6 1 3 + 118 => 5 5 6 6 2 3 + 119 => 5 5 6 6 1 4 + 120 => 5 5 6 6 2 4 + 121 => 5 5 6 6 3 4 + 122 => 1 1 2 2 3 3 + 123 => 1 1 2 2 4 4 + 124 => 1 1 3 3 4 4 + 125 => 2 2 3 3 4 4 + 126 => 1 1 2 2 5 5 + 127 => 1 1 3 3 5 5 + 128 => 2 2 3 3 5 5 + 129 => 1 1 4 4 5 5 + 130 => 2 2 4 4 5 5 + 131 => 3 3 4 4 5 5 + 132 => 1 1 2 2 6 6 + 133 => 1 1 3 3 6 6 + 134 => 2 2 3 3 6 6 + 135 => 1 1 4 4 6 6 + 136 => 2 2 4 4 6 6 + 137 => 3 3 4 4 6 6 + 138 => 1 1 5 5 6 6 + 139 => 2 2 5 5 6 6 + 140 => 3 3 5 5 6 6 + 141 => 4 4 5 5 6 6 + + Number of VB configurations : 141 + VB structures : 175 + VB determinants : 400 + + -- Starting optimization - step 1 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: Davidson + Maximum number of iterations: 200 + Spin basis: Kotani + + All orbitals will be frozen. + + ------------------------------------------- + + Generate Kotani spin functions. + Maximum dimension of Davidson subspace: 175 + Converged ... residual norm: 0.64417652D-06 + Final Evb : -38.9531768700 + Number of iterations used: 2 + + -- Wavefunction summary - step 2 --------- + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + + Structure coefficients : + ------------------------ + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000 + 0.00000000 0.02343691 0.02582385 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.06084219 0.06209605 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000 -0.00066756 0.00066482 0.00000001 + -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00214462 + 0.00420103 0.01334402 0.01367045 -0.00153958 -0.00129609 0.00000000 -0.00000001 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000 + 0.00000001 0.00000000 -0.00000001 0.00000001 0.00000000 -0.00000001 -0.00074957 0.00000000 + 0.00000000 0.00000000 0.00000001 0.00000000 -0.00132745 0.00000000 0.00000000 0.00000000 + 0.00000000 -0.00000001 -0.00135237 -0.00073289 0.00000002 0.00000000 0.00000000 0.00000000 + -0.00186758 -0.00070315 0.00000000 0.00000000 0.00000000 0.00000000 -0.00184659 0.00033518 + 0.00000000 0.00000000 0.00000000 -0.00000002 0.00076132 0.00031978 0.00000000 0.00000001 + -0.00000007 0.00000001 0.00000000 0.00135112 0.00000000 0.00000000 -0.00000002 0.00000000 + 0.00000000 0.02821290 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000 -0.01917608 + -0.00492163 -0.00054376 0.00000001 0.00000000 0.00000000 0.00165769 0.00000000 0.00000001 + 0.00000000 0.00000000 0.00000000 0.00280579 0.00000000 -0.00000001 0.00000000 0.00000000 + 0.00000000 -0.00455453 -0.00000002 0.00000000 0.00000003 -0.00000001 0.00000008 0.00182753 + 0.00108703 0.00025166 0.00000000 0.00000000 -0.00000001 0.00476272 0.00162613 -0.00048089 + 0.00000000 0.00000000 0.00000000 0.03712927 0.00755423 -0.00770678 -0.00135646 -0.96690011 + 0.00834105 0.05934384 0.20560740 0.01895522 -0.01330230 0.07156812 -0.00236869 -0.00949538 + -0.01575303 -0.00128690 0.00220494 0.02616297 0.02398587 -0.00166570 -0.00631853 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Evb : -38.9531768700 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00054929 0.00066687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00370177 0.00385592 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000045 0.00000044 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000460 + 0.00001765 0.00017806 0.00018688 0.00000237 0.00000168 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000056 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000176 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000183 0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000349 0.00000049 0.00000000 0.00000000 0.00000000 0.00000000 0.00000341 0.00000011 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000058 0.00000010 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000183 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00079597 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00036772 + 0.00002422 0.00000030 0.00000000 0.00000000 0.00000000 0.00000275 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000787 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00002074 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000334 + 0.00000118 0.00000006 0.00000000 0.00000000 0.00000000 0.00002268 0.00000264 0.00000023 + 0.00000000 0.00000000 0.00000000 0.00137858 0.00005707 0.00005939 0.00000184 0.93489583 + 0.00006957 0.00352169 0.04227440 0.00035930 0.00017695 0.00512200 0.00000561 0.00009016 + 0.00024816 0.00000166 0.00000486 0.00068450 0.00057532 0.00000277 0.00003992 + VB spin only (norm 1.00000000) : + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00054929 0.00066687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00370177 0.00385592 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000045 0.00000044 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000460 + 0.00001765 0.00017806 0.00018688 0.00000237 0.00000168 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000056 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000176 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000183 0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000349 0.00000049 0.00000000 0.00000000 0.00000000 0.00000000 0.00000341 0.00000011 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000058 0.00000010 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000183 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00079597 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00036772 + 0.00002422 0.00000030 0.00000000 0.00000000 0.00000000 0.00000275 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000787 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00002074 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000334 + 0.00000118 0.00000006 0.00000000 0.00000000 0.00000000 0.00002268 0.00000264 0.00000023 + 0.00000000 0.00000000 0.00000000 0.00137858 0.00005707 0.00005939 0.00000184 0.93489583 + 0.00006957 0.00352169 0.04227440 0.00035930 0.00017695 0.00512200 0.00000561 0.00009016 + 0.00024816 0.00000166 0.00000486 0.00068450 0.00057532 0.00000277 0.00003992 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.10000000E+01 0.10158993E-14 0.72418371E-14 0.67189460E-14 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : -0.38953177E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98123553 0.00000009 0.00000023 0.00000001 0.00000000 0.00000003 + 2 0.00000009 1.90961216 -0.00000053 0.00000000 -0.00000001 -0.00000009 + 3 0.00000023 -0.00000053 0.02145171 0.00000000 0.00000001 0.00000000 + 4 0.00000001 0.00000000 0.00000000 0.08804049 -0.00000001 0.00000000 + 5 0.00000000 -0.00000001 0.00000001 -0.00000001 1.97680955 0.00000018 + 6 0.00000003 -0.00000009 0.00000000 0.00000000 0.00000018 0.02285056 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -1.00000000 -0.00000014 0.00000132 0.00000000 -0.00000002 -0.00000012 + 2 -0.00000132 0.00000011 -1.00000000 0.00000000 0.00000005 0.00000028 + 3 -0.00000012 0.00000000 0.00000028 0.00000004 -0.00000015 1.00000000 + 4 0.00000000 0.00000001 0.00000000 1.00000000 0.00000000 -0.00000004 + 5 0.00000014 -1.00000000 -0.00000011 0.00000001 -0.00000009 0.00000000 + 6 -0.00000002 -0.00000009 0.00000005 0.00000000 1.00000000 0.00000015 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98123553 1.97680955 1.90961216 0.08804049 0.02285056 0.02145171 + + Total number of structure transformations : 129 + Total number of Hamiltonian applications : 47 + Total number of 2-electron density evaluations : 0 + Total number of Hessian applications : 0 + Approximate memory usage (8-byte words) : 134154 + + CASVB completed on Fri Oct 7 2016 at 14:26:06 after 0.180 CPU seconds + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -38.953177 + conf/sym 111 2 33 Coeff Weight + 3 220 0 20 0.96690 0.93490 + 5 220 0 02 -0.07157 0.00512 + 12 u2d 0 ud 0.06210 0.00386 + 23 022 0 20 -0.05934 0.00352 + 27 u2u 0 dd -0.06084 0.00370 + 29 200 2 20 -0.20561 0.04227 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.981236 1.909612 0.021452 + sym 2: 0.088040 + sym 3: 1.976810 0.022851 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 56 + Number of determinants 104 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -38.95317687 + RASSCF energy for state 1 -38.95317687 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.423E-05 + Max non-diagonal density matrix element -0.386E-05 + Maximum BLB matrix element 0.123E-06 + (orbital pair 4, 8 in symmetry 1) + Norm of electronic gradient 0.551E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -38.95317687 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -11.2712 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9812 1.9096 0.0215 + + 1 C 1s -0.9980 0.0008 -0.0074 -0.1074 + 2 C 2s 0.0147 -0.6250 -0.6669 -1.1110 + 3 C *s -0.0022 0.0046 0.0011 -0.1047 + 4 C *s -0.0018 0.1625 -0.1088 0.2139 + 5 C 2pz -0.0073 -0.4371 0.6647 -1.2262 + 6 C *pz 0.0062 0.0168 -0.0134 0.0772 + 7 C *pz 0.0015 0.0503 0.0378 0.4056 + 8 C *d0 -0.0002 -0.0063 0.0092 -0.0422 + 9 C *d0 0.0000 -0.0191 0.0350 -0.0227 + 10 C *d2+ 0.0003 0.0127 -0.0063 0.0450 + 11 C *d2+ -0.0005 0.0139 -0.0164 0.0437 + 12 H 1s 0.0040 -0.7560 0.1958 1.4443 + 13 H *s -0.0037 0.1460 -0.0062 0.1019 + 14 H *s -0.0009 0.2291 -0.0054 -0.4006 + 15 H *py -0.0002 0.0158 -0.0034 0.0329 + 16 H *py 0.0012 0.0045 0.0022 -0.0949 + 17 H *pz -0.0002 0.0088 0.0057 0.0341 + 18 H *pz 0.0008 -0.0038 0.0132 0.0128 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0880 + + 1 C 2px 0.9442 + 2 C *px 0.1088 + 3 C *px -0.1258 + 4 C *d1+ -0.0836 + 5 C *d1+ -0.1920 + 6 H *px 0.0076 + 7 H *px 0.0242 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9768 0.0229 + + 1 C 2py 0.6900 1.4080 + 2 C *py -0.0271 0.0274 + 3 C *py -0.1153 -0.3987 + 4 C *d1- 0.0280 0.0655 + 5 C *d1- 0.0406 0.0950 + 6 H 1s 0.8569 -1.3839 + 7 H *s -0.1239 -0.2117 + 8 H *s -0.1777 0.3458 + 9 H *py -0.0091 -0.0341 + 10 H *py 0.0018 0.0818 + 11 H *pz -0.0123 -0.0305 + 12 H *pz -0.0044 0.0567 + + Von Neumann Entropy (Root 1) = 0.43604 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 1.9960 1.3956 + 2s 1.7482 0.0000 + 2px 0.0805 0.0000 + 2pz 1.4828 0.0000 + 2py 1.2549 0.0000 + *s -0.1194 -0.5352 + *px 0.0014 0.0005 + *pz -0.0384 0.0110 + *py -0.2194 0.0069 + *d2+ 0.0085 0.0000 + *d1+ 0.0051 0.0000 + *d0 0.0067 0.0000 + *d1- 0.0353 0.0000 + *d2- 0.0000 0.0000 + Total 6.2423 0.8788 + + N-E -0.2423 0.1212 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.6410 Total= 1.6410 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0001 + XX= -6.3876 XY= 0.0000 XZ= 0.0000 YY= -7.1166 + YZ= 0.0000 ZZ= -9.0012 + In traceless form (Debye*Ang) + XX= 1.6713 XY= 0.0000 XZ= 0.0000 YY= 0.5778 + YZ= 0.0000 ZZ= -2.2491 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:26:07 2016 /rc=0 --- +*** +--- Start Module: casvb at Fri Oct 7 14:26:08 2016 + + CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson and D. L. Cooper (1996-2000) + + CASVB started on Fri Oct 7 2016 at 14:26:08 + + ------- Recover RASSCF-related information -------------------------------------- + + Using JOBIPH interface file. + + ************************************************************************************************************************** + * * + * Project: * + * (No title given) * + * * + ************************************************************************************************************************** + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:00 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.10059 + 2 H 0.00000 0.87052 0.59933 + 3 H 0.00000 -0.87052 0.59933 + -------------------------------------------- + Nuclear repulsion energy = 5.988927 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 56 + Number of determinants 104 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 56 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file JOBOLD + Title:(No title given) + + Total molecular charge 0.00 + ------- RASSCF-related information recovered ------------------------------------ + + Number of active electrons : 6 + Number of active orbitals : 6 + Total spin : 0.0 + State symmetry : 1 + + Symmetries of active MOs : 1 1 1 2 3 3 + + Spatial VB configurations + ------------------------- + Conf. => Orbitals + 1 => 1 2 3 4 5 6 + + Number of VB configurations : 1 + VB structures : 5 + VB determinants : 20 + + -- Starting optimization - step 1 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + 12 orthogonalization pairs defined : + 1: 1 - 3 2: 1 - 4 3: 1 - 5 + 4: 1 - 6 5: 2 - 3 6: 2 - 4 + 7: 2 - 5 8: 2 - 6 9: 3 - 5 + 10: 3 - 6 11: 4 - 5 12: 4 - 6 + + All structures will be frozen. + + ------------------------------------------- + + Generate Kotani spin functions. + + Restoring CI vector from file JOBOLD. + CASSCF energy : -38.9531768700 + + Optimization entering local region. + Converged ... maximum update to coefficient: 0.21105137D-05 + Final Svb : 0.9977120860 + Number of iterations used: 11 + + -- Starting optimization - step 2 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + All structures will be frozen. + + ------------------------------------------- + Optimization entering local region. + Converged ... maximum update to coefficient: 0.21233036D-05 + Final Svb : 0.9983430510 + Number of iterations used: 6 + + -- Starting optimization - step 3 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + Rejecting step. + Rejecting step. + Optimization entering local region. + Converged ... maximum update to coefficient: 0.92722461D-06 + Final Svb : 0.9986201099 + Number of iterations used: 8 + + -- Wavefunction summary - step 4 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.33125558 0.33125560 -0.55645817 0.84530775 -0.55645817 -0.84530775 + 2 0.85257507 0.85257506 0.05980874 -0.04104537 0.05980874 0.04104537 + 3 -0.00005698 -0.00005699 0.20066788 0.20622420 0.20066788 -0.20622420 + 4 -0.40420971 0.40420971 0.00000000 0.00000000 0.00000000 0.00000000 + 5 0.00000000 -0.00000001 -0.77507052 0.45602498 0.77507052 0.45602498 + 6 0.00000000 0.00000000 0.21395167 0.18243595 -0.21395167 0.18243595 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.67322902 -0.13334987 0.24500690 -0.13334986 -0.24500689 + 2 0.67322902 1.00000000 -0.13334988 0.24500692 -0.13334989 -0.24500692 + 3 -0.13334987 -0.13334988 1.00000000 -0.74586974 -0.29301925 0.11703166 + 4 0.24500690 0.24500692 -0.74586974 1.00000000 -0.11703166 -0.51751668 + 5 -0.13334986 -0.13334989 -0.29301925 -0.11703166 1.00000000 0.74586975 + 6 -0.24500689 -0.24500692 0.11703166 -0.51751668 0.74586975 1.00000000 + + Structure coefficients : + ------------------------ + 0.00000000 0.00000001 0.14477206 0.00000000 -0.98946503 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9986201099 + Evb : -38.9479299088 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00000000 0.00000000 -0.02584142 0.00000000 1.02584142 + VB spin only (norm 0.38557420) : + 0.00000000 0.00000000 0.02095895 0.00000000 0.97904105 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.10000000E+01 0.22844734E-17 0.62069617E-19 0.53312302E-17 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : -0.38947930E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98370816 -0.00036001 0.00016853 0.00000000 0.00000000 0.00000000 + 2 -0.00036001 1.91089694 -0.00014638 0.00000000 0.00000000 0.00000000 + 3 0.00016853 -0.00014638 0.01952303 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.08727838 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 1.97858660 0.00007614 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00007614 0.02000690 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -0.99998777 0.00000000 0.00494439 0.00000000 0.00000000 -0.00008579 + 2 0.00494439 0.00000000 0.99998777 0.00000000 0.00000000 0.00007738 + 3 -0.00008617 0.00000000 -0.00007695 0.00000000 -0.00000001 0.99999999 + 4 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.00000000 -1.00000000 0.00000000 0.00000000 -0.00003887 0.00000000 + 6 0.00000000 -0.00003887 0.00000000 0.00000000 1.00000000 0.00000001 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98370995 1.97858660 1.91089517 0.08727838 0.02000690 0.01952300 + + Total number of structure transformations : 85 + Total number of Hamiltonian applications : 2 + Total number of 2-electron density evaluations : 50 + Total number of Hessian applications : 362 + Total number of pure orbital Hessian applications : 342 + Total number of pure CI Hessian applications : 20 + Approximate memory usage (8-byte words) : 10856 + + CASVB completed on Fri Oct 7 2016 at 14:26:08 after 0.070 CPU seconds +--- Stop Module: casvb at Fri Oct 7 14:26:08 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:26:09 2016 /rc=0 --- +--- Module auto spent 9 seconds diff --git a/test/examples/test008.input.out b/test/examples/test008.input.out new file mode 100644 index 0000000000000000000000000000000000000000..4f3255c5f730f160c689ddb42af09280d318f69f --- /dev/null +++ b/test/examples/test008.input.out @@ -0,0 +1,1954 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test008.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test008.input.11912 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:26:09 2016 + +++ --------- Input file --------- + + &SEWARD &END + symmetry + x y + basis set + C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline + 6. 2 + 10 4 + 8236.00000000 + 1235.00000000 + 280.80000000 + 79.27000000 + 25.59000000 + 8.99700000 + 3.31900000 + 0.90590000 + 0.36430000 + 0.12850000 + 0.00053100 -0.00011300 0.00000000 0.00000000 + 0.00410800 -0.00087800 0.00000000 0.00000000 + 0.02108700 -0.00454000 0.00000000 0.00000000 + 0.08185300 -0.01813300 0.00000000 0.00000000 + 0.23481700 -0.05576000 0.00000000 0.00000000 + 0.43440100 -0.12689500 0.00000000 0.00000000 + 0.34612900 -0.17035200 0.00000000 0.00000000 + 0.03937800 0.14038200 1.00000000 0.00000000 + -0.00898300 0.59868400 0.00000000 0.00000000 + 0.00238500 0.39538900 0.00000000 1.00000000 + 5 3 + 18.71000000 + 4.13300000 + 1.20000000 + 0.38270000 + 0.12090000 + 0.01403100 0.00000000 0.00000000 + 0.08686600 0.00000000 0.00000000 + 0.29021600 0.00000000 0.00000000 + 0.50100800 1.00000000 0.00000000 + 0.34340600 0.00000000 1.00000000 + 2 2 + 1.09700000 + 0.31800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 + C 0.000000 0.000000 -0.190085345 + end of basis + basis set + H.cc-pvtz.dunning.5s2p.3s2p. / inline + 1. 1 + 5 3 + 33.87000000 + 5.09500000 + 1.15900000 + 0.32580000 + 0.10270000 + 0.00606800 0.00000000 0.00000000 + 0.04530800 0.00000000 0.00000000 + 0.20282200 0.00000000 0.00000000 + 0.50390300 1.00000000 0.00000000 + 0.38342100 0.00000000 1.00000000 + 2 2 + 1.40700000 + 0.38800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 + H 0.00000000 1.645045225 1.132564974 + end of basis + &SCF &END + occupied + 3 0 1 0 + &RASSCF &END + inactive + 1 0 0 0 + ras2 + 3 1 2 0 + nactel + 6 0 0 + symmetry + 2 + spin + 3 + lumorb + &CASVB &END + crit + energy + guess + aobasis + orb 1 + -0.00394020 -0.71976600 -0.05681390 0.23516610 + -0.58031700 0.03282640 0.12269980 -0.01141660 + -0.01341120 0.02300480 0.02366390 -0.02952710 + -0.05636440 -0.39547960 0.19651680 0.10142010 + 0.03275530 -0.02278760 0.00989050 -0.00628660 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.63756060 + -0.00530570 -0.14193620 0.03132920 0.04408610 + 0.29550030 -0.19497290 -0.07650840 -0.02247550 + 0.03796390 -0.01256100 0.00919260 0.00000000 + 0.00000000 0.00000000 0.00000000 + orb 2 + 0.02059600 -0.13060010 0.03891300 0.03337090 + -0.03697890 -0.00806670 -0.08510060 0.01156470 + -0.00221900 0.00030440 0.00115070 0.00797210 + 0.01413390 -1.09020770 0.09943740 0.32466810 + 0.00384790 0.03050670 -0.00225680 -0.01602810 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.22988640 + -0.03678790 -0.01703270 -0.00321170 0.00124920 + 1.33902650 -0.08761300 -0.34755060 -0.00238550 + -0.03176820 -0.00489920 -0.01442220 0.00000000 + 0.00000000 0.00000000 0.00000000 + orb 3 + -0.00394020 -0.71976610 -0.05681390 0.23516610 + -0.58031700 0.03282640 0.12269980 -0.01141660 + -0.01341120 0.02300480 0.02366390 -0.02952710 + -0.05636440 -0.39547960 0.19651680 0.10142010 + 0.03275530 -0.02278760 0.00989050 -0.00628660 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 -0.63756060 + 0.00530570 0.14193620 -0.03132920 -0.04408610 + -0.29550030 0.19497290 0.07650840 0.02247550 + -0.03796390 0.01256100 -0.00919260 0.00000000 + 0.00000000 0.00000000 0.00000000 + orb 4 + 0.02059600 -0.13060010 0.03891300 0.03337090 + -0.03697890 -0.00806670 -0.08510060 0.01156470 + -0.00221900 0.00030440 0.00115070 0.00797210 + 0.01413390 -1.09020770 0.09943740 0.32466810 + 0.00384790 0.03050670 -0.00225680 -0.01602810 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 -0.22988640 + 0.03678790 0.01703270 0.00321170 -0.00124920 + -1.33902650 0.08761300 0.34755060 0.00238550 + 0.03176820 0.00489920 0.01442220 0.00000000 + 0.00000000 0.00000000 0.00000000 + orb 5 + -0.00084600 -0.67879550 0.01061510 -0.11030940 + 0.50592150 -0.00942700 0.05903430 0.00749290 + 0.02412850 -0.00018550 -0.00472310 -0.00190090 + 0.02217300 -0.15644130 0.08903020 0.14343740 + 0.00316510 0.00495250 0.01220510 0.01639060 + -0.39327610 -0.03819740 0.02984340 0.03036680 + 0.07564890 -0.00614280 -0.01103280 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + orb 6 + -0.00084600 -0.67879550 0.01061510 -0.11030940 + 0.50592150 -0.00942700 0.05903430 0.00749290 + 0.02412850 -0.00018550 -0.00472310 -0.00190090 + 0.02217300 -0.15644130 0.08903020 0.14343740 + 0.00316510 0.00495250 0.01220510 0.01639060 + 0.39327610 0.03819740 -0.02984340 -0.03036680 + -0.07564890 0.00614280 0.01103280 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + endguess + optim + report + maxiter 2 + optim + orbperm + 1 3 5 2 4 6 + endoptim + report + couple + rumer + optim + report + couple + serber + optim + report + couple + kotani + optim + report + crit + overlap + maxiter + 50 + optim + fixstruc + all + endoptim + report + optim + projcas + endoptim + report + optim + vbweights + all + ciweights + all + scorr + report + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:26:09 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:26:09 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVTZ.DUNNING.10S5P2D.4S3P2D...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 4 X + p 5 3 X + d 2 2 X + Basis set label:H.CC-PVTZ.DUNNING.5S2P.3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 5 3 X + p 2 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 -0.190085 0.000000 0.000000 -0.100589 + 2 H 0.000000 1.645045 1.132565 0.000000 0.870520 0.599328 + 3 H 0.000000 -1.645045 1.132565 0.000000 -0.870520 0.599328 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H 3 H + 1 C 0.000000 + 2 H 2.110824 0.000000 + 3 H 2.110824 3.290090 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H 3 H + 1 C 0.000000 + 2 H 1.117000 0.000000 + 3 H 1.117000 1.741041 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H 1 C 3 H 102.40 + + + Nuclear Potential Energy 5.98892689 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 18 7 12 4 + +--- Stop Module: seward at Fri Oct 7 14:26:10 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:26:11 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:26:11 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:10 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.10059 + 2 H 0.00000 0.87052 0.59933 + 3 H 0.00000 -0.87052 0.59933 + -------------------------------------------- + Nuclear repulsion energy = 5.988927 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 0 1 0 + Secondary orbitals 15 7 11 4 + Deleted orbitals 0 0 0 0 + Total number of orbitals 18 7 12 4 + Number of basis functions 18 7 12 4 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -38.79696225 -63.11353611 18.32764698 0.00E+00 0.20E+00* 0.10E+00* 0.45E+01 0.32E+02 NoneDa 0. + 2 -38.88697807 -63.53627892 18.66037396 -0.90E-01* 0.45E-01* 0.22E-01* 0.16E+01 0.20E+01 Damp 0. + 3 -38.89102275 -63.48279150 18.60284186 -0.40E-02* 0.13E-01* 0.22E-01* 0.22E+00 0.10E+01 QNRc2D 0. + 4 -38.89151397 -63.49238785 18.61194699 -0.49E-03* 0.78E-02* 0.29E-02* 0.36E-01 0.73E-01 QNRc2D 0. + 5 -38.89159189 -63.48511318 18.60459440 -0.78E-04* 0.54E-03* 0.35E-03* 0.13E-01 0.22E-01 QNRc2D 0. + 6 -38.89159263 -63.48776641 18.60724689 -0.74E-06* 0.32E-03* 0.85E-04 0.20E-02 0.44E-02 QNRc2D 0. + 7 -38.89159275 -63.48737523 18.60685559 -0.12E-06* 0.50E-04* 0.15E-04 0.56E-03 0.13E-03 QNRc2D 0. + 8 -38.89159275 -63.48734018 18.60682054 -0.24E-08* 0.51E-05 0.19E-05 0.11E-03 0.30E-04 QNRc2D 0. + 9 -38.89159275 -63.48734189 18.60682225 -0.42E-10 0.17E-05 0.50E-06 0.14E-04 0.34E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -38.8915927543 + One-electron energy -63.4873418949 + Two-electron energy 18.6068222533 + Nuclear repulsion energy 5.9889268874 + Kinetic energy (interpolated) 38.8293483888 + Virial theorem 1.0016030237 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000005039 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -11.2927 -0.8881 -0.3944 0.1506 0.4454 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C 1s -0.9982 0.0100 -0.0025 0.0110 -0.0220 + 2 C 2s 0.0043 -0.7921 -0.4343 -0.2934 -0.2667 + 3 C *s -0.0018 0.0073 -0.0036 0.0015 0.0397 + 4 C *s -0.0008 0.1091 -0.1484 -2.4363 -1.7749 + 5 C 2pz -0.0078 -0.2021 0.7666 -0.2230 0.4263 + 6 C *pz 0.0070 0.0026 -0.0233 -0.1402 0.1657 + 7 C *pz 0.0026 0.0529 0.0382 -0.8736 -2.0979 + 8 C *d0 -0.0003 -0.0039 0.0085 0.0021 0.0209 + 9 C *d0 0.0001 -0.0106 0.0351 -0.0548 -0.1282 + 10 C *d2+ 0.0003 0.0114 -0.0057 -0.0067 -0.0132 + 11 C *d2+ -0.0005 0.0118 -0.0082 0.1015 0.0560 + 12 H 1s -0.0017 -0.6544 0.3998 0.0253 0.0603 + 13 H *s -0.0026 0.1380 -0.0453 0.2207 1.2730 + 14 H *s 0.0012 0.2167 -0.0796 2.4093 0.7553 + 15 H *py 0.0000 0.0148 -0.0092 0.0290 0.0101 + 16 H *py 0.0014 0.0068 -0.0056 -0.2044 -0.2221 + 17 H *pz -0.0001 0.0108 0.0021 0.0161 -0.0091 + 18 H *pz 0.0009 0.0035 0.0115 -0.1145 -0.0164 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy 0.0490 0.4998 + Occ. No. 0.0000 0.0000 + + 1 C 2px 0.6739 0.7335 + 2 C *px -0.0575 0.5626 + 3 C *px 0.4321 -1.4457 + 4 C *d1+ 0.0031 0.0185 + 5 C *d1+ 0.0445 -0.0463 + 6 H *px 0.0133 -0.0176 + 7 H *px 0.0090 0.1898 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.5617 0.2168 0.3795 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2py 0.6757 0.4375 0.0894 + 2 C *py -0.0195 0.0859 -0.1577 + 3 C *py -0.1005 1.2828 -1.9288 + 4 C *d1- 0.0279 -0.0092 0.0422 + 5 C *d1- 0.0432 0.1309 -0.3180 + 6 H 1s 0.8456 -0.1316 0.2827 + 7 H *s -0.1225 0.0216 1.5239 + 8 H *s -0.1764 -3.1341 0.3659 + 9 H *py -0.0102 -0.0213 -0.0193 + 10 H *py -0.0020 0.1468 -0.1484 + 11 H *pz -0.0135 -0.0224 0.0005 + 12 H *pz -0.0089 0.1112 -0.1498 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 1.9964 1.3753 + 2s 1.7703 0.0000 + 2px 0.0000 0.0000 + 2pz 1.5273 0.0000 + 2py 1.2338 0.0000 + *s -0.1007 -0.5369 + *px 0.0000 0.0000 + *pz -0.0121 0.0128 + *py -0.1882 0.0096 + *d2+ 0.0067 0.0000 + *d1+ 0.0000 0.0000 + *d0 0.0061 0.0000 + *d1- 0.0386 0.0000 + *d2- 0.0000 0.0000 + Total 6.2782 0.8609 + + N-E -0.2782 0.1391 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.9126 Total= 1.9126 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0001 + XX= -6.3205 XY= 0.0000 XZ= 0.0000 YY= -7.1388 + YZ= 0.0000 ZZ= -9.2714 + In traceless form (Debye*Ang) + XX= 1.8846 XY= 0.0000 XZ= 0.0000 YY= 0.6572 + YZ= 0.0000 ZZ= -2.5418 +--- Stop Module: scf at Fri Oct 7 14:26:11 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:26:12 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:26:12 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.10059 + 2 H 0.00000 0.87052 0.59933 + 3 H 0.00000 -0.87052 0.59933 + -------------------------------------------- + Nuclear repulsion energy = 5.988927 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 1.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 51 + Number of determinants 65 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 51 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 1 MO space 2 weight is 0.274520 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 2 of symmetry 3 MO space 2 weight is 0.342032 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 3 MO space 3 weight is 0.409598 + 1 1 44 1 -38.87513728 0.00E+00 0.77E+00* 1 2 2 -0.12E+00* 0.00 0.00 SX NO 0.00 + 2 1 10 1 -38.94964308 -0.75E-01* -0.70E-01 1 2 2 -0.30E-01* 0.00 0.00 SX NO 0.00 + 3 1 9 1 -38.95494310 -0.53E-02* -0.34E-01 1 5 2 0.76E-02* 0.00 0.00 SX NO 0.00 + 4 1 8 1 -38.95560997 -0.67E-03* -0.20E-01 1 5 2 0.26E-02* 0.00 0.00 SX NO 0.00 + 5 1 8 1 -38.95577355 -0.16E-03* -0.25E-01 2 15 1 0.88E-03* 0.00 2.37 LS YES 0.00 + 6 1 8 1 -38.95585509 -0.82E-04* -0.97E-02 1 5 2 -0.15E-02* 0.00 1.11 QN YES 0.00 + 7 1 7 1 -38.95588047 -0.25E-04* -0.93E-02 1 5 2 -0.84E-03* 0.00 2.00 LS YES 0.00 + 8 1 7 1 -38.95588890 -0.84E-05* 0.19E-02 1 6 3 0.39E-03* 0.00 1.04 QN YES 0.00 + 9 1 6 1 -38.95589025 -0.14E-05* -0.65E-03 1 6 3 0.13E-03* 0.00 1.21 QN YES 0.00 + 10 1 6 1 -38.95589037 -0.12E-06* -0.17E-03 1 5 2 0.37E-04 0.00 1.17 QN YES 0.00 + 11 1 5 1 -38.95589038 -0.97E-08 -0.57E-04 1 10 3 0.11E-04 0.00 1.17 QN YES 0.00 + Convergence after 11 iterations + 12 1 5 1 -38.95589038 -0.80E-09 -0.57E-04 1 6 3 -0.19E-05 0.00 1.17 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -38.955890 + conf/sym 111 2 33 Coeff Weight + 4 2u0 u 20 0.98597 0.97213 + 8 2u0 u 02 -0.07565 0.00572 + 39 0u2 u 20 0.05014 0.00251 + 44 uuu d 20 -0.05151 0.00265 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.980775 1.001251 0.021636 + sym 2: 1.000000 + sym 3: 1.970256 0.026082 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 1.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 51 + Number of determinants 65 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -38.95589038 + RASSCF energy for state 1 -38.95589038 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.170E-03 + Max non-diagonal density matrix element -0.571E-04 + Maximum BLB matrix element -0.190E-05 + (orbital pair 1, 6 in symmetry 3) + Norm of electronic gradient 0.593E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -38.95589038 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -11.2448 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9808 1.0013 0.0216 + + 1 C 1s -0.9984 0.0045 -0.0086 -0.1180 + 2 C 2s 0.0084 -0.7327 -0.5464 -1.2564 + 3 C *s -0.0023 0.0073 -0.0024 -0.1206 + 4 C *s -0.0025 0.1139 -0.0541 0.3081 + 5 C 2pz 0.0016 -0.2723 0.7802 -0.9509 + 6 C *pz 0.0000 0.0132 0.0214 -0.0101 + 7 C *pz -0.0007 0.0482 -0.0321 0.1608 + 8 C *d0 0.0000 -0.0011 -0.0043 0.0253 + 9 C *d0 0.0000 -0.0033 -0.0059 0.0214 + 10 C *d2+ 0.0001 0.0114 -0.0092 0.0162 + 11 C *d2+ -0.0003 0.0110 -0.0282 -0.0012 + 12 H 1s 0.0032 -0.7085 0.3382 1.6026 + 13 H *s -0.0016 0.1451 -0.0579 0.0440 + 14 H *s 0.0000 0.2263 -0.0710 -0.4619 + 15 H *py -0.0002 0.0143 -0.0065 0.0169 + 16 H *py 0.0004 0.0025 0.0014 -0.0594 + 17 H *pz -0.0001 0.0092 0.0031 0.0125 + 18 H *pz 0.0005 0.0009 0.0199 -0.0285 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.0000 + + 1 C 2px 0.9395 + 2 C *px 0.0175 + 3 C *px 0.0387 + 4 C *d1+ -0.0036 + 5 C *d1+ -0.0029 + 6 H *px 0.0108 + 7 H *px 0.0194 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9703 0.0261 + + 1 C 2py 0.6838 1.3281 + 2 C *py -0.0334 0.1450 + 3 C *py -0.1085 -0.3281 + 4 C *d1- 0.0217 0.0289 + 5 C *d1- 0.0235 0.1165 + 6 H 1s 0.8623 -1.4605 + 7 H *s -0.1136 -0.2489 + 8 H *s -0.1788 0.3731 + 9 H *py -0.0096 -0.0141 + 10 H *py 0.0014 0.0938 + 11 H *pz -0.0123 -0.0127 + 12 H *pz -0.0080 0.0929 + + Von Neumann Entropy (Root 1) = 1.18711 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 1.9967 1.3868 + 2s 1.5262 0.0000 + 2px 0.9388 0.0000 + 2pz 0.9095 0.0000 + 2py 1.2454 0.0000 + *s -0.1690 -0.5361 + *px 0.0467 0.0072 + *pz -0.0463 0.0094 + *py -0.2207 0.0049 + *d2+ 0.0079 0.0000 + *d1+ 0.0000 0.0000 + *d0 0.0002 0.0000 + *d1- 0.0200 0.0000 + *d2- 0.0000 0.0000 + Total 6.2555 0.8723 + + N-E -0.2555 0.1277 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.6179 Total= 0.6179 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0001 + XX= -8.0882 XY= 0.0000 XZ= 0.0000 YY= -6.9438 + YZ= 0.0000 ZZ= -6.8415 + In traceless form (Debye*Ang) + XX= -1.1956 XY= 0.0000 XZ= 0.0000 YY= 0.5211 + YZ= 0.0000 ZZ= 0.6745 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H + 1s 0.0000 -0.0556 + 2s 0.2939 0.0000 + 2px 0.9331 0.0000 + 2pz 0.7089 0.0000 + 2py 0.0863 0.0000 + *s 0.0140 0.0080 + *px 0.0465 0.0072 + *pz -0.0068 0.0039 + *py -0.0069 0.0002 + *d2+ 0.0028 0.0000 + *d1+ 0.0000 0.0000 + *d0 -0.0001 0.0000 + *d1- 0.0013 0.0000 + *d2- 0.0000 0.0000 + Total 2.0728 -0.0364 + + Total electronic spin= 2.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:26:13 2016 /rc=0 --- +*** +--- Start Module: casvb at Fri Oct 7 14:26:14 2016 + + CASVB (Valence bond MCSCF) Authors: T. Thorsteinsson and D. L. Cooper (1996-2000) + + CASVB started on Fri Oct 7 2016 at 14:26:14 + + ------- Recover RASSCF-related information -------------------------------------- + + Using JOBIPH interface file. + + ************************************************************************************************************************** + * * + * Project: * + * (No title given) * + * * + ************************************************************************************************************************** + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.10059 + 2 H 0.00000 0.87052 0.59933 + 3 H 0.00000 -0.87052 0.59933 + -------------------------------------------- + Nuclear repulsion energy = 5.988927 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 1.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 6 10 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 7 12 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 51 + Number of determinants 65 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 51 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file JOBOLD + Title:(No title given) + + Total molecular charge 0.00 + ------- RASSCF-related information recovered ------------------------------------ + + Number of active electrons : 6 + Number of active orbitals : 6 + Total spin : 1.0 + State symmetry : 2 + + Symmetries of active MOs : 1 1 1 2 3 3 + + Spatial VB configurations + ------------------------- + Conf. => Orbitals + 1 => 1 2 3 4 5 6 + + Number of VB configurations : 1 + VB structures : 9 + VB determinants : 15 + + -- Starting optimization - step 1 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + + Generate Kotani spin functions. + Rejecting step. + Rejecting step. + Rejecting step. + Rejecting step. + Rejecting step. + Optimization entering local region. + Converged ... maximum update to coefficient: 0.28780104D-06 + Final Evb : -38.9518074286 + Number of iterations used: 17 + + -- Wavefunction summary - step 2 --------- + + Restoring CI vector from file JOBOLD. + CASSCF energy : -38.9558903786 + + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.85598152 0.63492678 0.85598156 0.63492678 0.42752064 -0.00000028 + 2 0.10901056 -0.09705169 0.10901055 -0.09705172 0.90395560 -0.00000015 + 3 0.18654125 -0.20183557 0.18654124 -0.20183555 0.00950632 -0.00000003 + 4 0.00000003 -0.00000001 0.00000000 0.00000000 -0.00000006 1.00000000 + 5 0.43429118 0.70797438 -0.43429111 -0.70797438 0.00000003 -0.00000034 + 6 0.17890186 -0.21326892 -0.17890186 0.21326892 -0.00000001 -0.00000002 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.76456809 0.55877065 0.22594246 0.46626381 -0.00000038 + 2 0.76456809 1.00000000 0.22594252 -0.09342272 0.18179519 -0.00000041 + 3 0.55877065 0.22594252 1.00000000 0.76456808 0.46626379 -0.00000011 + 4 0.22594246 -0.09342272 0.76456808 1.00000000 0.18179513 0.00000008 + 5 0.46626381 0.18179519 0.46626379 0.18179513 1.00000000 -0.00000032 + 6 -0.00000038 -0.00000041 -0.00000011 0.00000008 -0.00000032 1.00000000 + + Structure coefficients : + ------------------------ + 0.01946791 -0.08734965 0.06176547 -0.10698100 -0.07141355 0.05049706 -0.08746342 -0.09927342 + 0.97548768 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9987449939 + Evb : -38.9518074286 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + -0.00003661 0.00140567 0.00070283 0.00210850 -0.00252923 -0.00126462 -0.00379384 -0.01087741 + 1.01428471 + VB spin only (norm 0.63371459) : + 0.00037900 0.00762996 0.00381497 0.01144493 0.00509990 0.00254995 0.00764985 0.00985521 + 0.95157622 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.51296993E-15 0.10000000E+01 0.15507441E-14 0.64068973E-15 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951807E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98256749 -0.00338463 -0.00121664 0.00000000 0.00000000 -0.00000001 + 2 -0.00338463 1.00092225 -0.00227582 0.00000000 0.00000002 -0.00000001 + 3 -0.00121664 -0.00227582 0.02059906 -0.00000002 -0.00000001 0.00000000 + 4 0.00000000 0.00000000 -0.00000002 1.00000000 0.00000000 0.00000001 + 5 0.00000000 0.00000002 -0.00000001 0.00000000 1.97100398 0.00046138 + 6 -0.00000001 -0.00000001 0.00000000 0.00000001 0.00046138 0.02490721 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -0.99999387 -0.00000013 0.00344498 -0.00000001 0.00000000 -0.00062412 + 2 0.00344642 -0.00000002 0.99999136 -0.00000076 -0.00000001 -0.00232363 + 3 0.00061611 0.00000000 -0.00232577 -0.00000001 -0.00000048 -0.99999711 + 4 0.00000000 0.00000000 0.00000076 1.00000000 0.00000001 -0.00000002 + 5 0.00000013 -0.99999997 -0.00000002 0.00000000 0.00023708 0.00000000 + 6 0.00000000 -0.00023708 -0.00000001 0.00000001 -0.99999997 0.00000048 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98257990 1.97100409 1.00091589 1.00000000 0.02490710 0.02059302 + + -- Starting optimization - step 3 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: dFletch + Maximum number of iterations: 2 + Spin basis: Kotani + + ------------------------------------------- + + Permuting orbitals : + 1 3 5 2 4 6 + Converged ... maximum update to coefficient: 0.13120881D-06 + Final Evb : -38.9518074286 + Number of iterations used: 1 + + -- Wavefunction summary - step 4 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.85598152 0.85598156 0.42752064 0.63492678 0.63492678 -0.00000028 + 2 0.10901056 0.10901055 0.90395560 -0.09705169 -0.09705172 -0.00000015 + 3 0.18654125 0.18654124 0.00950632 -0.20183557 -0.20183555 -0.00000003 + 4 0.00000003 0.00000000 -0.00000006 -0.00000001 0.00000000 1.00000000 + 5 0.43429118 -0.43429111 0.00000003 0.70797438 -0.70797438 -0.00000034 + 6 0.17890186 -0.17890186 -0.00000001 -0.21326892 0.21326892 -0.00000002 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.55877065 0.46626381 0.76456809 0.22594246 -0.00000038 + 2 0.55877065 1.00000000 0.46626379 0.22594252 0.76456808 -0.00000011 + 3 0.46626381 0.46626379 1.00000000 0.18179519 0.18179513 -0.00000032 + 4 0.76456809 0.22594252 0.18179519 1.00000000 -0.09342272 -0.00000041 + 5 0.22594246 0.76456808 0.18179513 -0.09342272 1.00000000 0.00000008 + 6 -0.00000038 -0.00000011 -0.00000032 -0.00000041 0.00000008 1.00000000 + + Structure coefficients : + ------------------------ + 0.08944291 0.11547024 0.04399382 0.00000003 -0.80171574 -0.20770381 -0.34794348 -0.35975348 + 0.20088529 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9987449939 + Evb : -38.9518074286 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00135160 0.00225266 0.00057613 0.00000000 0.52518898 0.05590789 0.18524933 0.16772363 + 0.06174978 + VB spin only (norm 0.63371459) : + 0.00800003 0.01333338 0.00193546 0.00000000 0.64274813 0.04314087 0.12106467 0.12942257 + 0.04035490 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.51296993E-15 0.10000000E+01 0.15507441E-14 0.64068973E-15 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951807E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98256749 -0.00338463 -0.00121664 0.00000000 0.00000000 -0.00000001 + 2 -0.00338463 1.00092225 -0.00227582 0.00000000 0.00000002 -0.00000001 + 3 -0.00121664 -0.00227582 0.02059906 -0.00000002 -0.00000001 0.00000000 + 4 0.00000000 0.00000000 -0.00000002 1.00000000 0.00000000 0.00000001 + 5 0.00000000 0.00000002 -0.00000001 0.00000000 1.97100398 0.00046138 + 6 -0.00000001 -0.00000001 0.00000000 0.00000001 0.00046138 0.02490721 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -0.99999387 -0.00000013 0.00344498 -0.00000001 0.00000000 -0.00062412 + 2 0.00344642 -0.00000002 0.99999136 -0.00000076 -0.00000001 -0.00232363 + 3 0.00061611 0.00000000 -0.00232577 -0.00000001 -0.00000048 -0.99999711 + 4 0.00000000 0.00000000 0.00000076 1.00000000 0.00000001 -0.00000002 + 5 0.00000013 -0.99999997 -0.00000002 0.00000000 0.00023708 0.00000000 + 6 0.00000000 -0.00023708 -0.00000001 0.00000001 -0.99999997 0.00000048 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98257990 1.97100409 1.00091589 1.00000000 0.02490710 0.02059302 + + -- Starting optimization - step 5 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: dFletch + Maximum number of iterations: 2 + Spin basis: Rumer + + ------------------------------------------- + + Changing spin basis : Kotani --> Rumer + + Generate Kotani spin functions. + + Generate Rumer spin functions. + Converged ... maximum update to coefficient: 0.76987669D-07 + Final Evb : -38.9518074286 + Number of iterations used: 1 + + -- Wavefunction summary - step 6 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.85598152 0.85598156 0.42752064 0.63492678 0.63492678 -0.00000028 + 2 0.10901056 0.10901055 0.90395560 -0.09705169 -0.09705172 -0.00000015 + 3 0.18654125 0.18654124 0.00950632 -0.20183557 -0.20183555 -0.00000003 + 4 0.00000003 0.00000000 -0.00000006 -0.00000001 0.00000000 1.00000000 + 5 0.43429118 -0.43429111 0.00000003 0.70797438 -0.70797438 -0.00000034 + 6 0.17890186 -0.17890186 -0.00000001 -0.21326892 0.21326892 -0.00000002 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.55877065 0.46626381 0.76456809 0.22594246 -0.00000038 + 2 0.55877065 1.00000000 0.46626379 0.22594252 0.76456808 -0.00000011 + 3 0.46626381 0.46626379 1.00000000 0.18179519 0.18179513 -0.00000032 + 4 0.76456809 0.22594252 0.18179519 1.00000000 -0.09342272 -0.00000041 + 5 0.22594246 0.76456808 0.18179513 -0.09342272 1.00000000 0.00000008 + 6 -0.00000038 -0.00000011 -0.00000032 -0.00000041 0.00000008 1.00000000 + + Structure coefficients : + ------------------------ + -0.89926545 -0.84948614 -0.78966098 -0.77578097 -0.94904485 0.12348458 0.24696908 0.27712863 + 0.13856436 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9987449939 + Evb : -38.9518074286 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + -0.27642366 0.47354687 0.48546507 -0.23846597 0.45774421 0.03795771 -0.00243228 0.06260805 + 0.00000000 + VB spin only (norm 0.63371459) : + -0.18064920 0.34998684 0.31726252 -0.15584295 0.53477669 0.02480624 0.00852478 0.10113507 + 0.00000001 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.51296993E-15 0.10000000E+01 0.15507441E-14 0.64068973E-15 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951807E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98256749 -0.00338463 -0.00121664 0.00000000 0.00000000 -0.00000001 + 2 -0.00338463 1.00092225 -0.00227582 0.00000000 0.00000002 -0.00000001 + 3 -0.00121664 -0.00227582 0.02059906 -0.00000002 -0.00000001 0.00000000 + 4 0.00000000 0.00000000 -0.00000002 1.00000000 0.00000000 0.00000001 + 5 0.00000000 0.00000002 -0.00000001 0.00000000 1.97100398 0.00046138 + 6 -0.00000001 -0.00000001 0.00000000 0.00000001 0.00046138 0.02490721 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -0.99999387 -0.00000013 0.00344498 -0.00000001 0.00000000 -0.00062412 + 2 0.00344642 -0.00000002 0.99999136 -0.00000076 -0.00000001 -0.00232363 + 3 0.00061611 0.00000000 -0.00232577 -0.00000001 -0.00000048 -0.99999711 + 4 0.00000000 0.00000000 0.00000076 1.00000000 0.00000001 -0.00000002 + 5 0.00000013 -0.99999997 -0.00000002 0.00000000 0.00023708 0.00000000 + 6 0.00000000 -0.00023708 -0.00000001 0.00000001 -0.99999997 0.00000048 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98257990 1.97100409 1.00091589 1.00000000 0.02490710 0.02059302 + + -- Starting optimization - step 7 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: dFletch + Maximum number of iterations: 2 + Spin basis: Serber + + ------------------------------------------- + + Changing spin basis : Rumer --> Serber + + Generate Serber spin functions. + Converged ... maximum update to coefficient: 0.12151307D-06 + Final Evb : -38.9518074286 + Number of iterations used: 1 + + -- Wavefunction summary - step 8 --------- + + Generate Serber spin functions. + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.85598152 0.85598156 0.42752064 0.63492678 0.63492678 -0.00000028 + 2 0.10901056 0.10901055 0.90395560 -0.09705169 -0.09705172 -0.00000015 + 3 0.18654125 0.18654124 0.00950632 -0.20183557 -0.20183555 -0.00000003 + 4 0.00000003 0.00000000 -0.00000006 -0.00000001 0.00000000 1.00000000 + 5 0.43429118 -0.43429111 0.00000003 0.70797438 -0.70797438 -0.00000034 + 6 0.17890186 -0.17890186 -0.00000001 -0.21326892 0.21326892 -0.00000002 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.55877065 0.46626381 0.76456809 0.22594246 -0.00000038 + 2 0.55877065 1.00000000 0.46626379 0.22594252 0.76456808 -0.00000011 + 3 0.46626381 0.46626379 1.00000000 0.18179519 0.18179513 -0.00000032 + 4 0.76456809 0.22594252 0.18179519 1.00000000 -0.09342272 -0.00000041 + 5 0.22594246 0.76456808 0.18179513 -0.09342272 1.00000000 0.00000008 + 6 -0.00000038 -0.00000011 -0.00000032 -0.00000041 0.00000008 1.00000000 + + Structure coefficients : + ------------------------ + 0.20088529 0.20088529 0.36493910 -0.28409465 -0.39679606 0.44891350 -0.35975348 -0.45717266 + 0.08944291 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9987449939 + Evb : -38.9518074286 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.06174978 0.06174978 0.08244592 0.12349954 0.12102323 0.16303453 0.16772363 0.21742197 + 0.00135160 + VB spin only (norm 0.63371459) : + 0.04035490 0.04035490 0.13318055 0.08070977 0.15744711 0.20152333 0.12942257 0.20900684 + 0.00800003 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.51296993E-15 0.10000000E+01 0.15507441E-14 0.64068973E-15 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951807E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98256749 -0.00338463 -0.00121664 0.00000000 0.00000000 -0.00000001 + 2 -0.00338463 1.00092225 -0.00227582 0.00000000 0.00000002 -0.00000001 + 3 -0.00121664 -0.00227582 0.02059906 -0.00000002 -0.00000001 0.00000000 + 4 0.00000000 0.00000000 -0.00000002 1.00000000 0.00000000 0.00000001 + 5 0.00000000 0.00000002 -0.00000001 0.00000000 1.97100398 0.00046138 + 6 -0.00000001 -0.00000001 0.00000000 0.00000001 0.00046138 0.02490721 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -0.99999387 -0.00000013 0.00344498 -0.00000001 0.00000000 -0.00062412 + 2 0.00344642 -0.00000002 0.99999136 -0.00000076 -0.00000001 -0.00232363 + 3 0.00061611 0.00000000 -0.00232577 -0.00000001 -0.00000048 -0.99999711 + 4 0.00000000 0.00000000 0.00000076 1.00000000 0.00000001 -0.00000002 + 5 0.00000013 -0.99999997 -0.00000002 0.00000000 0.00023708 0.00000000 + 6 0.00000000 -0.00023708 -0.00000001 0.00000001 -0.99999997 0.00000048 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98257990 1.97100409 1.00091589 1.00000000 0.02490710 0.02059302 + + -- Starting optimization - step 9 -------- + + Energy-based optimization (Evb). + + Optimization algorithm: dFletch + Maximum number of iterations: 2 + Spin basis: Kotani + + ------------------------------------------- + + Changing spin basis : Serber --> Kotani + + Generate Kotani spin functions. + Converged ... maximum update to coefficient: 0.13120875D-06 + Final Evb : -38.9518074286 + Number of iterations used: 1 + + -- Wavefunction summary - step 10 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.85598152 0.85598156 0.42752064 0.63492678 0.63492678 -0.00000028 + 2 0.10901056 0.10901055 0.90395560 -0.09705169 -0.09705172 -0.00000015 + 3 0.18654125 0.18654124 0.00950632 -0.20183557 -0.20183555 -0.00000003 + 4 0.00000003 0.00000000 -0.00000006 -0.00000001 0.00000000 1.00000000 + 5 0.43429118 -0.43429111 0.00000003 0.70797438 -0.70797438 -0.00000034 + 6 0.17890186 -0.17890186 -0.00000001 -0.21326892 0.21326892 -0.00000002 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.55877065 0.46626381 0.76456809 0.22594246 -0.00000038 + 2 0.55877065 1.00000000 0.46626379 0.22594252 0.76456808 -0.00000011 + 3 0.46626381 0.46626379 1.00000000 0.18179519 0.18179513 -0.00000032 + 4 0.76456809 0.22594252 0.18179519 1.00000000 -0.09342272 -0.00000041 + 5 0.22594246 0.76456808 0.18179513 -0.09342272 1.00000000 0.00000008 + 6 -0.00000038 -0.00000011 -0.00000032 -0.00000041 0.00000008 1.00000000 + + Structure coefficients : + ------------------------ + 0.08944291 0.11547024 0.04399382 0.00000003 -0.80171574 -0.20770381 -0.34794348 -0.35975348 + 0.20088529 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9987449939 + Evb : -38.9518074286 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00135160 0.00225266 0.00057613 0.00000000 0.52518898 0.05590789 0.18524933 0.16772363 + 0.06174978 + VB spin only (norm 0.63371459) : + 0.00800003 0.01333338 0.00193546 0.00000000 0.64274813 0.04314087 0.12106467 0.12942257 + 0.04035490 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.51296993E-15 0.10000000E+01 0.15507441E-14 0.64068973E-15 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951807E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98256749 -0.00338463 -0.00121664 0.00000000 0.00000000 -0.00000001 + 2 -0.00338463 1.00092225 -0.00227582 0.00000000 0.00000002 -0.00000001 + 3 -0.00121664 -0.00227582 0.02059906 -0.00000002 -0.00000001 0.00000000 + 4 0.00000000 0.00000000 -0.00000002 1.00000000 0.00000000 0.00000001 + 5 0.00000000 0.00000002 -0.00000001 0.00000000 1.97100398 0.00046138 + 6 -0.00000001 -0.00000001 0.00000000 0.00000001 0.00046138 0.02490721 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -0.99999387 -0.00000013 0.00344498 -0.00000001 0.00000000 -0.00062412 + 2 0.00344642 -0.00000002 0.99999136 -0.00000076 -0.00000001 -0.00232363 + 3 0.00061611 0.00000000 -0.00232577 -0.00000001 -0.00000048 -0.99999711 + 4 0.00000000 0.00000000 0.00000076 1.00000000 0.00000001 -0.00000002 + 5 0.00000013 -0.99999997 -0.00000002 0.00000000 0.00023708 0.00000000 + 6 0.00000000 -0.00023708 -0.00000001 0.00000001 -0.99999997 0.00000048 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98257990 1.97100409 1.00091589 1.00000000 0.02490710 0.02059302 + + -- Starting optimization - step 11 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + All structures will be frozen. + + ------------------------------------------- + + Restoring CI vector from file JOBOLD. + Optimization entering local region. + Converged ... maximum update to coefficient: 0.22431725D-05 + Final Svb : 0.9987695921 + Number of iterations used: 5 + + -- Wavefunction summary - step 12 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.87358845 0.87358853 0.42118233 0.60454541 0.60454530 -0.00000001 + 2 0.11171872 0.11171870 0.90690840 -0.09664567 -0.09664566 -0.00000003 + 3 0.18155482 0.18155482 0.01107217 -0.19891575 -0.19891575 0.00000000 + 4 0.00000000 0.00000000 -0.00000006 0.00000000 0.00000000 1.00000000 + 5 0.40157841 -0.40157825 -0.00000001 0.73502479 -0.73502487 0.00000002 + 6 0.17359372 -0.17359370 -0.00000001 -0.21296843 0.21296843 -0.00000001 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.61720014 0.47126887 0.73941274 0.22301242 -0.00000001 + 2 0.61720014 1.00000000 0.47126889 0.22301270 0.73941263 -0.00000002 + 3 0.47126887 0.47126889 1.00000000 0.16477264 0.16477261 -0.00000009 + 4 0.73941274 0.22301270 0.16477264 1.00000000 -0.17123411 0.00000001 + 5 0.22301242 0.73941263 0.16477261 -0.17123411 1.00000000 -0.00000002 + 6 -0.00000001 -0.00000002 -0.00000009 0.00000001 -0.00000002 1.00000000 + + Structure coefficients : + ------------------------ + 0.08944291 0.11547024 0.04399382 0.00000003 -0.80171574 -0.20770381 -0.34794348 -0.35975348 + 0.20088529 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9987695921 + Evb : -38.9517503687 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00128956 0.00214926 0.00055143 0.00000000 0.50804780 0.05429100 0.20309850 0.16287295 + 0.06769951 + VB spin only (norm 0.67691498) : + 0.00800003 0.01333338 0.00193546 0.00000000 0.64274813 0.04314087 0.12106467 0.12942257 + 0.04035490 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.31203979E-16 0.10000000E+01 0.13809045E-15 0.40418632E-15 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951750E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98313959 -0.00005867 0.00010199 0.00000000 0.00000000 0.00000000 + 2 -0.00005867 1.00109297 -0.00014265 0.00000000 0.00000000 0.00000000 + 3 0.00010199 -0.00014265 0.01977759 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 -0.00000001 + 5 0.00000000 0.00000000 0.00000000 0.00000000 1.97192901 0.00000325 + 6 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000325 0.02406083 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -1.00000000 0.00000000 0.00005976 0.00000000 0.00000000 0.00005194 + 2 0.00005975 0.00000000 0.99999999 -0.00000014 0.00000000 -0.00014536 + 3 -0.00005195 0.00000000 -0.00014535 0.00000000 0.00000004 -0.99999999 + 4 0.00000000 0.00000000 -0.00000014 -1.00000000 0.00000001 0.00000000 + 5 0.00000000 1.00000000 0.00000000 0.00000000 -0.00000167 0.00000000 + 6 0.00000000 0.00000167 0.00000000 0.00000001 1.00000000 0.00000004 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98313960 1.97192901 1.00109299 1.00000000 0.02406083 0.01977756 + + -- Starting optimization - step 13 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Casproj: Yes + Spin basis: Kotani + + ------------------------------------------- + + Restoring CI vector from file JOBOLD. + Optimization entering local region. + Converged ... maximum update to coefficient: 0.25230680D-04 + Final Svb : 0.9987026063 + Number of iterations used: 5 + + -- Wavefunction summary - step 14 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.84214436 0.84214438 0.37169572 0.64350415 0.64350412 0.00000004 + 2 0.10779251 0.10779249 0.92832462 -0.09538186 -0.09538187 0.00000007 + 3 0.18593078 0.18593081 0.00746262 -0.20062945 -0.20062943 0.00000000 + 4 0.00000000 0.00000001 -0.00000010 0.00000000 0.00000000 1.00000000 + 5 0.45809945 -0.45809940 0.00000006 0.70099621 -0.70099624 -0.00000004 + 6 0.18640897 -0.18640893 -0.00000004 -0.21250140 0.21250141 0.00000002 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.51079324 0.41447544 0.77585256 0.21282490 0.00000004 + 2 0.51079324 1.00000000 0.41447540 0.21282498 0.77585253 0.00000007 + 3 0.41447544 0.41447540 1.00000000 0.14914523 0.14914511 -0.00000001 + 4 0.77585256 0.21282498 0.14914523 1.00000000 -0.07310511 -0.00000001 + 5 0.21282490 0.77585253 0.14914511 -0.07310511 1.00000000 0.00000005 + 6 0.00000004 0.00000007 -0.00000001 -0.00000001 0.00000005 1.00000000 + + Structure coefficients : + ------------------------ + 0.07509319 0.09694489 0.04394396 0.00000000 -0.67007768 -0.18302066 -0.34134202 -0.31700108 + 0.19707392 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9986663718 + Evb : -38.9515976311 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00128150 0.00213584 0.00064797 0.00000000 0.50698952 0.05568155 0.19966423 0.16704464 + 0.06655474 + VB spin only (norm 0.55299406) : + 0.00746578 0.01244297 0.00255666 0.00000000 0.59446236 0.04434803 0.15426009 0.13304408 + 0.05142003 + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.23315533E-16 0.10000000E+01 0.72670393E-15 0.40766128E-14 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951598E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98310471 0.00107320 0.00298886 0.00000000 0.00000000 0.00000003 + 2 0.00107320 1.00122558 -0.00039611 0.00000000 0.00000001 -0.00000005 + 3 0.00298886 -0.00039611 0.01998332 0.00000000 -0.00000005 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000003 + 5 0.00000000 0.00000001 -0.00000005 0.00000000 1.97233439 -0.00368339 + 6 0.00000003 -0.00000005 0.00000000 0.00000003 -0.00368339 0.02335200 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -0.99999824 0.00000002 0.00109176 0.00000000 -0.00000002 -0.00152272 + 2 -0.00109238 0.00000001 -0.99999932 -0.00000001 0.00000005 0.00040534 + 3 -0.00152228 -0.00000003 0.00040701 0.00000000 0.00000016 0.99999876 + 4 0.00000000 0.00000000 -0.00000001 1.00000000 -0.00000003 0.00000000 + 5 0.00000002 0.99999821 0.00000001 0.00000000 0.00188989 0.00000003 + 6 -0.00000001 -0.00188989 0.00000005 0.00000003 0.99999821 -0.00000016 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98311043 1.97234135 1.00122457 1.00000000 0.02334503 0.01997861 + + -- Starting optimization - step 15 -------- + + Overlap-based optimization (Svb). + + Optimization algorithm: dFletch + Maximum number of iterations: 50 + Spin basis: Kotani + + ------------------------------------------- + + Restoring CI vector from file JOBOLD. + Optimization entering local region. + Converged ... maximum update to coefficient: 0.44186792D-05 + Final Svb : 0.9987844738 + Number of iterations used: 6 + + -- Wavefunction summary - step 16 --------- + + Restoring CI vector from file JOBOLD. + + Orbital coefficients : + ---------------------- + 1 2 3 4 5 6 + 1 0.88575264 0.88575259 0.44436711 0.59145444 0.59145443 0.00000001 + 2 0.11482102 0.11482104 0.89575082 -0.09750132 -0.09750133 0.00000002 + 3 0.18007305 0.18007304 0.01297460 -0.19764094 -0.19764092 0.00000000 + 4 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000 1.00000000 + 5 0.37702033 -0.37702045 -0.00000007 0.74567963 -0.74567965 0.00000000 + 6 0.16639637 -0.16639638 -0.00000001 -0.21348320 0.21348320 0.00000000 + + Overlap between orbitals : + -------------------------- + 1 2 3 4 5 6 + 1 1.00000000 0.66033574 0.49878672 0.72271088 0.23148376 0.00000001 + 2 0.66033574 1.00000000 0.49878677 0.23148366 0.72271093 0.00000001 + 3 0.49878672 0.49878677 1.00000000 0.17292166 0.17292173 0.00000001 + 4 0.72271088 0.23148366 0.17292166 1.00000000 -0.20322641 0.00000000 + 5 0.23148376 0.72271093 0.17292173 -0.20322641 1.00000000 0.00000000 + 6 0.00000001 0.00000001 0.00000001 0.00000000 0.00000000 1.00000000 + + Structure coefficients : + ------------------------ + 0.08926016 0.11523440 0.03279986 -0.00000001 -0.81459810 -0.20591790 -0.32920251 -0.35666024 + 0.19006515 + + Saving VB wavefunction to file VBWFN. + + Saving VB CI vector to file JOBIPH. + + Svb : 0.9987844738 + Evb : -38.9517081954 + + Chirgwin-Coulson weights of structures : + ---------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00122378 0.00203963 0.00037808 0.00000000 0.50765622 0.05372145 0.20536236 0.16116437 + 0.06845412 + VB spin only (norm 0.75733964) : + 0.00796738 0.01327897 0.00107583 0.00000000 0.66357007 0.04240218 0.10837429 0.12720653 + 0.03612476 + + Inverse-overlap weights of structures : + --------------------------------------- + VB spin+space (norm 0.19582777) : + 0.00388586 0.00669851 0.00037862 0.00000000 0.65680074 0.03670516 0.11415720 0.14412564 + 0.03724828 + + Weights of Lowdin-orthogonalized structures : + --------------------------------------------- + VB spin+space (norm 1.00000000) : + 0.00115875 0.00192088 0.00056186 0.00000001 0.42063262 0.06957151 0.24116939 0.16296016 + 0.10202484 + + Expectation values of (s(i)+s(j))**2 + Lower triangle uses SPIN function with Snorm= 0.75733964 + Upper triangle uses FULL function with Snorm= 1.00000000 + 1 2 3 4 5 6 + 1 0.00000000 1.45236705 1.54019592 -0.05876354 1.60107916 1.60300637 + 2 1.71100190 0.00000000 1.54019592 1.60107916 -0.05876355 1.60300638 + 3 1.67172365 1.67172368 0.00000000 1.47058363 1.47058364 1.99504195 + 4 0.07105102 1.25998570 1.31972098 0.00000000 1.45236705 1.39401042 + 5 1.25998571 0.07105103 1.31972095 1.71100190 0.00000000 1.39401043 + 6 1.72007183 1.72007185 1.99644071 1.24822456 1.24822453 0.00000000 + + Weights of CASSCF configurations in VB basis (c_res=c_cas-Svb*c_vb) : + --------------------------------------------------------------------- + Sum of inverse-overlap weights : + c_cas : 0.14772774D-02 expected : 0.10000000D+01 + c_res : 0.45957843D-03 expected : 0.24295749D-02 + + Conf. => Orbitals Chirgwin-Coulson Lowdin Inverse + c_cas c_res c_cas c_res c_cas c_res + 1 => 1 2 3 4 5 6 0.11033405D+01 -0.42036864D-10 0.30353674D+00 0.15732822D-04 0.70089278D+00 0.93646172D-04 + 2 => 1 1 2 3 4 5 0.31683291D-17 0.56073333D-18 0.56045727D-18 0.17900053D-18 0.30053902D-17 0.23471107D-19 + 3 => 1 1 2 3 4 6 0.17445783D-01 0.23854734D-04 0.11646444D-01 0.29941844D-04 0.75632491D-02 0.59066481D-04 + 4 => 1 1 2 3 5 6 -0.25910676D-01 0.99813456D-05 0.80330986D-01 0.52792464D-05 0.13125331D-02 0.10250451D-04 + 5 => 1 1 2 4 5 6 -0.30964045D-02 0.61192014D-04 0.39506647D-02 0.31280581D-04 0.40694914D-02 0.31781386D-04 + 6 => 1 1 3 4 5 6 -0.46500574D-01 0.13866419D-03 0.15084241D-01 0.11547288D-03 0.33717181D-01 0.26332006D-03 + 7 => 2 2 1 3 4 5 -0.40571345D-17 -0.34414766D-18 0.20110964D-17 0.36086520D-19 0.18754986D-17 0.14647026D-19 + 8 => 2 2 1 3 4 6 -0.25910697D-01 0.99813606D-05 0.80330986D-01 0.52792500D-05 0.13125352D-02 0.10250467D-04 + 9 => 2 2 1 3 5 6 0.17445780D-01 0.23854698D-04 0.11646439D-01 0.29941825D-04 0.75632475D-02 0.59066469D-04 + 10 => 2 2 1 4 5 6 -0.30964158D-02 0.61192043D-04 0.39506648D-02 0.31280588D-04 0.40694920D-02 0.31781391D-04 + + Accumulated weights: Chirgwin-Coulson Lowdin Inverse + c_cas c_res c_cas c_res c_cas c_res + For ionicity 0 : 0.11033405D+01 -0.42036864D-10 0.30353674D+00 0.15732822D-04 0.70089278D+00 0.93646172D-04 + For ionicity 1 : -0.16531966D+00 0.11544089D-02 0.53532994D+00 0.11006649D-02 0.21095613D+00 0.16474978D-02 + For ionicity 2 : 0.61979142D-01 0.12751660D-02 0.16113332D+00 0.13131772D-02 0.88151085D-01 0.68843091D-03 + Total all : 0.10000000D+01 0.24295749D-02 0.10000000D+01 0.24295749D-02 0.10000000D+01 0.24295749D-02 + + + Symmetry contributions to total VB wavefunction : + ------------------------------------------------- + Irreps 1 to 4 : 0.15973274E-18 0.10000000E+01 0.17304098E-17 0.15607092E-15 + + Energies for components > 1d-10 : + --------------------------------- + Irreps 1 to 4 : 0.00000000E+00 -0.38951708E+02 0.00000000E+00 0.00000000E+00 + + One-electron density : + ---------------------- + 1 2 3 4 5 6 + 1 1.98326837 0.00000553 0.00011411 0.00000000 0.00000000 0.00000000 + 2 0.00000553 1.00106511 -0.00015134 0.00000000 0.00000000 0.00000000 + 3 0.00011411 -0.00015134 0.01968200 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 1.97181576 -0.00002381 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002381 0.02416875 + + Natural orbitals : + ------------------ + 1 2 3 4 5 6 + 1 -1.00000000 0.00000008 -0.00000561 0.00000000 0.00000000 0.00005811 + 2 -0.00000562 0.00000000 0.99999999 0.00000000 0.00000000 -0.00015421 + 3 -0.00005811 0.00000000 -0.00015421 0.00000000 -0.00000013 -0.99999999 + 4 0.00000000 0.00000000 0.00000000 -1.00000000 0.00000000 0.00000000 + 5 0.00000008 1.00000000 0.00000000 0.00000000 -0.00001223 0.00000000 + 6 0.00000000 -0.00001223 0.00000000 0.00000000 -1.00000000 0.00000013 + + Occupation numbers : + -------------------- + 1 2 3 4 5 6 + 1 1.98326838 1.97181576 1.00106514 1.00000000 0.02416875 0.01968197 + + Total number of structure transformations : 1396 + Total number of Hamiltonian applications : 487 + Total number of 2-electron density evaluations : 53 + Total number of Hessian applications : 693 + Total number of pure orbital Hessian applications : 218 + Total number of pure CI Hessian applications : 28 + Approximate memory usage (8-byte words) : 14057 + + CASVB completed on Fri Oct 7 2016 at 14:26:17 after 1.630 CPU seconds +--- Stop Module: casvb at Fri Oct 7 14:26:17 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:26:17 2016 /rc=0 --- +--- Module auto spent 8 seconds diff --git a/test/examples/test009.input.out b/test/examples/test009.input.out new file mode 100644 index 0000000000000000000000000000000000000000..8ae911a893d7758eef6959c046718cf2d7d1643c --- /dev/null +++ b/test/examples/test009.input.out @@ -0,0 +1,2645 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test009.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test009.input.5312 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:26:17 2016 + +++ --------- Input file --------- + + >export MOLCASDISK=1 + &SEWARD &END + Title + HF molecule + Symmetry + X Y + Basis set + F.ANO-L...4s3p2d. + F 0.00000 0.00000 1.73300 + End of basis + Basis set + H.ANO-L...3s2p. + H 0.00000 0.00000 0.00000 + End of basis + &SCF &END + Title + HF molecule + Occupied + 3 1 1 0 + &RASSCF &END + Title + HF molecule + Symmetry + 1 + Spin + 1 + nActEl + 6 0 0 + CIroot + 1 1 + 1 + Inactive + 2 0 0 0 + Ras2 + 2 2 2 0 + LumOrb + Thrs + 1.0E-10 1.0E-7 1.0E-7 + Iter + 50,25 + &CASPT2 &END + Title + Hydrogen fluoride + MaxIterations + 20 + IPEA + 0.0 + >>LINK -force $Project.ScfOrb INPORB + &MOTRA &END + Title + HF molecule + LumOrb + &GUGA &END + Title + HF molecule + Electrons + 8 + Spin + 1 + Symmetry + 4 + Inactive + 2 1 1 0 + Active + 0 0 0 0 + CiAll + 1 + &MRCI &END + Title + HF molecule + SDCI + &CPF &END + Title + HF molecule + Mcpf + !ln -fs $Project.RasOrb RASORB + &RASSCF &END + Title + HF molecule + Symmetry + 1 + Spin + 1 + nActEl + 0 0 0 + CIroot + 1 1 + 1 + Inactive + 3 1 1 0 + LumOrb + OutOrbitals + Canonical + Thrs + 1.0E-10 1.0E-7 1.0E-7 + Iter + 50,25 + &MOTRA &END + Title + HF molecule + LumOrb + Frozen + 1 0 0 0 + !rm INPORB + !ln -fs $Project.RasOrb INPORB + &CCSDT &END + Title + Hydrogen fluoride + CCT + Iterations + 20 + Triply + 2 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:26:18 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:26:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + HF molecule + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:F.ANO-L...4S3P2D...... + + Valence basis set: + ================== + Associated Effective Charge 9.000000 au + Associated Actual Charge 9.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + Basis set label:H.ANO-L...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 F 0.000000 0.000000 1.733000 0.000000 0.000000 0.917064 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + + Nuclear Potential Energy 5.19330641 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 16 7 7 2 + +--- Stop Module: seward at Fri Oct 7 14:26:18 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:26:19 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:26:19 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + HF molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:18 2016 + + + Title: + HF molecule + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 F 0.00000 0.00000 0.91706 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 5.193306 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 13 6 6 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 16 7 7 2 + Number of basis functions 16 7 7 2 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -99.96723444 -150.74657186 45.58603102 0.00E+00 0.14E+00* 0.12E+00* 0.44E+01 0.40E+02 NoneDa 0. + 2 -100.06207875 -150.18901506 44.93362990 -0.95E-01* 0.48E-01* 0.33E-01* 0.82E+00 0.35E+00 Damp 0. + 3 -100.06631322 -150.82684301 45.56722338 -0.42E-02* 0.22E-01* 0.33E-01* 0.14E+00 0.26E+00 QNRc2D 0. + 4 -100.06740445 -150.57040745 45.30969659 -0.11E-02* 0.51E-02* 0.30E-02* 0.38E-01 0.38E-01 QNRc2D 0. + 5 -100.06748438 -150.58229729 45.32150651 -0.80E-04* 0.28E-02* 0.10E-02* 0.82E-02 0.56E-02 QNRc2D 0. + 6 -100.06749604 -150.58686995 45.32606750 -0.12E-04* 0.26E-03* 0.15E-03* 0.31E-02 0.37E-02 QNRc2D 0. + 7 -100.06749623 -150.58699197 45.32618933 -0.19E-06* 0.67E-04* 0.37E-04 0.27E-03 0.10E-03 QNRc2D 0. + 8 -100.06749624 -150.58689098 45.32608833 -0.98E-08* 0.71E-05 0.33E-05 0.41E-04 0.51E-04 QNRc2D 0. + 9 -100.06749624 -150.58689488 45.32609223 -0.12E-09 0.45E-06 0.30E-06 0.55E-05 0.36E-05 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -100.0674962440 + One-electron energy -150.5868948812 + Two-electron energy 45.3260922321 + Nuclear repulsion energy 5.1933064051 + Kinetic energy (interpolated) 100.0077549051 + Virial theorem 1.0005973671 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000003003 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -26.2968 -1.6016 -0.7695 0.0409 0.2498 0.3880 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 F 1s -0.9998 -0.0032 0.0208 0.0307 0.1933 -0.2176 + 2 F 2s 0.0015 0.9583 0.3347 0.3401 1.3201 -1.6235 + 3 F 3s 0.0015 0.0348 0.0581 0.2506 1.3488 -0.8112 + 4 F 4s 0.0004 0.0112 0.0151 0.1345 0.5908 -0.1760 + 5 F 2pz -0.0002 -0.0891 0.7884 -0.1084 0.0439 0.8904 + 6 F 3pz -0.0011 0.0047 -0.0449 -0.0007 -0.4773 1.2997 + 7 F 4pz 0.0006 0.0022 -0.0180 -0.0064 -0.1261 0.3558 + 8 F 3d0 0.0003 0.0095 -0.0287 -0.0157 0.0291 -0.0805 + 9 F 4d0 0.0002 -0.0011 -0.0023 -0.0142 0.0238 -0.0793 + 10 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 F 4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 H 1s -0.0024 0.0811 -0.3579 -0.6654 -1.1516 2.3788 + 13 H 2s -0.0005 -0.0618 0.0590 -0.9976 -1.0694 0.3679 + 14 H 3s 0.0003 0.0394 -0.0344 -0.3026 -0.0942 -0.6240 + 15 H 2pz -0.0008 0.0049 -0.0198 0.0482 -1.0954 0.5043 + 16 H 3pz -0.0003 -0.0244 0.0177 -0.0003 -0.7356 0.3116 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy -0.6497 0.3523 + Occ. No. 2.0000 0.0000 + + 1 F 2px -0.9884 0.4371 + 2 F 3px -0.0120 -0.0806 + 3 F 4px 0.0142 -0.1368 + 4 F 3d1+ 0.0224 -0.0423 + 5 F 4d1+ 0.0080 -0.0459 + 6 H 2px -0.0282 -0.7955 + 7 H 3px 0.0085 -0.6188 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.6497 0.3523 + Occ. No. 2.0000 0.0000 + + 1 F 2py 0.9884 -0.4371 + 2 F 3py 0.0120 0.0806 + 3 F 4py -0.0142 0.1368 + 4 F 3d1- -0.0224 0.0423 + 5 F 4d1- -0.0080 0.0459 + 6 H 2py 0.0282 0.7955 + 7 H 3py -0.0085 0.6188 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + F H + 1s 1.9995 0.4325 + 2s 1.9973 0.0313 + 2px 1.9742 0.0253 + 2pz 1.5302 0.0036 + 2py 1.9742 0.0253 + 3s -0.0068 0.0002 + 3px 0.0005 -0.0023 + 3pz -0.0092 0.0104 + 3py 0.0005 -0.0023 + 4s -0.0004 0.0000 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0015 0.0000 + 3d0 0.0089 0.0000 + 3d1- 0.0015 0.0000 + 3d2- 0.0000 0.0000 + 4px 0.0005 0.0000 + 4pz 0.0022 0.0000 + 4py 0.0005 0.0000 + 4d2+ 0.0000 0.0000 + 4d1+ 0.0003 0.0000 + 4d0 0.0004 0.0000 + 4d1- 0.0003 0.0000 + 4d2- 0.0000 0.0000 + Total 9.4761 0.5239 + + N-E -0.4761 0.4761 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + F H + Nuclear 9.0000 1.0000 + Electronic -9.4526 -0.5474 + + Total -0.4526 0.4526 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + F :E H :E 1.000 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 3.954 lone pair electrons. + NBO located 2.000 electrons involved in 1 bonds. + The remaining 0.046 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9305 Total= 1.9305 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.8709 + XX= -5.7368 XY= 0.0000 XZ= 0.0000 YY= -5.7368 + YZ= 0.0000 ZZ= -3.3615 + In traceless form (Debye*Ang) + XX= -1.1877 XY= 0.0000 XZ= 0.0000 YY= -1.1877 + YZ= 0.0000 ZZ= 2.3753 +--- Stop Module: scf at Fri Oct 7 14:26:20 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:26:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:26:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + HF molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:18 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 F 0.00000 0.00000 0.91706 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 5.193306 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 4 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 2 + Number of active orbitals 6 + Number of secondary orbitals 24 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 2 0 0 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 5 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 16 7 7 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 55 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-06 + Threshold for max BLB element 0.100E-06 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 21 1 -100.07296614 0.00E+00 0.84E+00* 1 6 2 -0.77E-02* 0.00 0.00 SX NO 0.00 + 2 1 25 1 -100.10924223 -0.36E-01* -0.46E+00* 1 6 2 -0.23E-01* 0.00 0.00 SX NO 0.00 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 1 MO space 2 weight is 0.118327 + 3 1 27 1 -100.12454925 -0.15E-01* -0.53E+00* 3 5 1 0.25E-01* 0.00 0.00 SX NO 0.00 + 4 1 14 1 -100.15223716 -0.28E-01* -0.29E+00* 3 12 1 0.27E-01* 0.00 0.00 SX NO 0.00 + 5 1 12 1 -100.16391507 -0.12E-01* 0.72E-01* 3 12 1 0.17E-01* 0.00 0.76 QN YES 0.00 + 6 1 10 1 -100.16600442 -0.21E-02* -0.30E-01* 3 12 1 0.10E-01* 0.00 1.40 QN YES 0.00 + 7 1 9 1 -100.16624205 -0.24E-03* -0.94E-02* 3 12 1 0.24E-02* 0.00 1.17 QN YES 0.00 + 8 1 9 1 -100.16625877 -0.17E-04* -0.11E-01* 2 4 1 -0.65E-03* 0.00 1.71 QN YES 0.00 + 9 1 9 1 -100.16627077 -0.12E-04* -0.87E-02* 3 12 1 -0.90E-03* 0.00 1.56 QN YES 0.00 + 10 1 8 1 -100.16627791 -0.71E-05* -0.50E-02* 3 12 1 -0.11E-02* 0.00 1.59 LS YES 0.00 + 11 1 9 1 -100.16627907 -0.12E-05* 0.16E-02* 3 12 1 -0.12E-02* 0.00 1.03 QN YES 0.00 + 12 1 9 1 -100.16628072 -0.16E-05* 0.13E-02* 3 12 1 -0.56E-03* 0.00 1.81 LS YES 0.00 + 13 1 8 1 -100.16628114 -0.42E-06* -0.52E-03* 3 8 1 -0.10E-03* 0.00 1.01 QN YES 0.00 + 14 1 7 1 -100.16628121 -0.72E-07* -0.29E-03* 2 13 1 -0.82E-04* 0.00 1.56 LS YES 0.00 + 15 1 7 1 -100.16628122 -0.91E-08* -0.37E-04* 2 13 1 -0.95E-04* 0.00 0.90 QN YES 0.00 + 16 1 5 1 -100.16628122 -0.45E-08* -0.18E-04* 2 13 1 -0.12E-04* 0.00 1.19 QN YES 0.00 + 17 1 4 1 -100.16628122 -0.29E-09* 0.47E-05* 2 13 1 -0.35E-05* 0.00 1.15 QN YES 0.00 + 18 1 3 1 -100.16628122 -0.22E-10 -0.13E-05* 2 7 1 0.55E-06* 0.00 1.01 QN YES 0.00 + 19 1 2 1 -100.16628122 -0.82E-12 -0.13E-05* 2 13 1 -0.33E-06* 0.00 2.50 QN YES 0.00 + 20 1 2 1 -100.16628122 -0.14E-12 0.34E-06* 2 13 1 0.33E-06* 0.00 0.66 QN YES 0.00 + 21 1 1 1 -100.16628122 -0.28E-13 0.18E-07 2 13 1 -0.46E-07 0.00 0.60 QN YES 0.00 + Convergence after 21 iterations + 22 1 1 1 -100.16628122 0.00E+00 0.18E-07 2 13 1 -0.30E-07 0.00 0.60 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -100.166281 + conf/sym 11 22 33 Coeff Weight + 8 20 20 20 -0.98703 0.97424 + 10 20 20 02 0.05107 0.00261 + 13 ud 20 ud 0.06607 0.00437 + 16 02 20 20 0.07723 0.00597 + 21 20 ud ud 0.06607 0.00437 + 24 ud ud 20 0.06607 0.00437 + 36 20 02 20 0.05107 0.00261 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.978129 0.022280 + sym 2: 1.984751 0.015045 + sym 3: 1.984751 0.015045 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 4 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 2 + Number of active orbitals 6 + Number of secondary orbitals 24 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 2 0 0 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 5 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 16 7 7 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -100.16628122 + RASSCF energy for state 1 -100.16628122 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.215E-07 + Max non-diagonal density matrix element 0.182E-07 + Maximum BLB matrix element -0.305E-07 + (orbital pair 2, 13 in symmetry 1) + Norm of electronic gradient 0.836E-07 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -100.16628122 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 + Energy -26.3043 -1.4882 0.0000 0.0000 0.0620 + Occ. No. 2.0000 2.0000 1.9781 0.0223 0.0000 + + 1 F 1s -0.9997 0.0049 0.0233 0.0357 -0.0495 + 2 F 2s 0.0012 1.0117 -0.0566 0.3515 -0.4481 + 3 F 3s 0.0016 0.0514 0.0473 -0.0728 -0.4330 + 4 F 4s 0.0003 0.0150 0.0100 0.0365 -0.2196 + 5 F 2pz 0.0011 0.2256 0.7540 -0.5163 0.0060 + 6 F 3pz -0.0012 -0.0140 -0.0536 0.5171 0.1068 + 7 F 4pz 0.0006 -0.0050 -0.0121 -0.1782 0.0359 + 8 F 3d0 0.0003 -0.0026 -0.0294 -0.0270 0.0035 + 9 F 4d0 0.0002 -0.0021 -0.0013 -0.0507 0.0054 + 10 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 F 4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 H 1s -0.0030 -0.0643 -0.3795 -0.6587 0.6676 + 13 H 2s -0.0003 -0.0325 0.0760 0.1431 1.1666 + 14 H 3s 0.0002 0.0226 -0.0444 -0.0811 0.3490 + 15 H 2pz -0.0008 -0.0022 -0.0201 -0.0346 0.1210 + 16 H 3pz -0.0002 -0.0150 0.0235 -0.0095 0.1039 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9848 0.0150 + + 1 F 2px -0.9850 0.0696 + 2 F 3px -0.0199 -0.9156 + 3 F 4px 0.0060 0.2933 + 4 F 3d1+ 0.0230 0.0731 + 5 F 4d1+ 0.0087 0.0663 + 6 H 2px -0.0345 -0.0811 + 7 H 3px 0.0056 0.0291 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9848 0.0150 + + 1 F 2py 0.9850 -0.0696 + 2 F 3py 0.0199 0.9156 + 3 F 4py -0.0060 -0.2933 + 4 F 3d1- -0.0230 -0.0731 + 5 F 4d1- -0.0087 -0.0663 + 6 H 2py 0.0345 0.0811 + 7 H 3py -0.0056 -0.0291 + + Von Neumann Entropy (Root 1) = 0.21602 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + F H + 1s 1.9996 0.4624 + 2s 1.9907 0.0301 + 2px 1.9516 0.0319 + 2pz 1.5035 0.0042 + 2py 1.9516 0.0319 + 3s -0.0081 -0.0001 + 3px 0.0142 -0.0017 + 3pz -0.0021 0.0089 + 3py 0.0142 -0.0017 + 4s -0.0004 0.0000 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0018 0.0000 + 3d0 0.0088 0.0000 + 3d1- 0.0018 0.0000 + 3d2- 0.0000 0.0000 + 4px 0.0014 0.0000 + 4pz 0.0024 0.0000 + 4py 0.0014 0.0000 + 4d2+ 0.0000 0.0000 + 4d1+ 0.0005 0.0000 + 4d0 0.0006 0.0000 + 4d1- 0.0005 0.0000 + 4d2- 0.0000 0.0000 + Total 9.4341 0.5659 + + N-E -0.4341 0.4341 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.7793 Total= 1.7793 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.8709 + XX= -5.8991 XY= 0.0000 XZ= 0.0000 YY= -5.8991 + YZ= 0.0000 ZZ= -3.5145 + In traceless form (Debye*Ang) + XX= -1.1923 XY= 0.0000 XZ= 0.0000 YY= -1.1923 + YZ= 0.0000 ZZ= 2.3846 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + F H + Nuclear 9.0000 1.0000 + Electronic -9.4344 -0.5656 + + Total -0.4344 0.4344 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + F :E H :E 0.989 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 3.910 lone pair electrons. + NBO located 1.978 electrons involved in 1 bonds. + The remaining 0.112 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:26:22 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:26:23 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:26:23 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 24 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 55 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 2 2 2 0 + Secondary orbitals 12 5 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 16 7 7 2 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 104254 + MKRHS : 103390 + SIGMA : 116144 + DIADNS: 2592 + PRPCTL: 119927 + Available workspace: 262134534 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 5756 + After reduction: 5636 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 -0.000199 -0.000765 -0.005428 -0.038879 -0.000652 -0.073870 -0.010231 -0.008309 -0.138333 0.031097 + 2 -0.000224 -0.000857 -0.005742 -0.040321 -0.000677 -0.074333 -0.010411 -0.008406 -0.140971 0.007819 + 3 -0.000222 -0.000858 -0.005774 -0.040475 -0.000669 -0.074335 -0.010434 -0.008405 -0.141171 0.002095 + 4 -0.000224 -0.000863 -0.005765 -0.040406 -0.000668 -0.074312 -0.010418 -0.008400 -0.141055 0.000529 + 5 -0.000224 -0.000863 -0.005764 -0.040398 -0.000667 -0.074313 -0.010418 -0.008399 -0.141045 0.000154 + 6 -0.000224 -0.000864 -0.005764 -0.040401 -0.000667 -0.074315 -0.010419 -0.008400 -0.141052 0.000039 + 7 -0.000224 -0.000864 -0.005764 -0.040401 -0.000667 -0.074315 -0.010419 -0.008400 -0.141053 0.000010 + 8 -0.000224 -0.000864 -0.005764 -0.040401 -0.000667 -0.074315 -0.010418 -0.008400 -0.141052 0.000002 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -100.1662812218 + E2 (Non-variational): -0.1410522925 + E2 (Variational): -0.1410523152 + Total energy: -100.3073335370 + Residual norm: 0.0000007214 + Reference weight: 0.97729 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0800787724 + One Inactive Excited: -0.0510430771 + Two Inactive Excited: -0.0099304430 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +AIVX 1 Mu1.0006 In1.002 Se1.006 3.84571834 0.11785603 -0.03258958 -0.00384088 +AIVX 1 Mu1.0006 In1.002 Se1.013 6.87465967 0.24001908 -0.03352786 -0.00804733 +BVATM 4 Mu4.0001 Se4.001 Se1.009 3.61293060 0.09379898 -0.02596202 -0.00243521 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + F H + 1s 1.9996 0.4634 + 2s 1.9812 0.0302 + 2px 1.9424 0.0329 + 2pz 1.4956 0.0037 + 2py 1.9424 0.0329 + 3s -0.0022 0.0004 + 3px 0.0146 -0.0013 + 3pz -0.0020 0.0090 + 3py 0.0146 -0.0013 + 4s 0.0002 0.0000 + 3d2+ 0.0043 0.0000 + 3d1+ 0.0061 0.0000 + 3d0 0.0129 0.0000 + 3d1- 0.0061 0.0000 + 3d2- 0.0043 0.0000 + 4px 0.0018 0.0000 + 4pz 0.0026 0.0000 + 4py 0.0018 0.0000 + 4d2+ 0.0005 0.0000 + 4d1+ 0.0010 0.0000 + 4d0 0.0010 0.0000 + 4d1- 0.0010 0.0000 + 4d2- 0.0005 0.0000 + Total 9.4302 0.5698 + + N-E -0.4302 0.4302 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.7737 Total= 1.7737 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.8709 + XX= -5.9341 XY= 0.0000 XZ= 0.0000 YY= -5.9341 + YZ= 0.0000 ZZ= -3.5567 + In traceless form (Debye*Ang) + XX= -1.1887 XY= 0.0000 XZ= 0.0000 YY= -1.1887 + YZ= 0.0000 ZZ= 2.3774 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -100.30733354 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.02 + CASPT2 equations 2.31 0.58 + Properties 1.29 0.10 + Gradient/MS coupling 0.00 0.00 + Total time 3.61 0.70 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 8 ( 3:1: 2/ 2) 20 20 20 -0.987035 0.974237 + 10 ( 3:1: 4/ 2) 20 20 02 0.051074 0.002609 + 13 ( 3:1: 3/ 3) ud 20 ud 0.066072 0.004366 + 16 ( 3:1: 2/ 4) 02 20 20 0.077234 0.005965 + 21 ( 5:2: 2/ 1) 20 ud ud 0.066075 0.004366 + 24 ( 5:2: 1/ 2) ud ud 20 0.066072 0.004366 + 36 ( 6:1: 1/ 1) 20 02 20 0.051074 0.002609 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 55 2640649 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:26:24 2016 /rc=0 --- +--- Start Module: motra at Fri Oct 7 14:26:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:26:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * HF MOLECULE * + * * + ************************************************************************************************************************** + + + Header of the integral files: + HF molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:18 2016 + + + Header of MO coefficients source file: + * SCF orbitals + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 F 0.00000 0.00000 0.91706 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 5.193306 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 16 7 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 15 7 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 16 16 16 16 15 15 15 15 7260 0.00 0.01 + 2 1 2 1 7 16 7 16 7 15 7 15 5565 0.00 0.00 + 2 2 1 1 7 7 16 16 7 7 15 15 3360 0.00 0.00 + 2 2 2 2 7 7 7 7 7 7 7 7 406 0.01 0.00 + 3 1 3 1 7 16 7 16 7 15 7 15 5565 0.00 0.00 + 3 2 3 2 7 7 7 7 7 7 7 7 1225 0.00 0.00 + 3 3 1 1 7 7 16 16 7 7 15 15 3360 0.00 0.00 + 3 3 2 2 7 7 7 7 7 7 7 7 784 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.01 + 4 1 3 2 2 16 7 7 2 15 7 7 1470 0.00 0.00 + 4 1 4 1 2 16 2 16 2 15 2 15 465 0.00 0.00 + 4 2 3 1 2 7 7 16 2 7 7 15 1470 0.00 0.00 + 4 2 4 2 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 3 2 1 2 7 7 16 2 7 7 15 1470 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 16 16 2 2 15 15 360 0.00 0.00 + 4 4 2 2 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.01TOTAL I/O TIME(SEC) 0.02 + +--- Stop Module: motra at Fri Oct 7 14:26:25 2016 /rc=0 --- +--- Start Module: guga at Fri Oct 7 14:26:26 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUGA with 2000 MB of memory + at 14:26:26 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input_GUGA: keyword SYMMETRY is obsolete and ignored! + + ************************************************************************************************************************ + * * + * Title: * + * HF molecule * + * * + ************************************************************************************************************************ + + + + ALL SINGLE AND DOUBLE REPLACEMENTS + + NUMBER OF ELECTRONS IN CI 8 + TOTAL SPIN QUANTUM NUMBER 0.00 + + + ORBITALS PER SYMMETRY + 1 2 3 4 + INACTIVE 2 1 1 0 + ACTIVE 0 0 0 0 + VALENCE 0 0 0 0 + CORE 0 0 0 0 + ONEOCC 0 0 0 0 + Number of vertices 29 21 + + + + INTERNAL CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 4 + NUMBER OF TRIPLET COUPLED DOUBLES 6 + NUMBER OF SINGLET COUPLED DOUBLES 10 + + + ONE CLOSED SHELL REFERENCE STATE + WAVE-FUNCTION SYMMETRY LABEL: 1 + + + INTERNAL CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 4 + NUMBER OF TRIPLET COUPLED DOUBLES 6 + NUMBER OF SINGLET COUPLED DOUBLES 10 + + INTERNAL TRIPLET STATES PER SYMMETRY: 1 2 2 1 + INTERNAL SINGLET STATES PER SYMMETRY: 5 2 2 1 + + COEFFICIENTS FOR DIAG 106 + TIME FOR DIAG 0 + + COEFFICIENTS FOR ABCI 36 + MAXIMUM NUMBER OF ELEMENTS 7 + TIME FOR ABCI 0 + + COEFFICIENTS FOR IJKL 90 + TIME FOR IJKL 0 + + COEFFICIENTS FOR AIBJ 232 + DIFFERENT TYPES 6 10 48 80 18 30 20 + TIME FOR AIBJ 0 + + COEFFICIENTS FOR AIJK 348 + TIME FOR AIJK 0 + + COEFFICIENTS FOR IJ 17 + + COEFFICIENTS FOR AI 40 + TIME FOR ONEEL 0 +--- Stop Module: guga at Fri Oct 7 14:26:26 2016 /rc=0 --- +--- Start Module: mrci at Fri Oct 7 14:26:26 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:26:26 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * HF molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 F 0.00000 0.00000 0.91706 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 5.193306 + + + THIS IS AN S D C I CALCULATION + (But an ACPF correction will be computed) + USE THE DEFAULT ACPF G-VALUE GFAC= 0.250000000000000 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.0 + CORRELATED ELECTRONS 8 + WAVE FUNCTION SYMMETRY LABEL 1 + POINT GROUP ORDER 4 + + SYMMETRY LABEL: 1 2 3 4 + INACTIVE ORBITALS 2 1 1 0 4 + ACTIVE ORBITALS 0 0 0 0 0 + ADDED VALENCE ORB 0 0 0 0 0 + VIRTUAL ORBITALS 13 6 6 2 27 + + SUM:CORREL ORBITALS 15 7 7 2 31 + + FROZEN ORBITALS 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 + + SUM:ORBITALS IN CI 15 7 7 2 31 + + PRE-FROZEN ORBITALS 1 0 0 0 1 + PRE-DELETED ORBITALS 0 0 0 0 0 + SUM: TOTAL BASIS 16 7 7 2 32 + + ONE CLOSED SHELL REFERENCE STATE + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 1 3333 + + REAL CONFIGURATIONS: + + REFERENCE 1 + OTHER VALENCE 0 + DOUBLET COUPLED SINGLES 38 + TRIPLET COUPLED DOUBLES 531 + SINGLET COUPLED DOUBLES 1102 + TOTAL: 1672 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 744 + 7286 17037 5013 604 40 + 4 0 0 0 0 + 0 0 0 124 967 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 + ENERGY -100.06749624 + CSF NR 1 CASE 3333 1.000000 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR SDCI CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -100.06749624 0.13D+01 1.000 0.0 0.0 + 2 2 -100.30026026 -.23D+00 0.15D+00 0.958 0.0 0.0 + 3 3 -100.30552198 -.53D-02 0.41D-01 0.956 0.0 0.0 + 4 4 -100.30590716 -.39D-03 0.10D-01 0.955 0.0 0.0 + 5 5 -100.30593409 -.27D-04 0.23D-02 0.955 0.0 0.0 + 6 6 -100.30593543 -.13D-05 0.39D-03 0.955 0.0 0.0 + 7 7 -100.30593546 -.33D-07 0.70D-04 0.955 0.0 0.0 + 8 8 -100.30593546 -.11D-08 0.12D-04 0.955 0.0 0.0 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -100.06749624 + EXTRA-REFERENCE WEIGHT: 0.04545481 + CI CORRELATION ENERGY: -0.23843922 + CI ENERGY: -100.30593546 + DAVIDSON CORRECTION: -0.01135432 + CORRECTED ENERGY: -100.31728978 + ACPF CORRECTION: -0.00841555 + CORRECTED ENERGY: -100.31435102 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 + PRE-FROZEN: 1 0 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 1 COEFFICIENT 0.977008 REFERENCE + SYMMETRY 1 1 2 3 + ORBITALS 2 3 1 1 + OCCUPATION 2 2 2 2 + SPIN-COUPLING 3 3 3 3 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.98860 1.97029 0.02229 0.00870 0.00460 0.00435 0.00103 0.00071 0.00056 + + 1 F 1s -0.9998 0.0019 0.0223 -0.0492 0.0109 -0.0036 0.0000 -0.1580 0.2733 0.0000 + 2 F 2s 0.0015 1.0124 0.1422 -0.4534 0.0645 -0.0217 0.0000 -1.2183 2.0216 0.0000 + 3 F 3s 0.0015 0.0552 0.0614 -0.0614 1.0174 0.0703 0.0000 -1.1410 2.1244 0.0000 + 4 F 4s 0.0004 0.0224 0.0164 -0.0622 -0.1601 -0.1554 0.0000 -0.1757 1.1201 0.0000 + 5 F 2pz -0.0002 0.0711 0.7828 0.5863 0.0348 -0.1726 0.0000 0.7537 -0.3976 0.0000 + 6 F 3pz -0.0011 -0.0050 -0.0522 -0.4407 0.2903 -0.3190 0.0000 0.7691 -0.6137 0.0000 + 7 F 4pz 0.0006 -0.0021 -0.0106 0.1270 -0.1381 0.1981 0.0000 -0.7259 0.2707 0.0000 + 8 F 3d0 0.0003 0.0041 -0.0274 0.1158 0.0275 -0.7960 0.0000 -0.5043 -0.3267 0.0000 + 9 F 4d0 0.0002 -0.0013 -0.0009 0.0272 -0.0311 0.0430 0.0000 0.3072 0.4357 0.0000 + 10 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0000 0.0000 0.0127 + 11 F 4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.0000 0.0000 0.9999 + 12 H 1s -0.0024 -0.0040 -0.3877 0.8194 -0.1441 0.0384 0.0000 1.9736 -2.7218 0.0000 + 13 H 2s -0.0005 -0.0541 0.0672 -0.1171 -0.1242 0.2304 0.0000 0.0913 -1.6780 0.0000 + 14 H 3s 0.0003 0.0328 -0.0394 0.0661 0.0803 -0.1460 0.0000 -0.0445 1.0322 0.0000 + 15 H 2pz -0.0008 0.0002 -0.0201 0.0673 0.0149 -0.0617 0.0000 0.3966 -0.5568 0.0000 + 16 H 3pz -0.0003 -0.0206 0.0200 0.0200 -0.0423 0.1157 0.0000 0.3002 -0.8144 0.0000 + + ORBITAL 11 12 13 14 + OCC.NO. 0.00029 0.00023 0.00007 0.00003 + + 1 F 1s -0.1308 0.5982 0.4277 1.0384 + 2 F 2s -0.9824 4.4562 2.6703 7.4881 + 3 F 3s -1.2909 3.9919 1.4321 6.5948 + 4 F 4s -1.6013 1.5387 -0.1042 2.5850 + 5 F 2pz 0.2624 -2.7874 -1.2738 -4.0366 + 6 F 3pz 0.3175 -2.6194 -0.1825 -4.2742 + 7 F 4pz 0.0542 0.2672 0.9410 -0.4616 + 8 F 3d0 0.0433 1.3031 0.4225 1.1498 + 9 F 4d0 0.1993 1.6032 -0.1817 0.8920 + 10 F 3d2+ 0.0000 0.0000 0.0000 0.0000 + 11 F 4d2+ 0.0000 0.0000 0.0000 0.0000 + 12 H 1s 1.3594 -7.1732 -2.5792-11.1246 + 13 H 2s 1.1366 -1.1499 -0.1644 -3.3414 + 14 H 3s -0.1945 0.6216 0.3251 2.3013 + 15 H 2pz 0.3169 -1.4494 -2.4568 -2.6392 + 16 H 3pz 0.1524 -0.0120 0.0075 0.0515 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 5 6 7 + OCC.NO. 1.97636 0.01423 0.00452 0.00077 0.00057 0.00018 0.00003 + + 1 F 2px -0.9858 0.0731 -0.0448 0.0139 0.0211 0.5640 0.9074 + 2 F 3px -0.0193 -0.9130 -0.1131 -0.2882 -0.1030 0.5685 1.5166 + 3 F 4px 0.0051 0.2775 0.1029 -0.8865 -0.4637 -0.0432 0.6106 + 4 F 3d1+ 0.0225 0.0977 -0.9406 -0.1820 0.1153 -0.6693 -0.3118 + 5 F 4d1+ 0.0082 0.0392 -0.0075 0.5205 -0.7123 -0.9589 -0.5318 + 6 H 2px -0.0333 -0.0918 0.0655 -0.1257 0.0298 -1.4664 -1.6455 + 7 H 3px 0.0067 0.0260 -0.1031 0.3542 -0.3276 0.2856 -1.5501 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 5 6 7 + OCC.NO. 1.97636 0.01423 0.00452 0.00077 0.00057 0.00018 0.00003 + + 1 F 2py 0.9858 -0.0731 0.0448 -0.0139 0.0211 -0.5640 -0.9074 + 2 F 3py 0.0193 0.9130 0.1131 0.2882 -0.1030 -0.5685 -1.5166 + 3 F 4py -0.0051 -0.2775 -0.1029 0.8865 -0.4637 0.0432 -0.6106 + 4 F 3d1- -0.0225 -0.0977 0.9406 0.1820 0.1153 0.6693 0.3118 + 5 F 4d1- -0.0082 -0.0392 0.0075 -0.5205 -0.7123 0.9589 0.5318 + 6 H 2py 0.0333 0.0918 -0.0655 0.1257 0.0298 1.4664 1.6455 + 7 H 3py -0.0067 -0.0260 0.1031 -0.3542 -0.3276 -0.2856 1.5501 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 + OCC.NO. 0.00435 0.00056 + + 1 F 3d2- 0.9999 0.0127 + 2 F 4d2- -0.0127 0.9999 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + F H + 1s 1.9995 0.4523 + 2s 1.9973 0.0284 + 2px 1.9451 0.0309 + 2pz 1.4958 0.0020 + 2py 1.9451 0.0309 + 3s -0.0005 -0.0001 + 3px 0.0135 -0.0018 + 3pz -0.0020 0.0083 + 3py 0.0135 -0.0018 + 4s 0.0003 0.0000 + 3d2+ 0.0043 0.0000 + 3d1+ 0.0060 0.0000 + 3d0 0.0123 0.0000 + 3d1- 0.0060 0.0000 + 3d2- 0.0043 0.0000 + 4px 0.0019 0.0000 + 4pz 0.0024 0.0000 + 4py 0.0019 0.0000 + 4d2+ 0.0006 0.0000 + 4d1+ 0.0010 0.0000 + 4d0 0.0008 0.0000 + 4d1- 0.0010 0.0000 + 4d2- 0.0006 0.0000 + Total 9.4508 0.5492 + + N-E -0.4508 0.4508 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -100.30593546 + DAVIDSON CORRECTION: -0.01135432 + ACPF CORRECTION: -0.00841555 + + + Energies, machine-readable format: + CI State 1 Total energy: -100.30593546 QDav: -0.01135432 QACPF: -0.00841555 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -10.00000000 + NUCLEAR: 10.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -9.65367245 + NUCLEAR: 10.00000000 + TOTAL: 0.34632755 + + PROPERTY :MLTPL 1 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -16.31630714 + NUCLEAR: 15.59700000 + TOTAL: -0.71930714 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 1.64569915 + ROOT: 1 + ELECTRONIC: -4.40629808 + NUCLEAR: 0.00000000 + TOTAL: -4.40629808 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 1.64569915 + ROOT: 1 + ELECTRONIC: -4.40629808 + NUCLEAR: 0.00000000 + TOTAL: -4.40629808 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 1.64569915 + ROOT: 1 + ELECTRONIC: -5.43675345 + NUCLEAR: 2.77691864 + TOTAL: -2.65983481 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 100.24229355 + NUCLEAR: 0.00000000 + TOTAL: 100.24229355 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -250.50336598 + NUCLEAR: 5.19330641 + TOTAL: -245.31005958 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -250.50336598 + NUCLEAR: 5.19330641 + TOTAL: -245.31005958 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -150.26107244 + NUCLEAR: 5.19330641 + TOTAL: -145.06776603 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -150.26107244 + NUCLEAR: 5.19330641 + TOTAL: -145.06776603 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -59.93939486 + NUCLEAR: 0.00000000 + TOTAL: -59.93939486 + + PROPERTY :FOCK OP COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -59.70717983 + NUCLEAR: 0.00000000 + TOTAL: -59.70717983 + +--- Stop Module: mrci at Fri Oct 7 14:26:27 2016 /rc=0 --- +--- Start Module: cpf at Fri Oct 7 14:26:27 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CPFMCPF with 2000 MB of memory + at 14:26:27 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * HF molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 F 0.00000 0.00000 0.91706 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 5.193306 + + + + This is an M C P F calculation + + ONE-ELECTRON BASIS: + ---------------------------- + + Symmetry species 1 2 3 4 + + Orbitals pre-frozen in MOTRA 1 1 0 0 0 + Orbitals used by this program 31 15 7 7 2 + Pre-deleted in MOTRA 0 0 0 0 0 + Sum: No. of basis functions 32 16 7 7 2 + + ORBITAL SPECIFICATION: + ------------------------------- + + Orbitals frozen here 0 0 0 0 0 + Inactive orbitals 4 2 1 1 0 + Active orbitals 0 0 0 0 0 + Additional valence orbitals 0 0 0 0 0 + Virtual orbitals 27 13 6 6 2 + Orbitals deleted here 0 0 0 0 0 + Sum: Total no. of orbitals 31 15 7 7 2 + + + WAVE FUNCTION SPECIFICATION: + ---------------------------- + + Number of electrons in CI 8 + Internal orbitals in CI 4 + External orbitals in CI 27 + Number of irreps 4 + Spin quantum number 0.0 + State symmetry 1 + + REFERENCE STATE: + ------------------------------ + + Number of reference states 1 + One closed shell reference state + + OPTIONS: + -------- + + Print parameter 5 + Pulay diagonalization + First order interacting space + + + INTERNAL CONFIGURATIONS + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 4 + NUMBER OF TRIPLET COUPLED DOUBLES 6 + NUMBER OF SINGLET COUPLED DOUBLES 10 + + + FULL-SPACE CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 108 + NUMBER OF TRIPLET COUPLED DOUBLES 2106 + NUMBER OF SINGLET COUPLED DOUBLES 3780 + + + FULL-SPACE CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 38 + NUMBER OF TRIPLET COUPLED DOUBLES 531 + NUMBER OF SINGLET COUPLED DOUBLES 1102 + + + FORMAL NUMBER OF CONFIGURATIONS 5995 + REAL NUMBER OF CONFIGURATIONS 1672 + + + DYNAMICAL STORAGE ADDRESSES LW: + + 1 7 10 31 760 + 761 761 761 761 761 + 10361 70301 70331 70361 70857 + 71353 29561 784805 785183 10361 + 228143 228252 12359 12495 12631 + 761 2460 4159 5858 6299 + 6320 6341 6362 6803 6803 + 6803 7048 7293 7538 9536 + 9705 9874 10119 10364 10364 + 6803 6858 26060 26060 6803 + 6810 6817 6953 7089 26289 + 26289 6803 6939 7075 26275 + 26275 6803 7299 9297 9466 + 9635 9648 9880 9880 9880 + 9880 6803 6824 6824 6803 + 6824 6845 7286 7307 7443 + 0 0 0 0 0 + 0 7299 7657 7913 8169 + 8201 8559 8559 31559 31695 + 10361 + NUMBER OF TWO-ELECTRON INTEGRALS: 33550 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 744 + 7286 17037 5013 604 40 + 4 0 0 0 0 + 0 0 0 0 0 + + REFERENCE ENERGY -100.06749624 + ITER TOTAL ENERGY CORR ENERGY DECREASE + 1 -100.06749624 0.00000000 -100.06749624 + 2 -100.30585895 -0.23836270 -0.23836270 + 3 -100.31420150 -0.24670526 -0.00834256 + 4 -100.31488983 -0.24739358 -0.00068832 + 5 -100.31498583 -0.24748959 -0.00009601 + 6 -100.31500327 -0.24750703 -0.00001744 + 7 -100.31500770 -0.24751146 -0.00000443 + 8 -100.31500785 -0.24751161 -0.00000015 + + CALCULATION CONVERGED + + FINAL MCPF ENERGY -100.31500785 + FINAL CORRELATION ENERGY -0.24751161 REFERENCE ENERGY -100.06749624 + SUM OF SQUARED CPX(BAR) 0.0530 + + FIRST ORDER RELATIVISTIC CORRECTIONS + MASS-VELOCITY 0.00000000 + 1-EL DARWIN CONTACT 0.00000000 + TOTAL REL. CORRECTION 0.00000000 + TOTAL REL. ENERGY -100.31500785 + + + PRINTOUT OF CI-COEFFICIENTS LARGER THAN 0.05 + + + WAVE FUNCTION NOT NORMALIZED + + + CONFIGURATION 1 COEFFICIENT 1.000000 REFERENCE + + ORBITALS 0 0 1 2 3 4 + OCCUPATION 0 0 2 2 2 2 + SPIN-COUPLING 0 0 3 3 3 3 + SYMMETRY 0 0 1 1 2 3 + + + Molecular orbitals: + ------------------- + + Title: MCPF natural orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Occ. No. 2.0000 1.9872 1.9655 0.0263 0.0098 0.0051 0.0048 0.0011 0.0008 0.0006 + + 1 F 1s -0.9998 0.0019 0.0220 0.0520 0.0136 -0.0069 0.0000 -0.1650 0.2532 0.0000 + 2 F 2s 0.0015 1.0123 0.1397 0.4750 0.0858 -0.0445 0.0000 -1.2735 1.8658 0.0000 + 3 F 3s 0.0015 0.0553 0.0604 0.0815 1.0440 0.0465 0.0000 -1.2188 1.9671 0.0000 + 4 F 4s 0.0004 0.0235 0.0160 0.0694 -0.1305 -0.1581 0.0000 -0.2330 1.0591 0.0000 + 5 F 2pz -0.0002 0.0716 0.7822 -0.5972 0.0233 -0.1653 0.0000 0.7493 -0.3302 0.0000 + 6 F 3pz -0.0011 -0.0045 -0.0526 0.4253 0.2810 -0.3144 0.0000 0.8056 -0.5437 0.0000 + 7 F 4pz 0.0006 -0.0020 -0.0093 -0.1149 -0.1334 0.1926 0.0000 -0.7230 0.2511 0.0000 + 8 F 3d0 0.0003 0.0041 -0.0272 -0.1126 0.0250 -0.7946 0.0000 -0.4856 -0.3662 0.0000 + 9 F 4d0 0.0002 -0.0014 -0.0009 -0.0284 -0.0289 0.0262 0.0000 0.2900 0.4407 0.0000 + 10 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0054 + 11 F 4d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0000 0.0000 1.0000 + 12 H 1s -0.0024 -0.0046 -0.3878 -0.8570 -0.1801 0.0699 0.0000 2.0576 -2.4850 0.0000 + 13 H 2s -0.0005 -0.0541 0.0678 0.1037 -0.1418 0.2433 0.0000 0.1814 -1.6159 0.0000 + 14 H 3s 0.0003 0.0326 -0.0395 -0.0554 0.0843 -0.1572 0.0000 -0.1016 1.0016 0.0000 + 15 H 2pz -0.0008 0.0008 -0.0176 -0.0687 0.0117 -0.0531 0.0000 0.3881 -0.5124 0.0000 + 16 H 3pz -0.0003 -0.0202 0.0211 -0.0260 -0.0431 0.1199 0.0000 0.3297 -0.7605 0.0000 + + Orbital 11 12 + Occ. No. 0.0003 0.0003 + + 1 F 1s -0.1483 0.5809 + 2 F 2s -1.1161 4.3255 + 3 F 3s -1.3917 3.8398 + 4 F 4s -1.6484 1.4081 + 5 F 2pz 0.3689 -2.7391 + 6 F 3pz 0.4153 -2.5537 + 7 F 4pz 0.0372 0.2930 + 8 F 3d0 -0.0208 1.2927 + 9 F 4d0 0.1166 1.5973 + 10 F 3d2+ 0.0000 0.0000 + 11 F 4d2+ 0.0000 0.0000 + 12 H 1s 1.6020 -6.9778 + 13 H 2s 1.1421 -1.0364 + 14 H 3s -0.2031 0.5827 + 15 H 2pz 0.3490 -1.4168 + 16 H 3pz 0.1375 0.0049 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 4 5 6 + Occ. No. 1.9729 0.0166 0.0050 0.0009 0.0006 0.0002 + + 1 F 2px -0.9843 0.0802 -0.0458 0.0298 0.0090 0.5592 + 2 F 3px -0.0213 -0.9147 -0.1151 -0.2505 -0.0782 0.5562 + 3 F 4px 0.0027 0.2521 0.1000 -0.9222 -0.3853 -0.0554 + 4 F 3d1+ 0.0223 0.0944 -0.9386 -0.1792 0.1542 -0.6642 + 5 F 4d1+ 0.0081 0.0401 -0.0241 0.4441 -0.7481 -0.9584 + 6 H 2px -0.0358 -0.0992 0.0674 -0.1392 0.0676 -1.4582 + 7 H 3px 0.0048 0.0208 -0.1047 0.2893 -0.3474 0.2940 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 5 6 + Occ. No. 1.9729 0.0166 0.0050 0.0009 0.0006 0.0002 + + 1 F 2py 0.9843 -0.0802 0.0458 -0.0298 0.0090 -0.5592 + 2 F 3py 0.0213 0.9147 0.1151 0.2505 -0.0782 -0.5562 + 3 F 4py -0.0027 -0.2521 -0.1000 0.9222 -0.3853 0.0554 + 4 F 3d1- -0.0223 -0.0944 0.9386 0.1792 0.1542 0.6642 + 5 F 4d1- -0.0081 -0.0401 0.0241 -0.4441 -0.7481 0.9584 + 6 H 2py 0.0358 0.0992 -0.0674 0.1392 0.0676 1.4582 + 7 H 3py -0.0048 -0.0208 0.1047 -0.2893 -0.3474 -0.2940 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 2 + Occ. No. 0.0048 0.0006 + + 1 F 3d2- 1.0000 -0.0054 + 2 F 4d2- 0.0054 1.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + F H + 1s 1.9995 0.4543 + 2s 1.9956 0.0285 + 2px 1.9385 0.0335 + 2pz 1.4914 0.0021 + 2py 1.9385 0.0335 + 3s 0.0007 -0.0001 + 3px 0.0160 -0.0012 + 3pz -0.0009 0.0091 + 3py 0.0160 -0.0012 + 4s 0.0003 0.0000 + 3d2+ 0.0048 0.0000 + 3d1+ 0.0065 0.0000 + 3d0 0.0128 0.0000 + 3d1- 0.0065 0.0000 + 3d2- 0.0048 0.0000 + 4px 0.0019 0.0000 + 4pz 0.0023 0.0000 + 4py 0.0019 0.0000 + 4d2+ 0.0006 0.0000 + 4d1+ 0.0011 0.0000 + 4d0 0.0009 0.0000 + 4d1- 0.0011 0.0000 + 4d2- 0.0006 0.0000 + Total 9.4415 0.5585 + + N-E -0.4415 0.4415 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.7901 Total= 1.7901 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.8709 + XX= -5.9920 XY= 0.0000 XZ= 0.0000 YY= -5.9920 + YZ= 0.0000 ZZ= -3.6475 + In traceless form (Debye*Ang) + XX= -1.1722 XY= 0.0000 XZ= 0.0000 YY= -1.1722 + YZ= 0.0000 ZZ= 2.3444 +--- Stop Module: cpf at Fri Oct 7 14:26:28 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +--- Start Module: rasscf at Fri Oct 7 14:26:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:26:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + HF molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:18 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 F 0.00000 0.00000 0.91706 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 5.193306 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 27 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 6 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 16 7 7 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-06 + Threshold for max BLB element 0.100E-06 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 2 1 -100.06749624 0.00E+00 -0.15E-06* 2 13 1 0.59E-06* 0.00 0.00 SX NO 0.00 + 2 1 2 1 -100.06749624 -0.65E-12 0.60E-07 1 2 2 -0.12E-06* 0.00 0.00 SX NO 0.00 + 3 1 2 1 -100.06749624 -0.85E-13 -0.19E-07 2 13 1 0.73E-07 0.00 0.00 SX NO 0.00 + 4 1 1 1 -100.06749624 -0.28E-13 0.00E+00 1 6 2 0.27E-07 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 1 1 -100.06749624 0.00E+00 0.00E+00 1 6 2 0.27E-07 0.00 0.00 SX NO 0.00 + + Natural orbitals and occupation numbers for root 1 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 27 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 6 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 16 7 7 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -100.06749624 + RASSCF energy for state 1 -100.06749624 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.000E+00 + Max non-diagonal density matrix element 0.000E+00 + Maximum BLB matrix element 0.269E-07 + (orbital pair 1, 6 in symmetry 2) + Norm of electronic gradient 0.668E-07 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -100.06749624 + + + Molecular orbitals: + ------------------- + + All orbitals are eigenfunctions of the PT2 Fock matrix + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -26.2968 -1.6016 -0.7695 0.0409 + + 1 F 1s -0.9998 -0.0032 0.0208 0.0307 + 2 F 2s 0.0015 0.9583 0.3347 0.3401 + 3 F 3s 0.0015 0.0348 0.0581 0.2506 + 4 F 4s 0.0004 0.0112 0.0151 0.1345 + 5 F 2pz -0.0002 -0.0891 0.7884 -0.1084 + 6 F 3pz -0.0011 0.0047 -0.0449 -0.0007 + 7 F 4pz 0.0006 0.0022 -0.0180 -0.0064 + 8 F 3d0 0.0003 0.0095 -0.0287 -0.0157 + 9 F 4d0 0.0002 -0.0011 -0.0023 -0.0142 + 10 F 3d2+ 0.0000 0.0000 0.0000 0.0000 + 11 F 4d2+ 0.0000 0.0000 0.0000 0.0000 + 12 H 1s -0.0024 0.0811 -0.3579 -0.6654 + 13 H 2s -0.0005 -0.0618 0.0590 -0.9976 + 14 H 3s 0.0003 0.0394 -0.0344 -0.3026 + 15 H 2pz -0.0008 0.0049 -0.0198 0.0482 + 16 H 3pz -0.0003 -0.0244 0.0177 -0.0003 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy -0.6497 + + 1 F 2px -0.9884 + 2 F 3px -0.0120 + 3 F 4px 0.0142 + 4 F 3d1+ 0.0224 + 5 F 4d1+ 0.0080 + 6 H 2px -0.0282 + 7 H 3px 0.0085 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy -0.6497 + + 1 F 2py 0.9884 + 2 F 3py 0.0120 + 3 F 4py -0.0142 + 4 F 3d1- -0.0224 + 5 F 4d1- -0.0080 + 6 H 2py 0.0282 + 7 H 3py -0.0085 + + Von Neumann Entropy (Root 1) = 0.00000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + F H + 1s 1.9995 0.4325 + 2s 1.9973 0.0313 + 2px 1.9742 0.0253 + 2pz 1.5302 0.0036 + 2py 1.9742 0.0253 + 3s -0.0068 0.0002 + 3px 0.0005 -0.0023 + 3pz -0.0092 0.0104 + 3py 0.0005 -0.0023 + 4s -0.0004 0.0000 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0015 0.0000 + 3d0 0.0089 0.0000 + 3d1- 0.0015 0.0000 + 3d2- 0.0000 0.0000 + 4px 0.0005 0.0000 + 4pz 0.0022 0.0000 + 4py 0.0005 0.0000 + 4d2+ 0.0000 0.0000 + 4d1+ 0.0003 0.0000 + 4d0 0.0004 0.0000 + 4d1- 0.0003 0.0000 + 4d2- 0.0000 0.0000 + Total 9.4761 0.5239 + + N-E -0.4761 0.4761 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9305 Total= 1.9305 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.8709 + XX= -5.7368 XY= 0.0000 XZ= 0.0000 YY= -5.7368 + YZ= 0.0000 ZZ= -3.3615 + In traceless form (Debye*Ang) + XX= -1.1877 XY= 0.0000 XZ= 0.0000 YY= -1.1877 + YZ= 0.0000 ZZ= 2.3753 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + F H + Nuclear 9.0000 1.0000 + Electronic -9.4526 -0.5474 + + Total -0.4526 0.4526 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + F :E H :E 1.000 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 3.954 lone pair electrons. + NBO located 2.000 electrons involved in 1 bonds. + The remaining 0.046 electrons are to be considered as diffuse + + Canonical orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:26:29 2016 /rc=0 --- +--- Start Module: motra at Fri Oct 7 14:26:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:26:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * HF MOLECULE * + * * + ************************************************************************************************************************** + + + Header of the integral files: + HF molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:18 2016 + + + Header of MO coefficients source file: + * SCF orbitals + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 F 0.00000 0.00000 0.91706 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 5.193306 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 16 7 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 15 7 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 16 16 16 16 15 15 15 15 7260 0.01 0.00 + 2 1 2 1 7 16 7 16 7 15 7 15 5565 0.00 0.00 + 2 2 1 1 7 7 16 16 7 7 15 15 3360 0.00 0.00 + 2 2 2 2 7 7 7 7 7 7 7 7 406 0.00 0.00 + 3 1 3 1 7 16 7 16 7 15 7 15 5565 0.00 0.01 + 3 2 3 2 7 7 7 7 7 7 7 7 1225 0.00 0.00 + 3 3 1 1 7 7 16 16 7 7 15 15 3360 0.00 0.00 + 3 3 2 2 7 7 7 7 7 7 7 7 784 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.00 + 4 1 3 2 2 16 7 7 2 15 7 7 1470 0.00 0.00 + 4 1 4 1 2 16 2 16 2 15 2 15 465 0.00 0.00 + 4 2 3 1 2 7 7 16 2 7 7 15 1470 0.01 0.00 + 4 2 4 2 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 3 2 1 2 7 7 16 2 7 7 15 1470 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 16 16 2 2 15 15 360 0.00 0.00 + 4 4 2 2 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.02TOTAL I/O TIME(SEC) 0.01 + +--- Stop Module: motra at Fri Oct 7 14:26:31 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +--- Start Module: ccsdt at Fri Oct 7 14:26:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CCSD(T) with 2000 MB of memory + at 14:26:32 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 27 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 13 6 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 16 7 7 2 + + + SCF energy: -100.06749624 + ----------- + + Required WRK size-sum : 14731 + + **************************************************************************************************************** + * Hydrogen fluoride * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 15 7 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 13 6 6 2 + No. of virtual orbitals with beta spin 13 6 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 20 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : NONE + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 27216 + Max Size 262143980 + Final Work space requirements : 30006 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -100.31280881 -0.24531256 -0.24531256 + 2 -100.30879339 -0.24129715 0.00401542 + 3 -100.31393266 -0.24643642 -0.00513927 + 4 -100.31386911 -0.24637286 0.00006355 + 5 -100.31431219 -0.24681595 -0.00044308 + 6 -100.31432309 -0.24682685 -0.00001090 + 7 -100.31437975 -0.24688350 -0.00005666 + 8 -100.31438359 -0.24688734 -0.00000384 + 9 -100.31439181 -0.24689557 -0.00000823 + 10 -100.31439277 -0.24689653 -0.00000096 + 11 -100.31439405 -0.24689781 -0.00000128 + 12 -100.31439426 -0.24689802 -0.00000021 + 13 -100.31439447 -0.24689823 -0.00000021 + 14 -100.31439451 -0.24689827 -0.00000004 + Convergence after 15 Iterations + + + Total energy (diff) : -100.31439451 -0.00000004 + Correlation energy : -0.2468982707436 + Reference energy : -100.0674962440486 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02925712 + E2bbbb contribution : -0.02925712 + E2abab contribution : -0.18838402 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 0 2 0 1 0 1 0 0.0199222796 + 3 0 3 0 1 0 1 0 0.0199222796 + 1 0 1 0 2 0 2 0 -0.0100750663 + 1 0 1 0 9 0 2 0 -0.0077562194 + 2 0 2 0 2 0 1 0 -0.0061651361 + Euclidian norm is : 0.0345131758 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 0 2 0 1 0 1 0 0.0199222796 + 3 0 3 0 1 0 1 0 0.0199222796 + 1 0 1 0 2 0 2 0 -0.0100750663 + 1 0 1 0 9 0 2 0 -0.0077562194 + 2 0 2 0 2 0 1 0 -0.0061651361 + Euclidian norm is : 0.0345131758 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 4 1 3 2 1 6 1 1 0.0151337627 + 2 1 2 1 1 2 1 2 0.0133523965 + 3 1 3 1 1 2 1 2 0.0133523965 + 2 1 2 1 1 5 1 2 -0.0126697839 + 3 1 3 1 1 5 1 2 -0.0126697839 + Euclidian norm is : 0.0719241865 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 4 1 3 2 1 6 1 1 0.0151337627 + 2 1 2 1 1 2 1 2 0.0133523965 + 3 1 3 1 1 2 1 2 0.0133523965 + 2 1 2 1 1 5 1 2 -0.0126697839 + 3 1 3 1 1 5 1 2 -0.0126697839 + Euclidian norm is : 0.0719241865 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 1 1 1 5 5 2 2 -0.0358407377 + 1 1 1 1 2 2 2 2 -0.0299608385 + 1 1 1 1 2 5 2 2 0.0294279889 + 1 1 1 1 5 2 2 2 0.0294279889 + 2 2 2 2 1 1 1 1 -0.0223081848 + Euclidian norm is : 0.2003020401 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + NORB 15 7 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 13 6 6 2 + NVB 13 6 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : NONE + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 37480 + Allocation of work space : Done + CCSD = -100.3143945147923 + T3 corr. = -0.0055684063455 + CCSD + T3= -100.3199629211378 + T3 energy decomposition into spin parts + Eaaa = -1.288772192972115E-004 + Eaab = -2.655325953453660E-003 + Eabb = -2.655325953453661E-003 + Ebbb = -1.288772192972115E-004 + + + Happy Landing! + +--- Stop Module: ccsdt at Fri Oct 7 14:26:32 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:26:32 2016 /rc=0 --- +--- Module auto spent 15 seconds diff --git a/test/examples/test010.input.out b/test/examples/test010.input.out new file mode 100644 index 0000000000000000000000000000000000000000..851b203043bd6085b1685647564b4b0ff2878e9b --- /dev/null +++ b/test/examples/test010.input.out @@ -0,0 +1,2557 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test010.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test010.input.13286 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:26:33 2016 + +++ --------- Input file --------- + + >export MOLCAS_PRINT=VERBOSE + &SEWARD &END + Title + HCl molecule + Symmetry + X Y + Basis set + Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ. + Cl 0.00000 0.00000 2.40000 + End of basis + Basis set + H.ANO-L...3s2p. + H 0.00000 0.00000 0.00000 + End of basis + ECPShow + &FFPT &END + TITLE + Add a small electric field in the z direction + DIPO + Z 0.001 + &SCF &END + Title + HCl molecule + Occupied + 2 1 1 0 + &MBPT2 &END + Title + HCl molecule + Deleted + 0 0 0 0 + &RASSCF &END + Title + HCl molecule + Symmetry + 1 + Spin + 1 + nActEl + 6 0 0 + CIroot + 1 1 + 1 + Inactive + 1 0 0 0 + Ras2 + 2 2 2 0 + LumOrb + Thrs + 1.0E-10 1.0E-7 1.0E-7 + Iter + 50,25 + &CASPT2 &END + Title + HCl + MaxIterations + 20 + IPEA + 0.0 + >>LINK $Project.ScfOrb INPORB + &SEWARD &END + Title + HCl molecule + Symmetry + X Y + Basis set + Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ. + Cl 0.00000 0.00000 2.40000 + End of basis + Basis set + H.ANO-L...3s2p. + H 0.00000 0.00000 0.00000 + End of basis + Vectors + OrbContributions + EFLD + 0 + Multipoles + 3 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:26:33 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:26:33 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Basis Set 1 Label: CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ. + Basis set is read from library:basis_library + Basis Set Reference(s): + Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284 + core [Ne], Valence [3s, 3p] + + + + + Basis Set 2 Label: H.ANO-L...3S2P. + Basis set is read from library:basis_library + Basis Set Reference(s): + P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos + Theor. Chim. Acta 77, 291 (1990) + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals modified with ECP contributions + Two-Electron Repulsion integrals + + **************************************************************************************** + * * + * HCl molecule * + * * + **************************************************************************************** + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + + Basis set information: + ---------------------- + + + + Basis set label:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 17.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 2 X + p 3 2 X + + Effective Core Potential specification: + ======================================= + + Projection basis set + Shell nPrim nBasis + s 18 18 + p 17 17 + d 15 15 + + Label Cartesian Coordinates / Bohr + + CL 0.0000000000 0.0000000000 2.4000000000 + Basis set label:H.ANO-L...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + + Label Cartesian Coordinates / Bohr + + H 0.0000000000 0.0000000000 0.0000000000 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 CL 0.000000 0.000000 2.400000 0.000000 0.000000 1.270025 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 35.97668 + + Center of mass + X Y Z + 0.00000 0.00000 2.33277 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.00000 0.00000 0.06723 34.96885 + 0.00000 0.00000 -2.33277 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.1029E+05 + Y 0.0000E+00 0.1029E+05 + Z 0.0000E+00 0.0000E+00 0.0000E+00 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.1029E+05 0.1029E+05 0.0000E+00 + X' Y' Z' + Eigenvectors: + X 0.1000E+01 0.0000E+00 0.0000E+00 + Y 0.0000E+00 0.1000E+01 0.0000E+00 + Z 0.0000E+00 0.0000E+00 0.1000E+01 + + The Rotational Constants + (cm-1) (GHz) + 10.669 319.850 + 10.669 319.850 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0) = 0.000 + + E(J= 1) = 21.338 + + E(J= 2) = 64.014 + + E(J= 3) = 128.029 + + E(J= 4) = 213.381 + + E(J= 5) = 320.072 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... + + Type + s + No. Exponent Contraction Coefficients + 1 0.223100000D+01 -0.490059 0.000000 + 2 0.472000000D+00 1.254268 0.000000 + 3 0.163100000D+00 0.000000 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 4 0.629600000D+01 -0.063564 0.000000 + 5 0.633300000D+00 1.014136 0.000000 + 6 0.181900000D+00 0.000000 1.000000 + + + Basis set:H.ANO-L...3S2P...... + + Type + s + No. Exponent Contraction Coefficients + 7 0.188614450D+03 0.000964 -0.001312 0.002422 + 8 0.282765960D+02 0.007492 -0.010345 0.020338 + 9 0.642483000D+01 0.037595 -0.050495 0.089639 + 10 0.181504100D+01 0.143395 -0.207386 0.442291 + 11 0.591063000D+00 0.348636 -0.435088 0.575714 + 12 0.212149000D+00 0.438297 -0.024730 -0.980289 + 13 0.798910000D-01 0.165107 0.322526 -0.672154 + 14 0.279620000D-01 0.021023 0.707275 1.141768 + + Type + p + No. Exponent Contraction Coefficients + 15 0.230500000D+01 0.112790 -0.210869 + 16 0.806750000D+00 0.418508 -0.594380 + 17 0.282362000D+00 0.470008 0.089689 + 18 0.988270000D-01 0.182626 0.861163 + + Number of primitives 32 + Number of basis functions 17 + + + ************************************************* + ******** Primitive Basis Functions (ECP) ******** + ************************************************* + + + Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... + + + Proj. Operator + + Angular Type: s + Exponent Contraction Coefficients + + Bk-values -4253.1 0.30577E-13 0.56273E-10 0.36802E-07 0.60393E-05 0.26223E-03 0.11711E-01 0.29801 + 2.3667 7.4968 15.431 29.172 55.249 116.04 320.55 1216.5 + 3679.9 4753.8 + Frac.Occ. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 + 0.165661033D+00 -.25031E-01 24.542 19.777 -11.287 -5.3390 -1.7581 -.37325 0.10493 + 0.43257E-01 -.23374E-01 -.16416E-01 0.13110E-01 0.10493E-01 0.85717E-02 -.58818E-02 0.84094E-02 + -.17835E-01 -.16903E-01 + 0.249424492D+00 0.15276 -74.221 -85.888 57.577 29.578 10.242 2.2500 -.63887 + -.26379 0.14258 0.10016 -.80003E-01 -.64046E-01 -.52328E-01 0.35921E-01 -.51270E-01 + 0.10886 0.10315 + 0.388230222D+00 -.55517 111.68 170.72 -151.19 -90.438 -34.312 -8.0039 2.3126 + 0.95759 -.51786 -.36388 0.29073 0.23280 0.19026 -.13067 0.18608 + -.39569 -.37486 + 0.610287426D+00 1.6392 -121.43 -221.43 253.38 197.36 88.181 22.795 -6.7837 + -2.8224 1.5276 1.0738 -.85824 -.68744 -.56198 0.38619 -.54865 + 1.1685 1.1067 + 0.959355355D+00 -4.3372 110.78 221.10 -302.48 -308.03 -183.42 -56.682 17.754 + 7.4494 -4.0379 -2.8397 2.2702 1.8187 1.4870 -1.0220 1.4512 + -3.0920 -2.9282 + 0.152306845D+01 11.276 -92.779 -192.39 291.97 367.90 297.03 129.91 -45.179 + -19.293 10.488 7.3795 -5.8991 -4.7247 -3.8613 2.6510 -3.7849 + 8.0362 7.6147 + 0.241801695D+01 -28.622 75.796 159.28 -253.82 -367.78 -377.65 -230.75 108.07 + 48.514 -26.593 -18.728 14.959 11.964 9.7594 -6.6713 9.7200 + -20.371 -19.342 + 0.383883336D+01 65.498 -60.744 -128.21 208.47 327.79 396.81 308.34 -190.54 + -106.38 60.400 42.781 -34.137 -27.222 -22.109 14.958 -22.849 + 46.466 44.336 + 0.609451540D+01 -127.13 47.909 101.27 -165.99 -272.98 -366.44 -331.15 243.37 + 165.23 -111.39 -81.680 65.546 52.127 42.040 -27.887 46.564 + -89.605 -86.308 + 0.967562655D+01 206.31 -37.174 -78.631 129.31 217.89 311.15 306.82 -244.24 + -179.99 142.37 122.63 -102.37 -81.902 -65.541 42.013 -81.706 + 143.67 140.72 + 0.153609833D+02 -283.29 28.265 59.804 -98.492 -168.23 -249.13 -257.71 208.98 + 148.27 -121.28 -126.65 124.73 104.06 83.131 -50.153 126.06 + -192.83 -194.48 + 0.243870313D+02 333.87 -20.879 -44.184 72.821 125.35 189.65 201.32 -161.33 + -100.45 69.085 80.901 -102.47 -101.17 -83.105 44.316 -174.98 + 217.30 230.99 + 0.387167464D+02 -338.99 14.757 31.232 -51.495 -89.042 -136.46 -146.93 115.45 + 60.381 -24.463 -24.592 44.988 60.331 57.521 -20.598 220.03 + -200.79 -235.78 + 0.614665407D+02 293.81 -9.7275 -20.589 33.955 58.872 90.926 98.742 -76.453 + -34.282 2.7150 -6.3692 0.49155 -9.5850 -13.358 -14.050 -245.14 + 139.78 202.25 + 0.975840168D+02 -214.58 5.7314 12.131 -20.009 -34.748 -53.926 -58.897 45.363 + 18.744 2.3824 11.492 -13.347 -12.810 -14.997 38.292 228.05 + -54.974 -138.55 + 0.154923967D+03 130.91 -2.8073 -5.9421 9.8014 17.038 26.520 29.085 -22.444 + -9.1649 -1.5428 -6.6576 8.7554 10.353 14.465 -32.566 -159.58 + -10.422 68.902 + 0.245956627D+03 -62.684 0.99999 2.1167 -3.4916 -6.0729 -9.4705 -10.416 8.0676 + 3.3387 0.47716 2.3277 -3.1530 -3.8908 -5.7937 13.926 70.904 + 25.590 -19.787 + 0.390479688D+03 17.009 -.18956 -.40126 0.66191 1.1517 1.7981 1.9810 -1.5370 + -.63853 -.87262E-01 -.44384 0.61347 0.77930 1.2044 -2.9721 -14.791 + -9.4254 0.75070 + + Angular Type: p + Exponent Contraction Coefficients + + Bk-values -151.15 -.96556 0.62101E-11 0.15944E-07 0.24143E-05 0.47544E-03 0.26396E-01 0.78968E-01 + 0.51363 1.8589 5.0395 10.606 13.426 34.410 97.180 156.45 + 620.95 + Frac.Occ. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 + 0.293388108D+00 -.10118E-01 0.45348 -43.138 2.0998 -5.2090 1.5161 0.66823 -1.3462 + -.27736 0.26738E-01 -.19206E-01 -.21928E-01 -.97798E-02 -.70155E-02 -.63490E-02 -.40863E-02 + -.86535E-03 + 0.402116632D+00 0.69832E-01 -4.5715 151.10 -.37242 43.241 -13.921 -6.4153 13.499 + 2.8734 -.32676 0.15772 0.15348 0.82925E-01 0.51657E-01 0.44023E-01 0.28176E-01 + 0.59098E-02 + 0.578696514D+00 -.29573 11.946 -261.72 7.5222 -134.43 40.690 17.877 -35.535 + -7.2373 0.65218 -.53873 -.64252 -.27123 -.20193 -.18510 -.11905 + -.25385E-01 + 0.860956501D+00 1.0864 -11.334 329.00 -39.633 266.66 -68.456 -24.842 35.556 + 4.9349 0.81698 1.4120 2.3319 0.64462 0.66767 0.67381 0.43560 + 0.94874E-01 + 0.128088917D+01 -3.4556 -8.1436 -338.27 78.826 -382.95 96.848 23.099 15.751 + 13.676 -6.9630 -3.7242 -7.4318 -1.5631 -2.0200 -2.1301 -1.3764 + -.30454 + 0.193961541D+01 10.154 44.160 306.91 -103.68 443.84 -134.36 -37.259 -104.38 + -53.386 22.460 10.609 22.217 4.3019 5.8662 6.2197 3.9916 + 0.90035 + 0.293710653D+01 -25.835 -85.309 -266.39 110.85 -453.07 170.81 77.807 182.27 + 115.08 -54.219 -27.511 -58.572 -10.857 -14.863 -15.641 -9.8816 + -2.3135 + 0.444758003D+01 53.028 115.51 222.04 -104.24 418.86 -187.11 -118.09 -218.28 + -173.51 101.51 57.148 127.81 21.326 30.091 31.312 19.139 + 4.8417 + 0.673484871D+01 -85.830 -121.83 -178.89 90.202 -360.13 179.87 134.38 216.41 + 196.90 -133.88 -89.208 -227.70 -29.632 -46.814 -47.952 -27.180 + -8.1340 + 0.101983971D+02 109.31 108.42 139.46 -73.427 292.38 -156.49 -126.39 -192.39 + -182.12 126.90 94.724 333.77 22.302 53.518 53.284 24.105 + 11.126 + 0.154431536D+02 -109.67 -90.000 -104.62 56.571 -224.99 125.65 105.20 156.62 + 146.35 -94.734 -69.631 -406.05 11.368 -38.719 -34.869 0.49448 + -12.806 + 0.233851448D+02 88.846 73.674 74.521 -40.974 162.86 -93.408 -79.982 -116.15 + -106.05 62.542 40.788 413.33 -48.084 4.8419 -7.5743 -48.036 + 13.149 + 0.354114847D+02 -67.342 -58.705 -49.199 27.337 -108.63 63.386 55.395 77.133 + 69.296 -39.160 -23.741 -350.25 58.066 20.345 52.932 101.13 + -12.756 + 0.536226420D+02 61.437 46.397 28.898 -16.164 64.221 -37.904 -33.892 -43.493 + -37.888 21.453 14.449 240.01 -43.793 -23.849 -70.084 -125.65 + 10.670 + 0.811992992D+02 -57.156 -37.459 -14.080 7.9095 -31.421 18.693 17.307 17.980 + 13.576 -7.6704 -7.8742 -125.85 23.148 16.528 55.961 99.339 + -4.6825 + 0.122957876D+03 34.731 25.912 4.9986 -2.8157 11.185 -6.6975 -6.6272 -3.4584 + -.37453 0.15789 3.5219 45.643 -7.6100 -7.3553 -28.000 -47.458 + -1.6528 + 0.186191747D+03 -9.1231 -9.7155 -.95169 0.53702 -2.1333 1.2864 1.4304 -.47163 + -1.6247 0.91513 -1.0267 -8.7449 0.92336 1.4225 6.5734 10.841 + 1.0803 + + Angular Type: d + Exponent Contraction Coefficients + + Bk-values -40.896 -18.767 -12.134 -5.0087 -1.8622 -.59194 -.15399 -.86850E-01 + -.21047E-01 -.99694E-03 -.18676E-04 -.20179E-06 -.84156E-09 7.8615 23.876 + Frac.Occ. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.687647002D+00 0.61394 -1.8767 0.67201 -.31119 -.89743 -1.5580 3.0663 -4.7086 + 3.1989 7.8071 16.555 29.099 35.569 -.24222 1.9800 + 0.893912018D+00 -2.7670 8.4457 -3.0161 1.4110 4.0499 7.0268 -13.862 21.569 + -14.244 -34.344 -69.419 -108.42 -100.90 1.0425 -8.9179 + 0.124190114D+01 7.2123 -21.951 7.7975 -3.7208 -10.583 -18.342 36.350 -57.974 + 36.266 85.371 156.90 196.43 143.56 -2.4705 23.215 + 0.176983142D+01 -14.432 43.689 -15.363 7.6074 21.283 36.809 -73.568 122.54 + -69.431 -156.22 -241.48 -245.47 -151.70 4.0323 -46.341 + 0.254725023D+01 22.991 -68.860 23.717 -12.642 -34.264 -59.032 119.94 -215.70 + 101.27 209.76 278.29 243.90 136.29 -3.5976 73.475 + 0.370259454D+01 -28.869 84.370 -27.623 17.401 44.159 75.493 -158.83 327.16 + -105.22 -219.27 -266.30 -213.15 -112.77 -3.2435 -91.268 + 0.538196294D+01 26.507 -72.313 20.004 -19.910 -43.799 -73.826 168.91 -429.21 + 78.611 193.83 228.10 173.89 89.533 21.336 81.343 + 0.782303457D+01 -13.849 26.191 1.7385 19.768 31.726 53.304 -154.65 474.74 + -45.629 -151.65 -177.58 -131.93 -67.011 -50.736 -36.774 + 0.114843027D+02 -2.8403 34.925 -31.073 -21.206 -20.499 -40.189 138.17 -451.58 + 25.171 110.79 129.53 94.820 47.802 87.497 -23.128 + 0.168590856D+02 13.538 -79.617 56.523 29.925 27.465 44.596 -121.91 377.89 + -16.549 -78.338 -91.018 -66.015 -33.139 -125.05 67.787 + 0.247493273D+02 -12.359 86.040 -67.449 -44.308 -41.043 -47.981 96.178 -273.29 + 12.150 51.782 59.576 42.944 21.501 152.21 -78.871 + 0.363322910D+02 2.8414 -57.617 58.061 45.062 39.736 38.635 -63.194 166.47 + -8.3541 -30.573 -34.796 -24.972 -12.481 -153.69 62.456 + 0.533362118D+02 4.3588 20.949 -30.930 -28.063 -24.738 -22.297 32.598 -81.074 + 4.7169 15.016 16.911 12.097 6.0394 118.25 -39.865 + 0.782981590D+02 -4.2420 0.89499 7.9933 10.574 9.9085 8.7192 -11.929 28.343 + -1.8989 -5.3937 -6.0175 -4.2939 -2.1421 -59.532 22.035 + 0.114942578D+03 2.2448 -3.1073 -.56847 -2.1078 -2.1000 -1.8099 2.3456 -5.3607 + 0.40084 1.0450 1.1571 0.82427 0.41098 14.283 -7.4999 + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 1 CL 1s 1 1 + 2 CL 1s 1 1 + 3 CL 2pz 1 1 + 4 CL 2pz 1 1 + 5 H 1s 2 1 + 6 H 1s 2 1 + 7 H 1s 2 1 + 8 H 2pz 2 1 + 9 H 2pz 2 1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xz, Ry + + Basis Label Type Center Phase + 10 CL 2px 1 1 + 11 CL 2px 1 1 + 12 H 2px 2 1 + 13 H 2px 2 1 + + Irreducible representation : b2 + Basis function(s) of irrep: y, yz, Rx + + Basis Label Type Center Phase + 14 CL 2py 1 1 + 15 CL 2py 1 1 + 16 H 2py 2 1 + 17 H 2py 2 1 + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 9 4 4 0 + + + Nuclear Potential Energy 2.91666667 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 9 4 4 0 + + + SEWARD will use a sorting area of 73728 Words(Real*8) in the first phase (= 9 bins). + SEWARD will use a sorting area of 2025 Words(Real*8) in the second phase. + + + Integrals are written in MOLCAS2 format + Number of integrals written on Disk = 6073 + Number of nonzero integrals = 7426 + Packing accuracy = 0.1000E-11 + Highest disk address written 4676 + Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk + + Input file to MOLDEN was generated! + + + + CPU times: + 1 + k4 0.00 + k2 0.01 + Seward 0.08 + Communication 0.00 + + Elapsed times: + 1 + k4 0.01 + k2 0.00 + Seward 0.69 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 55. + +--- Stop Module: seward at Fri Oct 7 14:26:34 2016 /rc=0 --- +*** +--- Start Module: ffpt at Fri Oct 7 14:26:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module FFPT with 2000 MB of memory + at 14:26:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * Add a small electric field in the z direction * + * * + ************************************************************************************************************************** + + + Header of the ONEINT file: + -------------------------- + + HCl molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 CL 0.00000 0.00000 1.27003 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 2.916667 + + + + The following tasks will be executed: + ------------------------------------- + + FFPT DIPO COMP COMP0 Z= 0.001000 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.08 0.01 0.05 0.01 0.05 + 77 ONEINT 0.99 0.00 0.98 0.00 0.98 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.01 1.02 0.01 1.03 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + + Elapsed times: + 1 + + Task statistic: + 1 + +--- Stop Module: ffpt at Fri Oct 7 14:26:35 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:26:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:26:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + HCl molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 + + + ***************************************************************************************************************************** + * * + * HCl molecule * + * * + ***************************************************************************************************************************** + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 CL 0.00000 0.00000 1.27003 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 2.933467 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 2 1 1 0 + Secondary orbitals 7 3 3 0 + Deleted orbitals 0 0 0 0 + Total number of orbitals 9 4 4 0 + Number of basis functions 9 4 4 0 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -15.17968351 -30.58554852 12.47239835 0.00E+00 0.14E+00* 0.28E+00* 0.29E+01 0.14E+02 NoneDa 0. + 2 -15.29698672 -31.11459895 12.88414556 -0.12E+00* 0.38E-01* 0.20E-01* 0.13E+01 0.49E+00 Damp 0. + 3 -15.29930797 -31.07311208 12.84033745 -0.23E-02* 0.11E-01* 0.20E-01* 0.16E+00 0.24E+00 QNRc2D 0. + 4 -15.29957417 -31.08225904 12.84921820 -0.27E-03* 0.66E-02* 0.16E-02* 0.23E-01 0.23E-01 QNRc2D 0. + 5 -15.29961877 -31.07961286 12.84652742 -0.45E-04* 0.38E-03* 0.23E-03* 0.65E-02 0.61E-02 QNRc2D 0. + 6 -15.29961918 -31.08070332 12.84761747 -0.40E-06* 0.14E-03* 0.43E-04 0.95E-03 0.35E-03 QNRc2D 0. + 7 -15.29961920 -31.08057444 12.84748857 -0.26E-07* 0.63E-05 0.29E-05 0.11E-03 0.37E-04 QNRc2D 0. + 8 -15.29961920 -31.08056835 12.84748248 -0.64E-10 0.24E-06 0.21E-06 0.11E-04 0.11E-04 QNRc2D 0. + + Convergence after 8 Macro Iterations and 0 additional LS Iterations... + + + + This job can be restarted with the RESTART option! + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -15.2996192048 + One-electron energy -31.0805683522 + Two-electron energy 12.8474824808 + Nuclear repulsion energy 2.9334666667 + Kinetic energy (interpolated) 6.1954432415 + Virial theorem 2.4694954999 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002121 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -1.1120 -0.6212 0.0542 0.2138 0.4358 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 CL 1s 0.5567 -0.2008 0.1222 0.1228 -0.2948 + 2 CL 1s 0.3210 -0.3591 0.3044 0.1139 -2.8547 + 3 CL 2pz -0.0716 -0.4200 -0.0907 -0.2626 -0.0007 + 4 CL 2pz -0.0017 -0.2556 -0.0850 -0.7319 1.7922 + 5 H 1s 0.2375 0.5605 -0.5447 -1.0127 2.7651 + 6 H 1s -0.0315 -0.0291 -0.9062 0.3257 0.7789 + 7 H 1s 0.0093 -0.0291 -0.3155 0.4431 -0.5533 + 8 H 2pz 0.0530 0.0982 0.0732 0.3062 1.8471 + 9 H 2pz 0.0020 0.0115 0.0354 0.2635 1.2973 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy -0.4798 0.3269 + Occ. No. 2.0000 0.0000 + + 1 CL 2px 0.5332 0.1492 + 2 CL 2px 0.5408 0.5678 + 3 H 2px 0.0553 -0.9775 + 4 H 2px 0.0193 -0.7396 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.4798 0.3269 + Occ. No. 2.0000 0.0000 + + 1 CL 2py 0.5332 -0.1492 + 2 CL 2py 0.5408 -0.5678 + 3 H 2py 0.0553 0.9775 + 4 H 2py 0.0193 0.7396 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL H + 1s 1.8766 0.9463 + 2px 1.9410 0.0590 + 2pz 1.1297 0.0474 + 2py 1.9410 0.0590 + Total 6.8884 1.1116 + + N-E 0.1116 -0.1116 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + CL :E H :E 1.207 + + + Expectation values of various operators + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -8.00000000 + Total nuclear 8.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 -17.36853123 + Total nuclear 0.00000000 0.00000000 16.80000000 + Total 0.00000000 0.00000000 -0.56853123 + Total 0.00000000 0.00000000 -1.44506218 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -12.55769426 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 + Total -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -7.08424631 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 1.42835058 0.00000000 0.00000000 1.42835058 0.00000000 -2.85670116 + Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 + Total -1.30837339 0.00000000 0.00000000 -1.30837339 0.00000000 2.61674678 + + + Statistics and timing + --------------------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Part of the program CPU fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input processing : 0.00 0.00 + 2) Wave function optimization : 0.03 0.30 + Line Search Iterations (QNR steps) : 0.01 0.10 + a ) calculation of the density : 0.00 0.00 + b ) contraction with integrals : 0.02 0.20 + c ) acceleration of convergence : 0.01 0.10 + recursive BFGS (QNR steps) : 0.00 0.00 + d ) solution to Roothaan-Hall equations : 0.00 0.00 + d') rotate MOs C with U (QNR steps) : 0.00 0.00 + U=exp(kap) : 0.00 0.00 + via Taylor expansion (sin/cos) : 0.00 0.00 + via transformation to Schur basis : 0.00 0.00 + e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 + f ) other calculations : 0.00 0.00 + 3) Final processing (generation of outputs) : 0.04 0.40 + + T O T A L : 0.10 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 + 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 + 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 + 29 SOYVEC 0.00 0.00 0.00 0.01 0.00 + 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 + 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 + 36 GRADIENT 0.00 0.00 0.00 0.01 0.00 + 37 SODGRAD 0.00 0.00 0.00 0.01 0.00 + 38 SOXVEC 0.00 0.00 0.00 0.01 0.00 + 39 SODELTA 0.00 0.00 0.00 0.01 0.00 + 40 ORDINT 2.28 0.07 18.03 0.00 0.03 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.08 20.03 0.06 0.04 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.00 + WfCtl 0.07 + SCF 0.08 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.00 + WfCtl 0.18 + SCF 0.25 + Communication 0.00 + + Task statistic: + 1 + Tasks 0. + SO_ShlQ 0. + Disksize 0. + +--- Stop Module: scf at Fri Oct 7 14:26:36 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:26:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MBPT2 with 2000 MB of memory + at 14:26:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * HCl molecule * + * * + ************************************************************************************************************************** + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 CL 0.00000 0.00000 1.27003 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 2.933467 + + + + Contents of RUNFILE file: + ------------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Number of basis functions 9 4 4 0 + Frozen occupied orbitals 0 0 0 0 + Active occupied orbitals 2 1 1 0 + Active external orbitals 7 3 3 0 + Deleted external orbitals 0 0 0 0 + + + Energies of the active occupied orbitals + + symmetry species 1 -1.112016 -0.621179 + + symmetry species 2 -0.479803 + + symmetry species 3 -0.479803 + + + Energies of the active external orbitals + + symmetry species 1 0.054172 0.213791 0.435773 0.908903 1.312941 + 2.051466 9.007901 + + symmetry species 2 0.326945 0.928862 1.847669 + + symmetry species 3 0.326945 0.928862 1.847669 + + + ******************************************************************************************************** + * Results * + ******************************************************************************************************** + + Conventional algorithm used... + + SCF energy = -15.2996192048 a.u. + Second-order correlation energy = -0.0546233427 a.u. + + Total energy = -15.3542425474 a.u. + Coefficient for the reference state = 0.9896877071 + + + + + + + + Data processing and timing information: + + Section time(sec) + CPU Elapsed + + Input data processing 0.00 0.06 + Transformation of integrals 0.00 0.00 + MBPT2 calculations (BJAI) 0.00 0.00 + Total MBPT2 calculations 0.00 0.06 + + + + CPU times: + 1 + + Elapsed times: + 1 + + Task statistic: + 1 + +--- Stop Module: mbpt2 at Fri Oct 7 14:26:37 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:26:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:26:38 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Orbital specification was read from input. + + Header of the ONEINT file: + -------------------------- + HCl molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 CL 0.00000 0.00000 1.27003 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 2.933467 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 10 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 6 2 2 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 9 4 4 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 55 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-06 + Threshold for max BLB element 0.100E-06 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 3 of symmetry 1 MO space 2 weight is 0.406177 + 1 1 14 1 -15.30216083 0.00E+00 -0.66E+00* 2 7 1 0.22E-02* 0.00 0.00 SX NO 0.00 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 3 of symmetry 1 MO space 2 weight is 0.389561 + 2 1 12 1 -15.31428254 -0.12E-01* -0.69E+00* 3 4 1 0.10E-01* 0.00 0.00 SX NO 0.00 + 3 1 9 1 -15.33358481 -0.19E-01* 0.96E-01* 2 8 1 -0.16E-01* 0.00 0.00 SX NO 0.00 + 4 1 8 1 -15.33524272 -0.17E-02* -0.64E-01* 2 8 1 -0.41E-02* 0.00 0.00 SX NO 0.00 + 5 1 8 1 -15.33575661 -0.51E-03* 0.74E-01* 1 3 1 0.19E-02* 0.00 2.50 LS YES 0.00 + 6 1 8 1 -15.33603989 -0.28E-03* 0.34E-01* 1 3 1 0.31E-02* 0.00 1.34 QN YES 0.00 + 7 1 7 1 -15.33608832 -0.48E-04* -0.12E-01* 2 8 1 0.15E-02* 0.00 1.34 QN YES 0.00 + 8 1 6 1 -15.33609537 -0.70E-05* -0.20E-02* 2 5 1 -0.17E-03* 0.00 1.20 QN YES 0.00 + 9 1 6 1 -15.33609601 -0.63E-06* 0.89E-03* 1 3 1 -0.15E-03* 0.00 1.28 QN YES 0.00 + 10 1 6 1 -15.33609610 -0.90E-07* 0.28E-03* 2 8 1 -0.61E-04* 0.00 1.24 QN YES 0.00 + 11 1 5 1 -15.33609611 -0.11E-07* 0.73E-04* 2 8 1 -0.13E-04* 0.00 1.27 QN YES 0.00 + 12 1 4 1 -15.33609611 -0.12E-08* 0.18E-04* 1 5 1 0.22E-05* 0.00 1.15 QN YES 0.00 + 13 1 3 1 -15.33609611 -0.61E-10 0.47E-05* 2 8 1 0.85E-06* 0.00 1.15 QN YES 0.00 + 14 1 2 1 -15.33609611 -0.31E-11 0.11E-05* 2 7 1 0.11E-06* 0.00 1.14 QN YES 0.00 + 15 1 2 1 -15.33609611 -0.18E-12 -0.36E-06* 2 8 1 -0.35E-07 0.00 1.33 QN YES 0.00 + 16 1 1 1 -15.33609611 -0.28E-13 0.14E-07 2 8 1 -0.22E-07 0.00 1.07 QN YES 0.00 + Convergence after 16 iterations + 17 1 1 1 -15.33609611 -0.11E-13 0.14E-07 2 8 1 -0.23E-07 0.00 1.07 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -15.336096 + conf/sym 11 22 33 Coeff Weight + 8 20 20 20 -0.99000 0.98010 + 16 02 20 20 0.09707 0.00942 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.976076 0.024577 + sym 2: 1.991889 0.007785 + sym 3: 1.991889 0.007785 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 10 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 6 2 2 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 9 4 4 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -15.33609611 + RASSCF energy for state 1 -15.33609611 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.198E-07 + Max non-diagonal density matrix element 0.143E-07 + Maximum BLB matrix element -0.225E-07 + (orbital pair 2, 8 in symmetry 1) + Norm of electronic gradient 0.468E-07 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -15.33609611 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -1.0519 0.0000 0.0000 0.0670 + Occ. No. 2.0000 1.9761 0.0246 0.0000 + + 1 CL 1s 0.5929 0.0127 0.1956 -0.0769 + 2 CL 1s 0.4327 -0.2092 0.6460 -0.1730 + 3 CL 2pz 0.0827 -0.4234 -0.7523 -0.0083 + 4 CL 2pz 0.0858 -0.2375 -0.4113 -0.1396 + 5 H 1s 0.0123 0.6035 -1.3619 0.1752 + 6 H 1s -0.0193 -0.0436 0.0632 0.9403 + 7 H 1s 0.0200 -0.0188 0.0625 0.4268 + 8 H 2pz 0.0127 0.1008 -0.2205 -0.0527 + 9 H 2pz -0.0030 0.0096 -0.0816 -0.0102 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9919 0.0078 + + 1 CL 2px 0.5320 1.0271 + 2 CL 2px 0.5354 -0.7319 + 3 H 2px 0.0647 -0.4450 + 4 H 2px 0.0255 -0.1719 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9919 0.0078 + + 1 CL 2py 0.5320 -1.0271 + 2 CL 2py 0.5354 0.7319 + 3 H 2py 0.0647 0.4450 + 4 H 2py 0.0255 0.1719 + + Von Neumann Entropy (Root 1) = 0.16914 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL H + 1s 1.8910 0.9399 + 2px 1.9256 0.0741 + 2pz 1.1306 0.0391 + 2py 1.9256 0.0741 + Total 6.8729 1.1271 + + N-E 0.1271 -0.1271 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + CL :E H :E 1.200 + + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -8.00000000 + Total nuclear 8.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 -17.27746957 + Total nuclear 0.00000000 0.00000000 16.80000000 + Total 0.00000000 0.00000000 -0.47746957 + Total 0.00000000 0.00000000 -1.21360654 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -9.72245165 0.00000000 0.00000000 -9.72245165 0.00000000 -12.69815678 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 + Total -9.72245165 0.00000000 0.00000000 -9.72245165 0.00000000 -7.22470884 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 1.48785257 0.00000000 0.00000000 1.48785257 0.00000000 -2.97570513 + Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 + Total -1.24887141 0.00000000 0.00000000 -1.24887141 0.00000000 2.49774281 + + + Input file to MOLDEN was generated! + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + + Timings + ------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + time fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input section : 0.02 0.11 + - Input processing : 0.02 0.11 + - Create GUGA tables : 0.00 0.00 + - Create determinant tables : 0.00 0.00 + 2) Wave function optimization : 0.12 0.63 + - transformation section : 0.01 0.05 + . AO=>MO integral transformation : 0.00 0.00 + . Fock-matrix generation : 0.00 0.00 + - CI optimization : 0.06 0.32 + . construct Hdiag : 0.00 0.00 + . construct Hsel : 0.03 0.16 + . Davidson diagonalization : 0.00 0.00 + .. sigma vector generation : 0.00 0.00 + .. HCSCE : 0.00 0.00 + .. page_in/page_out : 0.00 0.00 + . density matrix generation : 0.02 0.11 + - orbital optimization : 0.05 0.26 + 3) Output section : 0.05 0.26 + - Create/update the file RELAX : 0.01 0.05 + - Create/update the file RUNFILE : 0.00 0.00 + - Create/update the file JOBIPH : 0.04 0.21 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total : 0.19 1.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.05 0.01 0.05 0.00 0.00 + 13 TRAINT 0.00 0.02 0.07 0.02 0.09 + 15 JOBIPH 0.57 0.06 0.56 0.20 8.12 + 27 TEMP02 0.01 0.16 0.05 0.06 0.02 + 37 TEMP01 0.00 0.00 0.00 0.00 0.00 + 40 ORDINT 2.28 0.18 45.03 0.00 0.00 + 77 ONEINT 0.99 0.21 127.00 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.64 172.76 0.28 8.23 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + +--- Stop Module: rasscf at Fri Oct 7 14:26:38 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:26:39 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:26:39 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + HCl molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:34 2016 + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 CL 0.00000 0.00000 1.27003 + 2 H 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 2.933467 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 10 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 55 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 2 2 2 0 + Secondary orbitals 6 2 2 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 9 4 4 0 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 104254 + MKRHS : 102430 + SIGMA : 111384 + DIADNS: 648 + PRPCTL: 112436 + Available workspace: 262134534 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- + TRAONE OrdInt status: non-squared +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- + The internal wave function representation has been changed to use quasi-canoni + cal orbitals: + those which diagonalize the Fock matrix within inactive-inactive, + active-active and virtual-virtual submatrices. + + + Molecular orbitals: + ------------------- + + Title: Quasi-canonical orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 + Energy -1.0519 -0.6789 0.4344 0.0670 0.4115 0.8102 1.2134 2.0486 + + 1 CL 1s 0.5929 0.0135 0.1955 -0.0769 -0.2210 0.1255 0.2054 -0.0325 + 2 CL 1s 0.4327 -0.2066 0.6468 -0.1730 -2.5955 0.2897 1.9026 0.8934 + 3 CL 2pz 0.0827 -0.4263 -0.7506 -0.0083 -0.0299 0.9663 -0.1013 -0.5568 + 4 CL 2pz 0.0858 -0.2391 -0.4103 -0.1396 1.3288 -1.7188 -1.0045 -0.3597 + 5 H 1s 0.0123 0.5982 -1.3643 0.1752 2.1687 -0.9630 -1.7633 -0.7564 + 6 H 1s -0.0193 -0.0434 0.0634 0.9403 0.7693 -0.0686 -0.9639 -0.2771 + 7 H 1s 0.0200 -0.0186 0.0626 0.4268 -0.3523 0.3263 1.3282 0.3330 + 8 H 2pz 0.0127 0.0999 -0.2209 -0.0527 1.8400 0.0627 -0.9310 -1.1132 + 9 H 2pz -0.0030 0.0093 -0.0816 -0.0102 1.3151 0.2471 -0.7745 0.5468 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 4 + Energy -0.4808 0.7276 0.5848 1.7955 + + 1 CL 2px 0.5360 1.0250 -0.6607 0.0275 + 2 CL 2px 0.5325 -0.7339 1.3511 -0.1489 + 3 H 2px 0.0629 -0.4453 -0.9739 -0.4483 + 4 H 2px 0.0249 -0.1720 -0.6986 0.9142 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 + Energy -0.4808 0.7276 0.5848 1.7955 + + 1 CL 2py 0.5360 -1.0250 -0.6607 -0.0275 + 2 CL 2py 0.5325 0.7339 1.3511 0.1489 + 3 H 2py 0.0629 0.4453 -0.9739 0.4483 + 4 H 2py 0.0249 0.1720 -0.6986 -0.9142 + + + With new orbitals, the CI array is: +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 8 ( 3:1: 2/ 2) 20 20 20 -0.989936 0.979973 + 16 ( 3:1: 2/ 4) 02 20 20 0.097065 0.009422 + + TRAONE OrdInt status: non-squared +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Find transformation matrices to eigenbasis of block-diagonal part of H0. + Eliminate linear dependency. Thresholds for: + Initial squared norm : 0.1000E-09 + Eigenvalue of scaled S: 0.1000E-07 + + Condition numbers are computed after diagonal scaling and after removal of + linear dependency. Resulting sizes, condition numbers, and times: + + Case VJTU + Size: 56 56 56 48 + Reduced: 51 0 0 0 + Cond nr: 0.64E+07 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJTIP + Size: 9 4 4 4 + Reduced: 9 0 0 0 + Cond nr: 0.28E+04 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJTIM + Size: 3 4 4 4 + Reduced: 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case ATVX + Size: 56 56 56 48 + Reduced: 51 51 51 0 + Cond nr: 0.39E+07 0.24E+08 0.24E+08 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case AIVX + Size: 24 16 16 16 + Reduced: 23 16 16 0 + Cond nr: 0.40E+05 0.59E+03 0.59E+03 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJAIP + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 1.1 1.1 1.1 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJAIM + Size: 2 2 2 0 + Reduced: 0 0 0 0 + Cond nr: 0.0 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BVATP + Size: 9 4 4 4 + Reduced: 9 4 4 4 + Cond nr: 0.28E+04 0.15E+03 0.15E+03 0.41E+03 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BVATM + Size: 3 4 4 4 + Reduced: 3 4 4 4 + Cond nr: 24. 79. 79. 0.14E+03 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BJATP + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 1.1 1.1 1.1 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BJATM + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 1.1 1.1 1.1 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + CPU Sum: 0.0 0.0 0.0 0.0 + Total nr of CASPT2 parameters: + Before reduction: 1582 + After reduction: 1521 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 -0.000328 -0.001131 -0.004527 -0.005471 -0.000280 -0.009101 -0.001547 -0.000612 -0.022996 0.007660 + 2 -0.000340 -0.001183 -0.004645 -0.005570 -0.000279 -0.009166 -0.001560 -0.000629 -0.023370 0.001496 + 3 -0.000341 -0.001184 -0.004654 -0.005574 -0.000276 -0.009176 -0.001567 -0.000630 -0.023403 0.000297 + 4 -0.000341 -0.001185 -0.004650 -0.005571 -0.000276 -0.009174 -0.001567 -0.000630 -0.023394 0.000053 + 5 -0.000341 -0.001185 -0.004650 -0.005570 -0.000276 -0.009174 -0.001567 -0.000630 -0.023393 0.000009 + 6 -0.000341 -0.001185 -0.004650 -0.005570 -0.000276 -0.009174 -0.001567 -0.000630 -0.023393 0.000002 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Correlation energy /Case, /Symm, and sums: + VJTU -0.00034113 0.00000000 0.00000000 0.00000000 -0.00034113 + VJTIP -0.00118494 0.00000000 0.00000000 0.00000000 -0.00118494 + VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + ATVX -0.00210219 -0.00127373 -0.00127373 0.00000000 -0.00464964 + AIVX -0.00491348 -0.00032844 -0.00032844 0.00000000 -0.00557037 + VJAIP -0.00017892 -0.00004845 -0.00004845 0.00000000 -0.00027583 + VJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + BVATP -0.00599001 -0.00024068 -0.00024068 -0.00024670 -0.00671809 + BVATM -0.00000032 -0.00105840 -0.00105840 -0.00033872 -0.00245583 + BJATP -0.00098502 -0.00016804 -0.00016804 0.00000000 -0.00132111 + BJATM -0.00011134 -0.00006732 -0.00006732 0.00000000 -0.00024598 + BJAIP -0.00062998 0.00000000 0.00000000 0.00000000 -0.00062998 + BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Summed: -0.01643734 -0.00318507 -0.00318507 -0.00058542 -0.02339290 + + Reference energy: -15.3360961080 + E2 (Non-variational): -0.0233928976 + E2 (Variational): -0.0233928901 + Total energy: -15.3594889980 + Residual norm: 0.0000003280 + Reference weight: 0.99240 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0138235624 + One Inactive Excited: -0.0074785900 + Two Inactive Excited: -0.0020907452 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. + The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions + and makes H0 diagonal within type. + DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. + RHS VALUE : Right-Hand Side of CASPT2 Eqs. + COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. + Thresholds used: + Denominators: 0.3000 + Coefficients: 0.0250 + Energy contributions: 0.0050 + +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Computing approximated density. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + The active/active submatrices of the density + matrix is roughly approximated only. + + The CASPT2 orbitals are computed as natural orbitals of a density matrix + defined as: + D = (D0 + D1 + D2)/<PSI|PSI> (Default option) + where D0..D2 are zeroth..2nd order contributions + and |PSI> is the total wave function. + A new RasOrb file named PT2ORB is prepared. + + + Molecular orbitals: + ------------------- + + Title: Output orbitals from CASPT2 + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Occ. No. 1.9965 1.9734 0.0249 0.0036 0.0015 0.0005 + + 1 CL 1s 0.5929 0.0160 0.2098 0.2730 -0.6550 0.0631 + 2 CL 1s 0.4218 0.2296 0.7606 1.1614 -1.0332 -2.2103 + 3 CL 2pz 0.0620 0.4272 -0.7055 0.6736 -0.1980 0.7263 + 4 CL 2pz 0.0742 0.2410 -0.5581 -1.7758 0.8010 0.6491 + 5 H 1s 0.0414 -0.6022 -1.4988 -1.4888 1.3301 1.6612 + 6 H 1s -0.0213 0.0429 0.0300 -0.2051 1.0966 0.7556 + 7 H 1s 0.0191 0.0198 0.1130 0.1774 -0.6212 -0.8865 + 8 H 2pz 0.0179 -0.0997 -0.2910 -0.9799 0.6067 1.7479 + 9 H 2pz -0.0024 -0.0096 -0.1024 -0.2603 0.8627 0.2089 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Occ. No. 1.9893 0.0081 0.0020 + + 1 CL 2px 0.5325 -1.0443 0.5312 + 2 CL 2px 0.5343 0.7666 -1.0825 + 3 H 2px 0.0655 0.4130 1.0812 + 4 H 2px 0.0260 0.1636 0.1652 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Occ. No. 1.9893 0.0081 0.0020 + + 1 CL 2py -0.5325 1.0443 -0.5312 + 2 CL 2py -0.5343 -0.7666 1.0825 + 3 H 2py -0.0655 -0.4130 -1.0812 + 4 H 2py -0.0260 -0.1636 -0.1652 + + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL H + 1s 1.8869 0.9415 + 2px 1.9230 0.0766 + 2pz 1.1318 0.0406 + 2py 1.9230 0.0766 + Total 6.8647 1.1353 + + N-E 0.1353 -0.1353 + + Total electronic charge= 8.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + CL :E H :E 1.199 + + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -8.00000000 + Total nuclear 8.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 -17.26464658 + Total nuclear 0.00000000 0.00000000 16.80000000 + Total 0.00000000 0.00000000 -0.46464658 + Total 0.00000000 0.00000000 -1.18101376 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -9.73113688 0.00000000 0.00000000 -9.73113688 0.00000000 -12.74915773 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 + Total -9.73113688 0.00000000 0.00000000 -9.73113688 0.00000000 -7.27570979 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 1.50901043 0.00000000 0.00000000 1.50901043 0.00000000 -3.01802085 + Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 + Total -1.22771355 0.00000000 0.00000000 -1.22771355 0.00000000 2.45542709 + + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -15.35948900 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.02 + CASPT2 equations 3.46 0.55 + Properties 0.76 0.11 + Gradient/MS coupling 0.00 0.00 + Total time 4.23 0.68 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 8 ( 3:1: 2/ 2) 20 20 20 -0.989999 0.980099 + 16 ( 3:1: 2/ 4) 02 20 20 0.097067 0.009422 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 10 LUCIEX 0.05 0.00 0.00 0.00 0.00 + 11 JOBMIX 0.57 0.00 0.00 0.03 0.54 + 12 RUNFILE 0.08 0.01 0.05 0.01 0.05 + 15 JOBIPH 0.57 0.03 0.09 0.00 0.00 + 16 MOLONE 0.46 0.01 0.01 0.01 0.01 + 20 ORDINT 2.28 0.02 6.03 0.00 0.03 + 30 DRARR 0.00 0.00 0.00 0.00 0.00 + 50 LUHLF1 4.63 7.33 3.13 3.69 1.64 + 60 LUHLF2 28.92 2.62 5.64 0.25 0.32 + 70 LUHLF3 2.53 0.05 0.09 0.03 0.08 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + 80 MOLINT 3.67 0.40 0.19 0.24 0.17 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 10.47 17.17 4.27 2.84 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 49 55 2640485 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:26:40 2016 /rc=0 --- +--- Start Module: seward at Fri Oct 7 14:26:41 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:26:41 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Basis Set 1 Label: CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ. + Basis set is read from library:basis_library + Basis Set Reference(s): + Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284 + core [Ne], Valence [3s, 3p] + + + + + Basis Set 2 Label: H.ANO-L...3S2P. + Basis set is read from library:basis_library + Basis Set Reference(s): + P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos + Theor. Chim. Acta 77, 291 (1990) + + + SEWARD will generate: + Multipole Moment integrals up to order 3 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals modified with ECP contributions + Electric potential for 2 points + Electric field integrals for 2 points + + **************************************************************************************** + * * + * HCl molecule * + * * + **************************************************************************************** + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 17.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 2 X + p 3 2 X + + Effective Core Potential specification: + ======================================= + + Projection basis set + Shell nPrim nBasis + s 18 18 + p 17 17 + d 15 15 + + Label Cartesian Coordinates / Bohr + + CL 0.0000000000 0.0000000000 2.4000000000 + Basis set label:H.ANO-L...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + + Label Cartesian Coordinates / Bohr + + H 0.0000000000 0.0000000000 0.0000000000 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 CL 0.000000 0.000000 2.400000 0.000000 0.000000 1.270025 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 35.97668 + + Center of mass + X Y Z + 0.00000 0.00000 2.33277 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.00000 0.00000 0.06723 34.96885 + 0.00000 0.00000 -2.33277 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.1029E+05 + Y 0.0000E+00 0.1029E+05 + Z 0.0000E+00 0.0000E+00 0.0000E+00 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.1029E+05 0.1029E+05 0.0000E+00 + X' Y' Z' + Eigenvectors: + X 0.1000E+01 0.0000E+00 0.0000E+00 + Y 0.0000E+00 0.1000E+01 0.0000E+00 + Z 0.0000E+00 0.0000E+00 0.1000E+01 + + The Rotational Constants + (cm-1) (GHz) + 10.669 319.850 + 10.669 319.850 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0) = 0.000 + + E(J= 1) = 21.338 + + E(J= 2) = 64.014 + + E(J= 3) = 128.029 + + E(J= 4) = 213.381 + + E(J= 5) = 320.072 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... + + Type + s + No. Exponent Contraction Coefficients + 1 0.223100000D+01 -0.490059 0.000000 + 2 0.472000000D+00 1.254268 0.000000 + 3 0.163100000D+00 0.000000 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 4 0.629600000D+01 -0.063564 0.000000 + 5 0.633300000D+00 1.014136 0.000000 + 6 0.181900000D+00 0.000000 1.000000 + + + Basis set:H.ANO-L...3S2P...... + + Type + s + No. Exponent Contraction Coefficients + 7 0.188614450D+03 0.000964 -0.001312 0.002422 + 8 0.282765960D+02 0.007492 -0.010345 0.020338 + 9 0.642483000D+01 0.037595 -0.050495 0.089639 + 10 0.181504100D+01 0.143395 -0.207386 0.442291 + 11 0.591063000D+00 0.348636 -0.435088 0.575714 + 12 0.212149000D+00 0.438297 -0.024730 -0.980289 + 13 0.798910000D-01 0.165107 0.322526 -0.672154 + 14 0.279620000D-01 0.021023 0.707275 1.141768 + + Type + p + No. Exponent Contraction Coefficients + 15 0.230500000D+01 0.112790 -0.210869 + 16 0.806750000D+00 0.418508 -0.594380 + 17 0.282362000D+00 0.470008 0.089689 + 18 0.988270000D-01 0.182626 0.861163 + + Number of primitives 32 + Number of basis functions 17 + + + Centers for electric field option + mat. size = 3x 2 + 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2.40000000 0.00000000 + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 1 CL 1s 1 1 + 2 CL 1s 1 1 + 3 CL 2pz 1 1 + 4 CL 2pz 1 1 + 5 H 1s 2 1 + 6 H 1s 2 1 + 7 H 1s 2 1 + 8 H 2pz 2 1 + 9 H 2pz 2 1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xz, Ry + + Basis Label Type Center Phase + 10 CL 2px 1 1 + 11 CL 2px 1 1 + 12 H 2px 2 1 + 13 H 2px 2 1 + + Irreducible representation : b2 + Basis function(s) of irrep: y, yz, Rx + + Basis Label Type Center Phase + 14 CL 2py 1 1 + 15 CL 2py 1 1 + 16 H 2py 2 1 + 17 H 2py 2 1 + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 9 4 4 0 + + + Nuclear Potential Energy 2.91666667 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 9 4 4 0 + + + Header from vector file: + +* SCF orbitals + + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation X Y Z + ------------------------------------------------------------------------ + 1 1 2.00000000 0.00000000 0.00000000 -3.86117760 + 1 2 2.00000000 0.00000000 0.00000000 -4.15294444 + 2 1 2.00000000 0.00000000 0.00000000 -4.67720460 + 3 1 2.00000000 0.00000000 0.00000000 -4.67720460 + ------------------------------------------------------------------------ + Total electronic 0.00000000 0.00000000 -17.36853123 + Total nuclear 0.00000000 0.00000000 16.80000000 + Total 0.00000000 0.00000000 -0.56853123 + Total 0.00000000 0.00000000 -1.44506218 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation XX XY XZ YY YZ ZZ + ------------------------------------------------------------------------------------------------------------------------ + 1 1 2.00000000 -1.75828654 0.00000000 0.00000000 -1.75828654 0.00000000 -2.75885816 + 1 2 2.00000000 -1.49001822 0.00000000 0.00000000 -1.49001822 0.00000000 -6.25046654 + 2 1 2.00000000 -4.83951625 0.00000000 0.00000000 -1.61317208 0.00000000 -1.77418478 + 3 1 2.00000000 -1.61317208 0.00000000 0.00000000 -4.83951625 0.00000000 -1.77418478 + ------------------------------------------------------------------------------------------------------------------------ + Total electronic -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -12.55769426 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47344794 + Total -9.70099310 0.00000000 0.00000000 -9.70099310 0.00000000 -7.08424631 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation XX XY XZ YY YZ ZZ + ------------------------------------------------------------------------------------------------------------------------ + 1 1 2.00000000 0.50028581 0.00000000 0.00000000 0.50028581 0.00000000 -1.00057163 + 1 2 2.00000000 2.38022416 0.00000000 0.00000000 2.38022416 0.00000000 -4.76044832 + 2 1 2.00000000 -3.14583782 0.00000000 0.00000000 1.69367843 0.00000000 1.45215939 + 3 1 2.00000000 1.69367843 0.00000000 0.00000000 -3.14583782 0.00000000 1.45215939 + ------------------------------------------------------------------------------------------------------------------------ + Total electronic 1.42835058 0.00000000 0.00000000 1.42835058 0.00000000 -2.85670116 + Total nuclear -2.73672397 0.00000000 0.00000000 -2.73672397 0.00000000 5.47344794 + Total -1.30837339 0.00000000 0.00000000 -1.30837339 0.00000000 2.61674678 + + + + 3-rd cartesian moments: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation XXX XXY XXZ XYY XYZ XZZ + ------------------------------------------------------------------------------------------------------------------------ + 1 1 2.00000000 0.00000000 0.00000000 0.50713402 0.00000000 0.00000000 0.00000000 + 1 2 2.00000000 0.00000000 0.00000000 0.16216307 0.00000000 0.00000000 0.00000000 + 2 1 2.00000000 0.00000000 0.00000000 0.08771453 0.00000000 0.00000000 0.00000000 + 3 1 2.00000000 0.00000000 0.00000000 0.02923818 0.00000000 0.00000000 0.00000000 + ------------------------------------------------------------------------------------------------------------------------ + Total electronic 0.00000000 0.00000000 0.78624980 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.78624980 0.00000000 0.00000000 0.00000000 + + Irrep Orb Occupation YYY YYZ YZZ ZZZ + ---------------------------------------------------------------------------------------- + 1 1 2.00000000 0.00000000 0.50713402 0.00000000 3.15076467 + 1 2 2.00000000 0.00000000 0.16216307 0.00000000 6.95219697 + 2 1 2.00000000 0.00000000 0.02923818 0.00000000 0.32603551 + 3 1 2.00000000 0.00000000 0.08771453 0.00000000 0.32603551 + ---------------------------------------------------------------------------------------- + Total electronic 0.00000000 0.78624980 0.00000000 10.75503266 + Total nuclear 0.00000000 0.00000000 0.00000000 -12.69234668 + Total 0.00000000 0.78624980 0.00000000 -1.93731402 + + + Cartesian 3-pole moment: origin at ( 0.00000000, 0.00000000, 2.33276811) + ---------------------------------------------------------------------------- + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation XXX XXY XXZ XYY XYZ XZZ + ------------------------------------------------------------------------------------------------------------------------ + 1 1 2.00000000 0.00000000 0.00000000 -0.81468131 0.00000000 0.00000000 0.00000000 + 1 2 2.00000000 0.00000000 0.00000000 -3.23285388 0.00000000 0.00000000 0.00000000 + 2 1 2.00000000 0.00000000 0.00000000 -0.00220778 0.00000000 0.00000000 0.00000000 + 3 1 2.00000000 0.00000000 0.00000000 -0.14839866 0.00000000 0.00000000 0.00000000 + ------------------------------------------------------------------------------------------------------------------------ + Total electronic 0.00000000 0.00000000 -4.19814163 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 6.34617334 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 2.14803171 0.00000000 0.00000000 0.00000000 + + Irrep Orb Occupation YYY YYZ YZZ ZZZ + ---------------------------------------------------------------------------------------- + 1 1 2.00000000 0.00000000 -0.81468131 0.00000000 1.62936262 + 1 2 2.00000000 0.00000000 -3.23285388 0.00000000 6.46570775 + 2 1 2.00000000 0.00000000 -0.14839866 0.00000000 0.15060644 + 3 1 2.00000000 0.00000000 -0.00220778 0.00000000 0.15060644 + ---------------------------------------------------------------------------------------- + Total electronic 0.00000000 -4.19814163 0.00000000 8.39628325 + Total nuclear 0.00000000 6.34617334 0.00000000 -12.69234668 + Total 0.00000000 2.14803171 0.00000000 -4.29606343 + + + Electric Potential: centre no. 1( 0.00000000, 0.00000000, 2.40000000) + ------------------------------------------------------------------------ + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation + ---------------------------------------- + 1 1 2.00000000 -1.40206058 + 1 2 2.00000000 -1.19718216 + 2 1 2.00000000 -1.27602924 + 3 1 2.00000000 -1.27602924 + ---------------------------------------- + Total electronic -5.15130122 + Total nuclear 0.41666667 + Total -4.73463455 + + + Electric Potential: centre no. 2( 0.00000000, 0.00000000, 0.00000000) + ------------------------------------------------------------------------ + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation + ---------------------------------------- + 1 1 2.00000000 -1.09102370 + 1 2 2.00000000 -1.27618594 + 2 1 2.00000000 -0.73438353 + 3 1 2.00000000 -0.73438353 + ---------------------------------------- + Total electronic -3.83597670 + Total nuclear 2.91666667 + Total -0.91931003 + + + Electric field: centre no. 1( 0.00000000, 0.00000000, 2.40000000) + ------------------------------------------------------------------------ + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation X Y Z + ------------------------------------------------------------------------ + 1 1 2.00000000 0.00000000 0.00000000 -0.22018785 + 1 2 2.00000000 0.00000000 0.00000000 0.18744817 + 2 1 2.00000000 0.00000000 0.00000000 -0.00979070 + 3 1 2.00000000 0.00000000 0.00000000 -0.00979070 + ------------------------------------------------------------------------ + Total electronic 0.00000000 0.00000000 -0.05232107 + Total nuclear 0.00000000 0.00000000 0.17361111 + Total 0.00000000 0.00000000 0.12129004 + + + Electric field: centre no. 2( 0.00000000, 0.00000000, 0.00000000) + ------------------------------------------------------------------------ + orbital contributions printed for occupation numbers gt.0.10D-05 + + Irrep Orb Occupation X Y Z + ------------------------------------------------------------------------ + 1 1 2.00000000 0.00000000 0.00000000 0.43176295 + 1 2 2.00000000 0.00000000 0.00000000 0.33727446 + 2 1 2.00000000 0.00000000 0.00000000 0.21810573 + 3 1 2.00000000 0.00000000 0.00000000 0.21810573 + ------------------------------------------------------------------------ + Total electronic 0.00000000 0.00000000 1.20524886 + Total nuclear 0.00000000 0.00000000 -1.21527778 + Total 0.00000000 0.00000000 -0.01002892 + *** + *** WARNING: + *** Guessorb did not produce start orbitals!!! + *** + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 2 ONEINT 0.98 0.00 0.00 0.00 1.95 + 11 RUNFILE 0.08 0.01 0.05 0.00 0.00 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.03 2.53 0.00 1.95 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.00 + Seward 0.04 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.00 + Seward 0.41 + Communication 0.00 + + Task statistic: + 1 + Tasks 0. + SO_ShlQ 0. + +--- Stop Module: seward at Fri Oct 7 14:26:42 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:26:42 2016 /rc=0 --- +--- Module auto spent 9 seconds diff --git a/test/examples/test011.input.out b/test/examples/test011.input.out new file mode 100644 index 0000000000000000000000000000000000000000..6466fe21d028ad2b813a39e12250a8dfcf457eb9 --- /dev/null +++ b/test/examples/test011.input.out @@ -0,0 +1,1375 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test011.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test011.input.4127 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:26:43 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + Methane molecule + Symmetry + xy yz + Basis set + C..... / inline + 6.0 2 + 9 9 + 5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490 + .51190000 .15659000 + 1. 0. 0. 0. 0. 0. 0. 0. 0. + 0. 1. 0. 0. 0. 0. 0. 0. 0. + 0. 0. 1. 0. 0. 0. 0. 0. 0. + 0. 0. 0. 1. 0. 0. 0. 0. 0. + 0. 0. 0. 0. 1. 0. 0. 0. 0. + 0. 0. 0. 0. 0. 1. 0. 0. 0. + 0. 0. 0. 0. 0. 0. 1. 0. 0. + 0. 0. 0. 0. 0. 0. 0. 1. 0. + 0. 0. 0. 0. 0. 0. 0. 0. 1. + 5 5 + 18.841800 4.1592400 1.2067100 .38554000 .12194000 + 1. 0. 0. 0. 0. + 0. 1. 0. 0. 0. + 0. 0. 1. 0. 0. + 0. 0. 0. 1. 0. + 0. 0. 0. 0. 1. + 3 3 + 1.2838000 .34400000 .09220000 + 1. 0. 0. + 0. 1. 0. + 0. 0. 1. + C 0.000000 0.000000 0.000000 + End of basis + Basis set + H..... / inline + 1.0 1 + 6 6 + 82.636374 12.409558 2.8238540 .79767000 .25805300 .08989100 + 1. 0. 0. 0. 0. 0. + 0. 1. 0. 0. 0. 0. + 0. 0. 1. 0. 0. 0. + 0. 0. 0. 1. 0. 0. + 0. 0. 0. 0. 1. 0. + 0. 0. 0. 0. 0. 1. + 3 3 + 1.6625000 .41560000 .10390000 + 1. 0. 0. + 0. 1. 0. + 0. 0. 1. + H 1.190 1.190 1.190 + End of basis + &SCF &END + Title + Methane molecule, start orbitals + ITERATIONS + 20, 20 + Occupied + 2 1 1 1 + &MOTRA &END + Title + Methane molecule. + LumOrb + &GUGA &END + Title + Methane molecule. + Electrons + 8 + Spin + 1 + Symmetry + 4 + Inactive + 1 1 1 1 + Active + 0 0 0 0 + CiAll + 1 + &MRCI &END + Title + Methane molecule + SDCI + >>RM $Project.OrdInt + >>LINK -force $Project.OneInt ONE001 + >>LINK -force $Project.OneInt ONE002 + >>LINK -force $Project.RunFile RUN001 + >>LINK -force $Project.RunFile RUN002 + >>LINK -force $Project.ScfOrb NAT001 + >>LINK -force $Project.CiOrb NAT002 + &GENANO &END + Title + Carbon atom + Project + sets + 2 + Center + C + Weights + 0.5 0.5 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:26:43 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:26:43 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Methane molecule + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the z-axis + Rotation around the x-axis + + + Character Table for D2 + + E C2(z) C2(x) C2(y) + a 1 1 1 1 I + b2 1 -1 1 -1 x, yz, Rx + b1 1 1 -1 -1 xy, Rz, z + b3 1 -1 -1 1 y, xz, Ry + + Unitary symmetry adaptation + + + Basis set label:C.......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 9 X + p 5 5 X + d 3 3 X + Basis set label:H.......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 6 X + p 3 3 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 1.190000 1.190000 1.190000 0.629721 0.629721 0.629721 + 3 H -1.190000 -1.190000 1.190000 -0.629721 -0.629721 0.629721 + 4 H 1.190000 -1.190000 -1.190000 0.629721 -0.629721 -0.629721 + 5 H -1.190000 1.190000 -1.190000 -0.629721 0.629721 -0.629721 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H 3 H 4 H 5 H + 1 C 0.000000 + 2 H 2.061140 0.000000 + 3 H 2.061140 3.365828 0.000000 + 4 H 2.061140 3.365828 3.365828 0.000000 + 5 H 2.061140 3.365828 3.365828 3.365828 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H 3 H 4 H 5 H + 1 C 0.000000 + 2 H 1.090709 0.000000 + 3 H 1.090709 1.781120 0.000000 + 4 H 1.090709 1.781120 1.781120 0.000000 + 5 H 1.090709 1.781120 1.781120 1.781120 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H 1 C 3 H 109.47 + 2 H 1 C 4 H 109.47 + 2 H 1 C 5 H 109.47 + 3 H 1 C 4 H 109.47 + 3 H 1 C 5 H 109.47 + 4 H 1 C 5 H 109.47 + + + Nuclear Potential Energy 13.42666118 au + + + Basis set specifications : + Symmetry species a b2 b1 b3 + Basis functions 30 23 23 23 + +--- Stop Module: seward at Fri Oct 7 14:26:45 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:26:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:26:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Methane molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:43 2016 + + + Title: + Methane molecule, start orbitals + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.62972 0.62972 0.62972 + 3 H -0.62972 -0.62972 0.62972 + 4 H 0.62972 -0.62972 -0.62972 + 5 H -0.62972 0.62972 -0.62972 + -------------------------------------------- + Nuclear repulsion energy = 13.426661 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a b2 b1 b3 + Frozen orbitals 0 0 0 0 + Occupied orbitals 2 1 1 1 + Secondary orbitals 28 22 22 22 + Deleted orbitals 0 0 0 0 + Total number of orbitals 30 23 23 23 + Number of basis functions 30 23 23 23 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -40.10388243 -78.41355644 24.88301283 0.00E+00 0.25E+00* 0.17E+01* 0.18E+01 0.73E+02 NoneDa 0. + 2 -40.20155820 -80.16747884 26.53925946 -0.98E-01* 0.57E-01* 0.31E-01* 0.49E+00 0.24E+01 Damp 0. + 3 -40.21124909 -79.50883225 25.87092199 -0.97E-02* 0.29E-01* 0.31E-01* 0.14E+00 0.28E+00 QNRc2D 0. + 4 -40.21283968 -79.72559160 26.08609074 -0.16E-02* 0.55E-02* 0.20E-02* 0.21E-01 0.11E+00 QNRc2D 0. + 5 -40.21292056 -79.71654479 26.07696305 -0.81E-04* 0.24E-02* 0.55E-03* 0.55E-02 0.19E-01 QNRc2D 0. + 6 -40.21292846 -79.71271525 26.07312561 -0.79E-05* 0.15E-03* 0.59E-04 0.61E-03 0.59E-02 QNRc2D 0. + 7 -40.21292849 -79.71264743 26.07305776 -0.32E-07* 0.78E-05 0.51E-05 0.14E-03 0.11E-02 QNRc2D 0. + 8 -40.21292849 -79.71264803 26.07305836 -0.14E-09 0.46E-06 0.16E-06 0.14E-04 0.12E-03 QNRc2D 0. + + Convergence after 8 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -40.2129284928 + One-electron energy -79.7126480344 + Two-electron energy 26.0730583616 + Nuclear repulsion energy 13.4266611799 + Kinetic energy (interpolated) 40.1500549974 + Virial theorem 1.0015659629 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000001583 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 + Energy -11.2078 -0.9420 0.1338 0.2720 0.2720 0.4128 0.5393 0.5393 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.0009 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 C 1s -0.0072 0.0013 0.0005 0.0000 0.0000 -0.0004 0.0000 0.0000 + 3 C 1s -0.0363 0.0065 0.0027 0.0000 0.0000 -0.0016 0.0000 0.0000 + 4 C 1s -0.1305 0.0254 0.0106 0.0000 0.0000 -0.0090 0.0000 0.0000 + 5 C 1s -0.3186 0.0643 0.0270 0.0000 0.0000 -0.0118 0.0000 0.0000 + 6 C 1s -0.4379 0.1323 0.0565 0.0000 0.0000 -0.0635 0.0000 0.0000 + 7 C 1s -0.2151 0.0790 0.0363 0.0000 0.0000 0.0249 0.0000 0.0000 + 8 C 1s -0.0135 -0.4143 -0.2183 0.0000 0.0000 -0.2952 0.0000 0.0000 + 9 C 1s 0.0016 -0.2518 0.5769 0.0000 0.0000 9.0334 0.0000 0.0000 + 10 C 3d0 0.0000 0.0000 0.0000 -0.0135 -0.0121 0.0000 0.0000 -0.0166 + 11 C 3d0 0.0000 0.0000 0.0000 -0.0304 -0.0273 0.0000 -0.0001 0.1546 + 12 C 3d0 0.0000 0.0000 0.0000 -0.0231 -0.0208 0.0000 0.0067 -14.1012 + 13 C 3d2+ 0.0000 0.0000 0.0000 -0.0121 0.0135 0.0000 -0.0166 0.0000 + 14 C 3d2+ 0.0000 0.0000 0.0000 -0.0273 0.0304 0.0000 0.1546 0.0001 + 15 C 3d2+ 0.0000 0.0000 0.0000 -0.0208 0.0231 0.0000 -14.1012 -0.0067 + 16 H 1s 0.0000 -0.0015 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 + 17 H 1s 0.0000 -0.0117 0.0030 0.0000 0.0000 0.0018 0.0000 0.0000 + 18 H 1s -0.0002 -0.0515 -0.0221 0.0000 0.0000 0.0033 0.0000 0.0000 + 19 H 1s -0.0006 -0.1731 0.1141 0.0000 0.0000 0.0912 0.0000 0.0000 + 20 H 1s 0.0023 -0.1841 -0.6104 0.0000 0.0000 -1.5346 0.0000 0.0000 + 21 H 1s -0.0010 -0.0164 0.8427 0.0000 0.0000 -2.1655 0.0000 0.0000 + 22 H 2px 0.0003 0.0088 0.0086 -0.0047 0.0223 -0.0161 0.0086 -0.0050 + 23 H 2px -0.0010 0.0179 0.0179 0.0187 -0.0887 0.2502 -0.1337 0.0771 + 24 H 2px 0.0005 -0.0018 0.4080 -0.1943 0.9202 1.7197 11.3656 -6.5547 + 25 H 2py 0.0003 0.0088 0.0086 0.0217 -0.0071 -0.0161 -0.0086 -0.0050 + 26 H 2py -0.0010 0.0179 0.0179 -0.0862 0.0281 0.2502 0.1336 0.0772 + 27 H 2py 0.0005 -0.0018 0.4080 0.8941 -0.2918 1.7197 -11.3593 -6.5655 + 28 H 2pz 0.0003 0.0088 0.0086 -0.0170 -0.0152 -0.0161 0.0000 0.0099 + 29 H 2pz -0.0010 0.0179 0.0179 0.0674 0.0605 0.2502 0.0001 -0.1544 + 30 H 2pz 0.0005 -0.0018 0.4080 -0.6998 -0.6284 1.7197 -0.0063 13.1202 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 3 4 5 6 7 + Energy -0.5445 0.1779 0.2281 0.4006 0.4131 0.5153 0.5770 + Occ. No. 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 2px -0.0096 -0.0039 0.0036 0.0000 -0.0019 -0.0007 -0.0032 + 2 C 2px -0.0565 -0.0198 0.0187 0.0000 -0.0097 -0.0063 -0.0300 + 3 C 2px -0.1898 -0.0845 0.0778 0.0000 -0.0388 -0.0140 -0.0445 + 4 C 2px -0.3155 -0.2207 0.0130 0.0000 -0.0501 -0.0652 -0.5783 + 5 C 2px -0.1704 -3.8375 -1.4199 0.0000 -2.3646 6.3959 -4.3729 + 6 C 3d1- -0.0173 -0.0005 -0.0059 0.0000 0.0194 -0.0221 0.0423 + 7 C 3d1- -0.0325 -0.1996 -0.1398 0.0000 -0.1662 0.0846 -0.2474 + 8 C 3d1- -0.0100 -1.0086 -0.3560 0.0000 3.5355 2.7464 -0.6763 + 9 H 1s -0.0018 -0.0004 -0.0002 0.0000 0.0000 -0.0003 0.0020 + 10 H 1s -0.0135 -0.0031 -0.0059 0.0000 0.0019 -0.0015 0.0032 + 11 H 1s -0.0660 -0.0134 0.0063 0.0000 -0.0075 -0.0141 0.1070 + 12 H 1s -0.2032 -0.0735 -0.1590 0.0000 0.0859 -0.0146 -0.1455 + 13 H 1s -0.2419 0.9911 0.8540 0.0000 0.0915 -0.7666 4.0276 + 14 H 1s -0.0881 8.2665 1.3968 0.0000 -2.4761 -30.9370 -0.4128 + 15 H 2px 0.0032 -0.0003 0.0035 0.0000 0.0031 0.0328 -0.0081 + 16 H 2px -0.0091 -0.0296 -0.0384 0.0000 -0.1005 -0.1545 -0.2194 + 17 H 2px 0.0033 -1.0591 -0.2312 0.0000 1.9558 10.5514 1.4334 + 18 H 2py 0.0114 0.0162 -0.0098 0.0204 -0.0040 -0.0044 0.0053 + 19 H 2py 0.0069 -0.1747 -0.0595 -0.1041 0.0126 0.0811 -0.1661 + 20 H 2py 0.0011 -0.9825 -0.9728 2.1633 -2.4493 4.4478 -0.2887 + 21 H 2pz 0.0114 0.0162 -0.0098 -0.0204 -0.0040 -0.0044 0.0053 + 22 H 2pz 0.0069 -0.1747 -0.0595 0.1041 0.0126 0.0811 -0.1661 + 23 H 2pz 0.0011 -0.9825 -0.9728 -2.1633 -2.4493 4.4478 -0.2887 + + Molecular orbitals for symmetry species 3: b1 + + Orbital 1 2 3 4 5 6 7 + Energy -0.5445 0.1779 0.2281 0.4006 0.4131 0.5153 0.5770 + Occ. No. 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 2pz 0.0096 0.0039 -0.0036 0.0000 0.0019 -0.0007 -0.0032 + 2 C 2pz 0.0565 0.0198 -0.0187 0.0000 0.0097 -0.0063 -0.0300 + 3 C 2pz 0.1898 0.0845 -0.0778 0.0000 0.0388 -0.0140 -0.0445 + 4 C 2pz 0.3155 0.2207 -0.0130 0.0000 0.0501 -0.0652 -0.5783 + 5 C 2pz 0.1704 3.8375 1.4199 0.0000 2.3646 6.3959 -4.3729 + 6 C 3d2- 0.0173 0.0005 0.0059 0.0000 -0.0194 -0.0221 0.0423 + 7 C 3d2- 0.0325 0.1996 0.1398 0.0000 0.1662 0.0846 -0.2474 + 8 C 3d2- 0.0100 1.0086 0.3560 0.0000 -3.5355 2.7464 -0.6763 + 9 H 1s 0.0018 0.0004 0.0002 0.0000 0.0000 -0.0003 0.0020 + 10 H 1s 0.0135 0.0031 0.0059 0.0000 -0.0019 -0.0015 0.0032 + 11 H 1s 0.0660 0.0134 -0.0063 0.0000 0.0075 -0.0141 0.1070 + 12 H 1s 0.2032 0.0735 0.1590 0.0000 -0.0859 -0.0146 -0.1455 + 13 H 1s 0.2419 -0.9911 -0.8540 0.0000 -0.0915 -0.7666 4.0276 + 14 H 1s 0.0881 -8.2665 -1.3968 0.0000 2.4761 -30.9370 -0.4128 + 15 H 2px -0.0114 -0.0162 0.0098 -0.0204 0.0040 -0.0044 0.0053 + 16 H 2px -0.0069 0.1747 0.0595 0.1041 -0.0126 0.0811 -0.1661 + 17 H 2px -0.0011 0.9825 0.9728 -2.1633 2.4493 4.4478 -0.2887 + 18 H 2py -0.0114 -0.0162 0.0098 0.0204 0.0040 -0.0044 0.0053 + 19 H 2py -0.0069 0.1747 0.0595 -0.1041 -0.0126 0.0811 -0.1661 + 20 H 2py -0.0011 0.9825 0.9728 2.1633 2.4493 4.4478 -0.2887 + 21 H 2pz -0.0032 0.0003 -0.0035 0.0000 -0.0031 0.0328 -0.0081 + 22 H 2pz 0.0091 0.0296 0.0384 0.0000 0.1005 -0.1545 -0.2194 + 23 H 2pz -0.0033 1.0591 0.2312 0.0000 -1.9558 10.5514 1.4334 + + Molecular orbitals for symmetry species 4: b3 + + Orbital 1 2 3 4 5 6 7 + Energy -0.5445 0.1779 0.2281 0.4006 0.4131 0.5153 0.5770 + Occ. No. 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 2py -0.0096 0.0039 0.0036 0.0000 0.0019 -0.0007 0.0032 + 2 C 2py -0.0565 0.0198 0.0187 0.0000 0.0097 -0.0063 0.0300 + 3 C 2py -0.1898 0.0845 0.0778 0.0000 0.0388 -0.0140 0.0445 + 4 C 2py -0.3155 0.2207 0.0130 0.0000 0.0501 -0.0652 0.5783 + 5 C 2py -0.1704 3.8375 -1.4199 0.0000 2.3646 6.3959 4.3729 + 6 C 3d1+ -0.0173 0.0005 -0.0059 0.0000 -0.0194 -0.0221 -0.0423 + 7 C 3d1+ -0.0325 0.1996 -0.1398 0.0000 0.1662 0.0846 0.2474 + 8 C 3d1+ -0.0100 1.0086 -0.3560 0.0000 -3.5355 2.7464 0.6763 + 9 H 1s -0.0018 0.0004 -0.0002 0.0000 0.0000 -0.0003 -0.0020 + 10 H 1s -0.0135 0.0031 -0.0059 0.0000 -0.0019 -0.0015 -0.0032 + 11 H 1s -0.0660 0.0134 0.0063 0.0000 0.0075 -0.0141 -0.1070 + 12 H 1s -0.2032 0.0735 -0.1590 0.0000 -0.0859 -0.0146 0.1455 + 13 H 1s -0.2419 -0.9911 0.8540 0.0000 -0.0915 -0.7666 -4.0276 + 14 H 1s -0.0881 -8.2665 1.3968 0.0000 2.4761 -30.9370 0.4128 + 15 H 2px 0.0114 -0.0162 -0.0098 -0.0204 0.0040 -0.0044 -0.0053 + 16 H 2px 0.0069 0.1747 -0.0595 0.1041 -0.0126 0.0811 0.1661 + 17 H 2px 0.0011 0.9825 -0.9728 -2.1633 2.4493 4.4478 0.2887 + 18 H 2py 0.0032 0.0003 0.0035 0.0000 -0.0031 0.0328 0.0081 + 19 H 2py -0.0091 0.0296 -0.0384 0.0000 0.1005 -0.1545 0.2194 + 20 H 2py 0.0033 1.0591 -0.2312 0.0000 -1.9558 10.5514 -1.4334 + 21 H 2pz 0.0114 -0.0162 -0.0098 0.0204 0.0040 -0.0044 -0.0053 + 22 H 2pz 0.0069 0.1747 -0.0595 -0.1041 -0.0126 0.0811 0.1661 + 23 H 2pz 0.0011 0.9825 -0.9728 2.1633 2.4493 4.4478 0.2887 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 3.1310 0.8424 + 2px 1.1077 0.0080 + 2pz 1.1077 0.0080 + 2py 1.1077 0.0080 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0268 0.0000 + 3d0 0.0000 0.0000 + 3d1- 0.0268 0.0000 + 3d2- 0.0268 0.0000 + Total 6.5346 0.8664 + + N-E -0.5346 0.1336 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -8.4131 XY= 0.0000 XZ= 0.0000 YY= -8.4131 + YZ= 0.0000 ZZ= -8.4131 + In traceless form (Debye*Ang) + XX= 0.0000 XY= 0.0000 XZ= 0.0000 YY= 0.0000 + YZ= 0.0000 ZZ= 0.0000 +--- Stop Module: scf at Fri Oct 7 14:26:47 2016 /rc=0 --- +*** +--- Start Module: motra at Fri Oct 7 14:26:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:26:47 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * METHANE MOLECULE. * + * * + ************************************************************************************************************************** + + + Header of the integral files: + Methane molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:43 2016 + + + Header of MO coefficients source file: + * SCF orbitals + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.62972 0.62972 0.62972 + 3 H -0.62972 -0.62972 0.62972 + 4 H 0.62972 -0.62972 -0.62972 + 5 H -0.62972 0.62972 -0.62972 + -------------------------------------------- + Nuclear repulsion energy = 13.426661 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 30 23 23 23 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 29 23 23 23 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 30 30 30 30 29 29 29 29 94830 0.02 0.12 + 2 1 2 1 23 30 23 30 23 29 23 29 222778 0.03 0.04 + 2 2 1 1 23 23 30 30 23 23 29 29 120060 0.02 0.01 + 2 2 2 2 23 23 23 23 23 23 23 23 38226 0.01 0.01 + 3 1 3 1 23 30 23 30 23 29 23 29 222778 0.02 0.03 + 3 2 3 2 23 23 23 23 23 23 23 23 140185 0.02 0.02 + 3 3 1 1 23 23 30 30 23 23 29 29 120060 0.01 0.01 + 3 3 2 2 23 23 23 23 23 23 23 23 76176 0.01 0.02 + 3 3 3 3 23 23 23 23 23 23 23 23 38226 0.01 0.00 + 4 1 3 2 23 30 23 23 23 29 23 23 352843 0.02 0.03 + 4 1 4 1 23 30 23 30 23 29 23 29 222778 0.03 0.03 + 4 2 3 1 23 23 23 30 23 23 23 29 352843 0.02 0.02 + 4 2 4 2 23 23 23 23 23 23 23 23 140185 0.02 0.02 + 4 3 2 1 23 23 23 30 23 23 23 29 352843 0.01 0.02 + 4 3 4 3 23 23 23 23 23 23 23 23 140185 0.02 0.02 + 4 4 1 1 23 23 30 30 23 23 29 29 120060 0.01 0.02 + 4 4 2 2 23 23 23 23 23 23 23 23 76176 0.01 0.01 + 4 4 3 3 23 23 23 23 23 23 23 23 76176 0.01 0.01 + 4 4 4 4 23 23 23 23 23 23 23 23 38226 0.01 0.00 + + TOTAL CPU TIME(SEC) 0.31TOTAL I/O TIME(SEC) 0.44 + +--- Stop Module: motra at Fri Oct 7 14:26:48 2016 /rc=0 --- +*** +--- Start Module: guga at Fri Oct 7 14:26:48 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUGA with 2000 MB of memory + at 14:26:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input_GUGA: keyword SYMMETRY is obsolete and ignored! + + ************************************************************************************************************************ + * * + * Title: * + * Methane molecule. * + * * + ************************************************************************************************************************ + + + + ALL SINGLE AND DOUBLE REPLACEMENTS + + NUMBER OF ELECTRONS IN CI 8 + TOTAL SPIN QUANTUM NUMBER 0.00 + + + ORBITALS PER SYMMETRY + 1 2 3 4 + INACTIVE 1 1 1 1 + ACTIVE 0 0 0 0 + VALENCE 0 0 0 0 + CORE 0 0 0 0 + ONEOCC 0 0 0 0 + Number of vertices 29 21 + + + + INTERNAL CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 4 + NUMBER OF TRIPLET COUPLED DOUBLES 6 + NUMBER OF SINGLET COUPLED DOUBLES 10 + + + ONE CLOSED SHELL REFERENCE STATE + WAVE-FUNCTION SYMMETRY LABEL: 1 + + + INTERNAL CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 4 + NUMBER OF TRIPLET COUPLED DOUBLES 6 + NUMBER OF SINGLET COUPLED DOUBLES 10 + + INTERNAL TRIPLET STATES PER SYMMETRY: 0 2 2 2 + INTERNAL SINGLET STATES PER SYMMETRY: 4 2 2 2 + + COEFFICIENTS FOR DIAG 106 + TIME FOR DIAG 0 + + COEFFICIENTS FOR ABCI 36 + MAXIMUM NUMBER OF ELEMENTS 7 + TIME FOR ABCI 0 + + COEFFICIENTS FOR IJKL 56 + TIME FOR IJKL 0 + + COEFFICIENTS FOR AIBJ 232 + DIFFERENT TYPES 6 10 48 80 18 30 20 + TIME FOR AIBJ 0 + + COEFFICIENTS FOR AIJK 348 + TIME FOR AIJK 0 + + COEFFICIENTS FOR IJ 8 + + COEFFICIENTS FOR AI 40 + TIME FOR ONEEL 0 +--- Stop Module: guga at Fri Oct 7 14:26:49 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:26:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:26:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * Methane molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.62972 0.62972 0.62972 + 3 H -0.62972 -0.62972 0.62972 + 4 H 0.62972 -0.62972 -0.62972 + 5 H -0.62972 0.62972 -0.62972 + -------------------------------------------- + Nuclear repulsion energy = 13.426661 + + + THIS IS AN S D C I CALCULATION + (But an ACPF correction will be computed) + USE THE DEFAULT ACPF G-VALUE GFAC= 0.250000000000000 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.0 + CORRELATED ELECTRONS 8 + WAVE FUNCTION SYMMETRY LABEL 1 + POINT GROUP ORDER 4 + + SYMMETRY LABEL: 1 2 3 4 + INACTIVE ORBITALS 1 1 1 1 4 + ACTIVE ORBITALS 0 0 0 0 0 + ADDED VALENCE ORB 0 0 0 0 0 + VIRTUAL ORBITALS 28 22 22 22 94 + + SUM:CORREL ORBITALS 29 23 23 23 98 + + FROZEN ORBITALS 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 + + SUM:ORBITALS IN CI 29 23 23 23 98 + + PRE-FROZEN ORBITALS 1 0 0 0 1 + PRE-DELETED ORBITALS 0 0 0 0 0 + SUM: TOTAL BASIS 30 23 23 23 99 + + ONE CLOSED SHELL REFERENCE STATE + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 1 3333 + + REAL CONFIGURATIONS: + + REFERENCE 1 + OTHER VALENCE 0 + DOUBLET COUPLED SINGLES 94 + TRIPLET COUPLED DOUBLES 6600 + SINGLET COUPLED DOUBLES 11260 + TOTAL: 17955 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 7 140 6822 + 60206 548647 1060045 731190 270348 + 79319 22939 7624 3171 5035 + 13395 26058 39300 40795 21587 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 + ENERGY -40.21292849 + CSF NR 1 CASE 3333 1.000000 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR SDCI CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -40.21292849 0.87D+00 1.000 0.7 0.7 + 2 2 -40.40522723 -.19D+00 0.25D+00 0.939 1.4 2.1 + 3 3 -40.41012646 -.49D-02 0.32D-01 0.935 0.3 2.4 + 4 4 -40.41036519 -.24D-03 0.12D-01 0.935 0.6 3.0 + 5 5 -40.41037696 -.12D-04 0.15D-02 0.934 0.5 3.5 + 6 6 -40.41037758 -.62D-06 0.62D-03 0.934 0.6 4.1 + 7 7 -40.41037761 -.32D-07 0.77D-04 0.934 0.5 4.6 + 8 8 -40.41037761 -.14D-08 0.35D-04 0.934 0.4 5.0 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -40.21292849 + EXTRA-REFERENCE WEIGHT: 0.06552035 + CI CORRELATION ENERGY: -0.19744912 + CI ENERGY: -40.41037761 + DAVIDSON CORRECTION: -0.01384400 + CORRECTED ENERGY: -40.42422161 + ACPF CORRECTION: -0.01020413 + CORRECTED ENERGY: -40.42058175 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 + PRE-FROZEN: 1 0 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 1 COEFFICIENT 0.966685 REFERENCE + SYMMETRY 1 2 3 4 + ORBITALS 2 1 1 1 + OCCUPATION 2 2 2 2 + SPIN-COUPLING 3 3 3 3 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.97776 0.01539 0.00739 0.00739 0.00290 0.00053 0.00053 0.00053 0.00014 + + 1 C 1s -0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 + 2 C 1s -0.0072 0.0013 0.0019 0.0000 0.0000 0.0004 -0.0029 0.0000 0.0000 0.0000 + 3 C 1s -0.0363 0.0066 0.0087 0.0000 0.0000 0.0008 -0.0081 0.0000 0.0000 0.0000 + 4 C 1s -0.1305 0.0256 0.0375 0.0000 0.0000 0.0090 -0.0674 0.0000 0.0000 0.0000 + 5 C 1s -0.3186 0.0645 0.0830 0.0000 0.0000 0.0012 -0.0395 0.0000 0.0000 0.0000 + 6 C 1s -0.4379 0.1345 0.2266 0.0000 0.0000 0.0725 -0.6077 0.0000 0.0000 0.0000 + 7 C 1s -0.2151 0.0770 0.0781 0.0000 0.0000 -0.0423 0.6206 0.0000 0.0000 0.0000 + 8 C 1s -0.0135 -0.4209 -1.2895 0.0000 0.0000 -0.7518 1.5701 0.0000 0.0000 0.0000 + 9 C 1s 0.0016 -0.2575 -0.1812 0.0000 0.0000 1.5539 -0.3256 0.0000 0.0000 0.0000 + 10 C 3d0 0.0000 0.0000 0.0000 0.2379 0.0576 0.0000 0.0000 0.8034 -0.1415 -0.3227 + 11 C 3d0 0.0000 0.0000 0.0000 0.6609 0.1601 0.0000 0.0000 0.4006 -0.0706 1.2964 + 12 C 3d0 0.0000 0.0000 0.0000 -0.0971 -0.0235 0.0000 0.0000 -0.7725 0.1361 1.3219 + 13 C 3d2+ 0.0000 0.0000 0.0000 -0.0576 0.2379 0.0000 0.0000 0.1415 0.8034 -0.0187 + 14 C 3d2+ 0.0000 0.0000 0.0000 -0.1601 0.6609 0.0000 0.0000 0.0706 0.4006 0.0750 + 15 C 3d2+ 0.0000 0.0000 0.0000 0.0235 -0.0971 0.0000 0.0000 -0.1361 -0.7725 0.0764 + 16 H 1s 0.0000 -0.0015 0.0021 0.0000 0.0000 -0.0038 -0.0005 0.0000 0.0000 0.0000 + 17 H 1s 0.0000 -0.0116 0.0161 0.0000 0.0000 -0.0209 -0.0023 0.0000 0.0000 0.0000 + 18 H 1s -0.0002 -0.0524 0.1025 0.0000 0.0000 -0.2118 -0.0023 0.0000 0.0000 0.0000 + 19 H 1s -0.0006 -0.1723 0.4061 0.0000 0.0000 -1.0599 -0.1584 0.0000 0.0000 0.0000 + 20 H 1s 0.0023 -0.1757 0.6148 0.0000 0.0000 0.2442 -0.4317 0.0000 0.0000 0.0000 + 21 H 1s -0.0010 -0.0183 0.0578 0.0000 0.0000 -0.0480 0.2510 0.0000 0.0000 0.0000 + 22 H 2px 0.0003 0.0084 0.0180 -0.0651 0.0684 0.1366 0.1743 0.0268 -0.0737 0.2923 + 23 H 2px -0.0010 0.0155 -0.0174 -0.0531 0.0557 -0.0489 0.6027 0.2214 -0.6079 0.3261 + 24 H 2px 0.0005 -0.0016 0.0017 -0.1007 0.1057 0.0599 -0.0523 -0.1788 0.4910 0.3601 + 25 H 2py 0.0003 0.0084 0.0180 -0.0266 -0.0906 0.1366 0.1743 0.0504 0.0601 0.3574 + 26 H 2py -0.0010 0.0155 -0.0174 -0.0217 -0.0738 -0.0489 0.6027 0.4158 0.4956 0.3987 + 27 H 2py 0.0005 -0.0016 0.0017 -0.0412 -0.1400 0.0599 -0.0523 -0.3358 -0.4003 0.4402 + 28 H 2pz 0.0003 0.0084 0.0180 0.0918 0.0222 0.1366 0.1743 -0.0773 0.0136 -0.6498 + 29 H 2pz -0.0010 0.0155 -0.0174 0.0748 0.0181 -0.0489 0.6027 -0.6371 0.1122 -0.7248 + 30 H 2pz 0.0005 -0.0016 0.0017 0.1419 0.0344 0.0599 -0.0523 0.5146 -0.0907 -0.8003 + + ORBITAL 11 12 13 14 15 16 17 18 19 + OCC.NO. 0.00014 0.00012 0.00005 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 + + 1 C 1s 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 -0.0002 0.0000 0.0000 + 2 C 1s 0.0000 0.0012 -0.0011 0.0000 0.0000 -0.0046 -0.0020 0.0000 0.0000 + 3 C 1s 0.0000 -0.0012 -0.0046 0.0000 0.0000 -0.0091 -0.0061 0.0000 0.0000 + 4 C 1s 0.0000 0.0363 -0.0238 0.0000 0.0000 -0.1194 -0.0489 0.0000 0.0000 + 5 C 1s 0.0000 -0.0649 -0.0445 0.0000 0.0000 -0.0079 -0.0492 0.0000 0.0000 + 6 C 1s 0.0000 0.4019 -0.2265 0.0000 0.0000 -1.3083 -0.4991 0.0000 0.0000 + 7 C 1s 0.0000 -0.6070 0.3296 0.0000 0.0000 2.6217 1.1344 0.0000 0.0000 + 8 C 1s 0.0000 -0.3831 -0.0942 0.0000 0.0000 -3.2614 -1.2567 0.0000 0.0000 + 9 C 1s 0.0000 0.5873 15.5497 0.0000 0.0000-14.8051 21.3712 0.0000 0.0000 + 10 C 3d0 -0.0187 0.0000 0.0000 -0.6972 0.4370 0.0000 0.0000 -0.0497 -0.0137 + 11 C 3d0 0.0750 0.0000 0.0000 1.8488 -1.1587 0.0000 0.0000 -0.6038 -0.1661 + 12 C 3d0 0.0764 0.0000 0.0000 -1.1317 0.7093 0.0000 0.0000 -3.6996 -1.0180 + 13 C 3d2+ 0.3227 0.0000 0.0000 -0.4370 -0.6972 0.0000 0.0000 -0.0137 0.0497 + 14 C 3d2+ -1.2964 0.0000 0.0000 1.1587 1.8488 0.0000 0.0000 -0.1661 0.6038 + 15 C 3d2+ -1.3219 0.0000 0.0000 -0.7093 -1.1317 0.0000 0.0000 -1.0180 3.6996 + 16 H 1s 0.0000 -0.0012 0.0077 0.0000 0.0000 -0.0026 -0.0030 0.0000 0.0000 + 17 H 1s 0.0000 0.0152 0.0093 0.0000 0.0000 0.0385 -0.0698 0.0000 0.0000 + 18 H 1s 0.0000 0.0381 0.9972 0.0000 0.0000 -0.1360 -1.0028 0.0000 0.0000 + 19 H 1s 0.0000 -0.5771 -0.2372 0.0000 0.0000 -0.1298 2.1741 0.0000 0.0000 + 20 H 1s 0.0000 2.0645 -8.2450 0.0000 0.0000 8.0201-10.1284 0.0000 0.0000 + 21 H 1s 0.0000 -1.3241 -1.3761 0.0000 0.0000 1.5177 -2.8407 0.0000 0.0000 + 22 H 2px 0.5815 0.5296 0.0892 0.0122 0.3364 0.1657 -0.4051 0.1806 0.6927 + 23 H 2px 0.6486 -0.4188 1.2513 -0.0497 -1.3709 -1.9475 1.7944 -0.3577 -1.3719 + 24 H 2px 0.7162 0.3759 0.7548 0.0291 0.8027 -0.9745 1.3207 -0.6588 -2.5264 + 25 H 2py -0.5439 0.5296 0.0892 -0.2974 -0.1576 0.1657 -0.4051 0.5096 -0.5028 + 26 H 2py -0.6067 -0.4188 1.2513 1.2121 0.6424 -1.9475 1.7944 -1.0092 0.9957 + 27 H 2py -0.6699 0.3759 0.7548 -0.7097 -0.3761 -0.9745 1.3207 -1.8585 1.8337 + 28 H 2pz -0.0376 0.5296 0.0892 0.2852 -0.1788 0.1657 -0.4051 -0.6902 -0.1899 + 29 H 2pz -0.0419 -0.4188 1.2513 -1.1624 0.7285 -1.9475 1.7944 1.3669 0.3761 + 30 H 2pz -0.0463 0.3759 0.7548 0.6806 -0.4266 -0.9745 1.3207 2.5173 0.6926 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 1.96408 0.01847 0.00819 0.00145 0.00138 0.00100 0.00045 0.00031 0.00009 0.00007 + + 1 C 2px -0.0098 -0.0162 -0.0115 0.0000 -0.0112 0.0173 -0.0084 -0.0268 -0.0185 -0.0226 + 2 C 2px -0.0579 -0.0882 -0.0441 0.0000 -0.1240 0.1319 0.0437 -0.2083 -0.4438 -0.5239 + 3 C 2px -0.1958 -0.4017 -0.3506 0.0000 -0.2425 0.5505 -0.4685 -0.7429 0.2471 0.4024 + 4 C 2px -0.3136 -0.6926 -0.0870 0.0000 -0.0142 -0.8509 2.6307 1.3363 0.0591 1.2804 + 5 C 2px -0.1696 -0.0855 0.1165 0.0000 -0.9299 -1.2342 0.4203 0.3670 -2.7431 0.9335 + 6 C 3d1- -0.0161 0.0294 -0.2170 0.0000 -0.2587 -0.4733 -0.3363 -0.3321 0.6176 -0.4920 + 7 C 3d1- -0.0280 0.0463 -0.3414 0.0000 -0.7008 -0.8817 2.2654 0.1274 -1.2869 0.9611 + 8 C 3d1- -0.0088 -0.0007 -0.0263 0.0000 -0.0772 -0.0867 0.0910 0.0451 -0.3257 0.4255 + 9 H 1s -0.0018 0.0019 -0.0014 0.0000 0.0035 -0.0005 0.0014 -0.0020 -0.0043 0.0048 + 10 H 1s -0.0134 0.0163 -0.0072 0.0000 0.0203 0.0126 -0.0247 0.0011 -0.0085 -0.0322 + 11 H 1s -0.0667 0.0885 -0.0644 0.0000 0.2332 -0.0292 0.1711 -0.1685 -0.5138 0.3579 + 12 H 1s -0.2039 0.4232 -0.3372 0.0000 1.1218 0.3950 -1.4742 -0.5802 0.3467 -0.1698 + 13 H 1s -0.2379 0.6892 0.5081 0.0000 -0.0736 1.7267 -2.5018 0.3745 2.2881 -3.4924 + 14 H 1s -0.0888 0.0953 0.6510 0.0000 0.2472 0.6111 1.1195 -1.0818 2.1683 1.5358 + 15 H 2px 0.0026 -0.0170 0.1243 0.0000 0.0277 -0.0019 0.4481 -0.2155 0.2712 -0.2581 + 16 H 2px -0.0117 -0.0730 0.1622 0.0000 0.1319 -0.4723 1.3014 -0.8426 -0.2212 0.6680 + 17 H 2px 0.0015 0.0087 -0.1291 0.0000 -0.0699 0.0274 -0.7896 0.1824 -0.1961 -0.2441 + 18 H 2py 0.0110 0.0211 0.0578 0.2264 -0.1535 0.1313 0.1343 0.1673 -0.1935 -0.4835 + 19 H 2py 0.0055 -0.0385 -0.0525 0.6802 -0.0821 0.0992 0.5417 0.0091 0.2106 0.8801 + 20 H 2py 0.0011 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-1.6441 0.0000 -0.6842 1.3773 + 17 H 2px 0.2183 0.0000 -0.8709 -1.3413 + 18 H 2py -0.5053 0.8022 -0.1145 -0.1222 + 19 H 2py -1.7651 -0.7309 0.7715 0.2201 + 20 H 2py -0.4031 -0.4843 -0.0811 -1.2451 + 21 H 2pz -0.5053 -0.8022 -0.1145 -0.1222 + 22 H 2pz -1.7651 0.7309 0.7715 0.2201 + 23 H 2pz -0.4031 0.4843 -0.0811 -1.2451 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 1.96408 0.01847 0.00819 0.00145 0.00138 0.00100 0.00045 0.00031 0.00009 0.00007 + + 1 C 2pz 0.0098 -0.0162 0.0115 0.0000 -0.0112 0.0173 -0.0084 -0.0268 0.0185 0.0226 + 2 C 2pz 0.0579 -0.0882 0.0441 0.0000 -0.1240 0.1319 0.0437 -0.2083 0.4438 0.5239 + 3 C 2pz 0.1958 -0.4017 0.3506 0.0000 -0.2425 0.5505 -0.4685 -0.7429 -0.2471 -0.4024 + 4 C 2pz 0.3136 -0.6926 0.0870 0.0000 -0.0142 -0.8509 2.6307 1.3363 -0.0591 -1.2804 + 5 C 2pz 0.1696 -0.0855 -0.1165 0.0000 -0.9299 -1.2342 0.4203 0.3670 2.7431 -0.9335 + 6 C 3d2- 0.0161 0.0294 0.2170 0.0000 -0.2587 -0.4733 -0.3363 -0.3321 -0.6176 0.4920 + 7 C 3d2- 0.0280 0.0463 0.3414 0.0000 -0.7008 -0.8817 2.2654 0.1274 1.2869 -0.9611 + 8 C 3d2- 0.0088 -0.0007 0.0263 0.0000 -0.0772 -0.0867 0.0910 0.0451 0.3257 -0.4255 + 9 H 1s 0.0018 0.0019 0.0014 0.0000 0.0035 -0.0005 0.0014 -0.0020 0.0043 -0.0048 + 10 H 1s 0.0134 0.0163 0.0072 0.0000 0.0203 0.0126 -0.0247 0.0011 0.0085 0.0322 + 11 H 1s 0.0667 0.0885 0.0644 0.0000 0.2332 -0.0292 0.1711 -0.1685 0.5138 -0.3579 + 12 H 1s 0.2039 0.4232 0.3372 0.0000 1.1218 0.3950 -1.4742 -0.5802 -0.3467 0.1698 + 13 H 1s 0.2379 0.6892 -0.5081 0.0000 -0.0736 1.7267 -2.5018 0.3745 -2.2881 3.4924 + 14 H 1s 0.0888 0.0953 -0.6510 0.0000 0.2472 0.6111 1.1195 -1.0818 -2.1683 -1.5358 + 15 H 2px -0.0110 0.0211 -0.0578 0.2264 -0.1535 0.1313 0.1343 0.1673 0.1935 0.4835 + 16 H 2px -0.0055 -0.0385 0.0525 0.6802 -0.0821 0.0992 0.5417 0.0091 -0.2106 -0.8801 + 17 H 2px -0.0011 -0.0018 0.1079 -0.1193 -0.1096 -0.1224 -0.1352 0.1284 0.2183 0.1779 + 18 H 2py -0.0110 0.0211 -0.0578 -0.2264 -0.1535 0.1313 0.1343 0.1673 0.1935 0.4835 + 19 H 2py -0.0055 -0.0385 0.0525 -0.6802 -0.0821 0.0992 0.5417 0.0091 -0.2106 -0.8801 + 20 H 2py -0.0011 -0.0018 0.1079 0.1193 -0.1096 -0.1224 -0.1352 0.1284 0.2183 0.1779 + 21 H 2pz -0.0026 -0.0170 -0.1243 0.0000 0.0277 -0.0019 0.4481 -0.2155 -0.2712 0.2581 + 22 H 2pz 0.0117 -0.0730 -0.1622 0.0000 0.1319 -0.4723 1.3014 -0.8426 0.2212 -0.6680 + 23 H 2pz -0.0015 0.0087 0.1291 0.0000 -0.0699 0.0274 -0.7896 0.1824 0.1961 0.2441 + + ORBITAL 11 12 13 14 + OCC.NO. 0.00005 0.00004 0.00002 0.00002 + + 1 C 2pz 0.0274 0.0000 0.0357 -0.0392 + 2 C 2pz 0.3383 0.0000 0.6193 -0.4845 + 3 C 2pz 0.1847 0.0000 -1.1031 0.6494 + 4 C 2pz -4.4352 0.0000 2.4391 -0.7374 + 5 C 2pz -3.2665 0.0000 0.7554 2.1027 + 6 C 3d2- -0.5144 0.0000 0.3536 -0.0921 + 7 C 3d2- -1.7588 0.0000 0.1915 0.2202 + 8 C 3d2- -0.1876 0.0000 -0.1448 -0.8256 + 9 H 1s -0.0061 0.0000 0.0071 -0.0035 + 10 H 1s 0.0241 0.0000 0.0097 0.0424 + 11 H 1s -0.7449 0.0000 1.1022 -0.2010 + 12 H 1s 1.2824 0.0000 -1.9811 0.3023 + 13 H 1s 6.5051 0.0000 -1.0136 -0.1379 + 14 H 1s 1.2337 0.0000 1.9349 -3.9487 + 15 H 2px -0.5053 -0.8022 -0.1145 0.1222 + 16 H 2px -1.7651 0.7309 0.7715 -0.2201 + 17 H 2px -0.4031 0.4843 -0.0811 1.2451 + 18 H 2py -0.5053 0.8022 -0.1145 0.1222 + 19 H 2py -1.7651 -0.7309 0.7715 -0.2201 + 20 H 2py -0.4031 -0.4843 -0.0811 1.2451 + 21 H 2pz 0.1330 0.0000 0.5775 0.9786 + 22 H 2pz -1.6441 0.0000 -0.6842 -1.3773 + 23 H 2pz 0.2183 0.0000 -0.8709 1.3413 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 1.96408 0.01847 0.00819 0.00145 0.00138 0.00100 0.00045 0.00031 0.00009 0.00007 + + 1 C 2py -0.0098 0.0162 0.0115 0.0000 0.0112 0.0173 -0.0084 0.0268 0.0185 0.0226 + 2 C 2py -0.0579 0.0882 0.0441 0.0000 0.1240 0.1319 0.0437 0.2083 0.4438 0.5239 + 3 C 2py -0.1958 0.4017 0.3506 0.0000 0.2425 0.5505 -0.4685 0.7429 -0.2471 -0.4024 + 4 C 2py -0.3136 0.6926 0.0870 0.0000 0.0142 -0.8509 2.6307 -1.3363 -0.0591 -1.2804 + 5 C 2py -0.1696 0.0855 -0.1165 0.0000 0.9299 -1.2342 0.4203 -0.3670 2.7431 -0.9335 + 6 C 3d1+ -0.0161 -0.0294 0.2170 0.0000 0.2587 -0.4733 -0.3363 0.3321 -0.6176 0.4920 + 7 C 3d1+ -0.0280 -0.0463 0.3414 0.0000 0.7008 -0.8817 2.2654 -0.1274 1.2869 -0.9611 + 8 C 3d1+ -0.0088 0.0007 0.0263 0.0000 0.0772 -0.0867 0.0910 -0.0451 0.3257 -0.4255 + 9 H 1s -0.0018 -0.0019 0.0014 0.0000 -0.0035 -0.0005 0.0014 0.0020 0.0043 -0.0048 + 10 H 1s -0.0134 -0.0163 0.0072 0.0000 -0.0203 0.0126 -0.0247 -0.0011 0.0085 0.0322 + 11 H 1s -0.0667 -0.0885 0.0644 0.0000 -0.2332 -0.0292 0.1711 0.1685 0.5138 -0.3579 + 12 H 1s -0.2039 -0.4232 0.3372 0.0000 -1.1218 0.3950 -1.4742 0.5802 -0.3467 0.1698 + 13 H 1s -0.2379 -0.6892 -0.5081 0.0000 0.0736 1.7267 -2.5018 -0.3745 -2.2881 3.4924 + 14 H 1s -0.0888 -0.0953 -0.6510 0.0000 -0.2472 0.6111 1.1195 1.0818 -2.1683 -1.5358 + 15 H 2px 0.0110 -0.0211 -0.0578 0.2264 0.1535 0.1313 0.1343 -0.1673 0.1935 0.4835 + 16 H 2px 0.0055 0.0385 0.0525 0.6802 0.0821 0.0992 0.5417 -0.0091 -0.2106 -0.8801 + 17 H 2px 0.0011 0.0018 0.1079 -0.1193 0.1096 -0.1224 -0.1352 -0.1284 0.2183 0.1779 + 18 H 2py 0.0026 0.0170 -0.1243 0.0000 -0.0277 -0.0019 0.4481 0.2155 -0.2712 0.2581 + 19 H 2py -0.0117 0.0730 -0.1622 0.0000 -0.1319 -0.4723 1.3014 0.8426 0.2212 -0.6680 + 20 H 2py 0.0015 -0.0087 0.1291 0.0000 0.0699 0.0274 -0.7896 -0.1824 0.1961 0.2441 + 21 H 2pz 0.0110 -0.0211 -0.0578 -0.2264 0.1535 0.1313 0.1343 -0.1673 0.1935 0.4835 + 22 H 2pz 0.0055 0.0385 0.0525 -0.6802 0.0821 0.0992 0.5417 -0.0091 -0.2106 -0.8801 + 23 H 2pz 0.0011 0.0018 0.1079 0.1193 0.1096 -0.1224 -0.1352 -0.1284 0.2183 0.1779 + + ORBITAL 11 12 13 14 + OCC.NO. 0.00005 0.00004 0.00002 0.00002 + + 1 C 2py -0.0274 0.0000 -0.0357 -0.0392 + 2 C 2py -0.3383 0.0000 -0.6193 -0.4845 + 3 C 2py -0.1847 0.0000 1.1031 0.6494 + 4 C 2py 4.4352 0.0000 -2.4391 -0.7374 + 5 C 2py 3.2665 0.0000 -0.7554 2.1027 + 6 C 3d1+ 0.5144 0.0000 -0.3536 -0.0921 + 7 C 3d1+ 1.7588 0.0000 -0.1915 0.2202 + 8 C 3d1+ 0.1876 0.0000 0.1448 -0.8256 + 9 H 1s 0.0061 0.0000 -0.0071 -0.0035 + 10 H 1s -0.0241 0.0000 -0.0097 0.0424 + 11 H 1s 0.7449 0.0000 -1.1022 -0.2010 + 12 H 1s -1.2824 0.0000 1.9811 0.3023 + 13 H 1s -6.5051 0.0000 1.0136 -0.1379 + 14 H 1s -1.2337 0.0000 -1.9349 -3.9487 + 15 H 2px 0.5053 0.8022 0.1145 0.1222 + 16 H 2px 1.7651 -0.7309 -0.7715 -0.2201 + 17 H 2px 0.4031 -0.4843 0.0811 1.2451 + 18 H 2py -0.1330 0.0000 -0.5775 0.9786 + 19 H 2py 1.6441 0.0000 0.6842 -1.3773 + 20 H 2py -0.2183 0.0000 0.8709 1.3413 + 21 H 2pz 0.5053 -0.8022 0.1145 0.1222 + 22 H 2pz 1.7651 0.7309 -0.7715 -0.2201 + 23 H 2pz 0.4031 0.4843 0.0811 1.2451 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 3.1505 0.8316 + 2px 1.1062 0.0093 + 2pz 1.1062 0.0093 + 2py 1.1062 0.0093 + 3d2+ 0.0063 0.0000 + 3d1+ 0.0268 0.0000 + 3d0 0.0063 0.0000 + 3d1- 0.0268 0.0000 + 3d2- 0.0268 0.0000 + Total 6.5624 0.8594 + + N-E -0.5624 0.1406 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -40.41037761 + DAVIDSON CORRECTION: -0.01384400 + ACPF CORRECTION: -0.01020413 + + + Energies, machine-readable format: + CI State 1 Total energy: -40.41037761 QDav: -0.01384400 QACPF: -0.01020413 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -10.00000000 + NUCLEAR: 10.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -7.25296689 + NUCLEAR: 10.00000000 + TOTAL: 2.74703311 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -11.93883868 + NUCLEAR: 5.66440000 + TOTAL: -6.27443868 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -11.93883867 + NUCLEAR: 5.66440000 + TOTAL: -6.27443867 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -11.93883863 + NUCLEAR: 5.66440000 + TOTAL: -6.27443863 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 40.37638354 + NUCLEAR: 0.00000000 + TOTAL: 40.37638354 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -120.02173975 + NUCLEAR: 13.42666118 + TOTAL: -106.59507857 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -117.93962101 + NUCLEAR: 13.42666118 + TOTAL: -104.51295983 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -79.64535621 + NUCLEAR: 13.42666118 + TOTAL: -66.21869503 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -79.64535621 + NUCLEAR: 13.42666118 + TOTAL: -66.21869503 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -3.77233515 + NUCLEAR: 0.00000000 + TOTAL: -3.77233515 + + PROPERTY :FOCK OP COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -27.36519408 + NUCLEAR: 0.00000000 + TOTAL: -27.36519408 + +--- Stop Module: mrci at Fri Oct 7 14:26:51 2016 /rc=0 --- +*** +--- Start Module: genano at Fri Oct 7 14:26:52 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GENANO with 2000 MB of memory + at 14:26:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GENANO with 2000 MB of memory + at 14:26:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Carbon atom + + -------------------------------------------------- + + Adding density matrix 1 with weight 0.500 + + Reading one-el. file: ONE001 + nSym: 4 + nBas: 30 23 23 23 + +Number of primitives per shell: 9 5 3 0 0 0 0 0 + + Reading orbital file: NAT001 + Orbital set: + * SCF orbitals + + -------------------------------------------------- + + Adding density matrix 2 with weight 0.500 + + Reading one-el. file: ONE002 + nSym: 4 + nBas: 30 23 23 23 + + Reading orbital file: NAT002 + * TypeIndex information is IGNORED * + Orbital set: + * MRCI + + -------------------------------------------------- + + *** Contraction coefficients for the 1s shell *** + +occ 2.0125 0.7171 0.0033 0.0000 0.0000 0.0000 +lg(occ) 0.3037 -0.1444 -2.4759 -4.3186 -5.6136 -7.3831 + 0.0009 -0.0002 0.0001 -0.0012 0.0044 -0.0064 + 0.0073 -0.0012 0.0014 -0.0115 0.0293 -0.0865 + 0.0366 -0.0059 0.0052 -0.0426 0.1767 -0.1306 + 0.1318 -0.0245 0.0312 -0.2258 0.3835 -1.7612 + 0.3218 -0.0633 0.0527 -0.1897 1.2411 3.8483 + 0.4460 -0.1615 0.2763 -1.0856 -3.2754 -3.7686 + 0.2201 -0.0995 0.0086 2.3503 2.4635 1.9138 + -0.0210 0.7007 -1.6009 -1.5850 -0.9787 -0.5610 + -0.0220 0.4367 1.5656 0.6990 0.3917 0.2031 + + *** Contraction coefficients for the 2py shell *** + +occ 0.7388 0.0023 0.0004 0.0000 0.0000 +lg(occ) -0.1315 -2.6400 -3.4379 -4.7169 -6.9152 + 0.0159 -0.0265 0.0381 -0.0668 1.2263 + 0.0939 -0.1326 0.3031 -1.3047 -1.0434 + 0.3175 -0.7523 0.7274 1.6636 0.6492 + 0.5237 0.1313 -1.6352 -1.1682 -0.3247 + 0.2803 0.7559 1.1502 0.4961 0.1080 + + *** Contraction coefficients for the 3d0 shell *** + +occ 0.0056 0.0003 0.0001 +lg(occ) -2.2540 -3.4860 -3.8701 + 0.2977 -0.7074 0.8869 + 0.7684 0.1001 -1.0956 + 0.1051 0.7612 0.8862 + +Check sum is 4.097445 +--- Stop Module: genano at Fri Oct 7 14:26:52 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:26:52 2016 /rc=0 --- +--- Module auto spent 9 seconds diff --git a/test/examples/test012.input.out b/test/examples/test012.input.out new file mode 100644 index 0000000000000000000000000000000000000000..7790e2700671a99e12b3e70bb6893834680b3170 --- /dev/null +++ b/test/examples/test012.input.out @@ -0,0 +1,1545 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test012.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test012.input.2855 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:26:52 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + Carbon atom + Symmetry + x y z + Basis set + C..... / inline + 6.0 2 + 10 10 + 5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490 + .51190000 .15659000 .05480600 + 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. + 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. + 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. + 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. + 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. + 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. + 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. + 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. + 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. + 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. + 6 6 + 18.841800 4.1592400 1.2067100 .38554000 .12194000 .04267900 + 1. 0. 0. 0. 0. 0. + 0. 1. 0. 0. 0. 0. + 0. 0. 1. 0. 0. 0. + 0. 0. 0. 1. 0. 0. + 0. 0. 0. 0. 1. 0. + 0. 0. 0. 0. 0. 1. + 3 3 + 1.2838000 .34400000 .09220000 + 1. 0. 0. + 0. 1. 0. + 0. 0. 1. + C 0.000000 0.000000 0.000000 + End of basis + &SCF &END + Title + Carbon atom, start orbitals + ITERATIONS + 20, 20 + Occupied + 2 0 0 0 0 0 0 0 + &RASSCF &END + Title + Carbon atom. + Symmetry + 4 + Spin + 3 + nActEl + 2 0 0 + Frozen + 0 0 0 0 0 0 0 0 + Inactive + 2 0 0 0 0 0 0 0 + Ras2 + 0 1 1 0 0 0 0 0 + LevShft + 0.00 + LumOrb + Thrs + 0.1d-8 0.1d-4 0.1d-4 + &MOTRA &END + Title + Carbon atom. + LumOrb + &GUGA &END + Title + Carbon atom. + Electrons + 4 + Spin + 3 + Symmetry + 8 + Inactive + 1 0 0 0 0 0 0 0 + Active + 0 1 1 0 0 0 0 0 + CiAll + 4 + &MRCI &END + Title + Carbon atom + SDCI + >>RM $Project.OrdInt + >>LINK -force $Project.RunFile RUN001 + >>LINK -force $Project.RunFile RUN002 + >>LINK -force $Project.OneInt ONE001 + >>LINK -force $Project.OneInt ONE002 + >>LINK -force $Project.RasOrb NAT001 + >>LINK -force $Project.CiOrb NAT002 + &GENANO &END + Title + Carbon atom + Project + sets + 2 + Center + C + Weights + 0.5 0.5 + !rm -f ONE* NAT* + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:26:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:26:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Carbon atom + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:C.......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 10 X + p 6 6 X + d 3 3 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + + Nuclear Potential Energy 0.00000000 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 16 6 6 3 6 3 3 0 + +--- Stop Module: seward at Fri Oct 7 14:26:54 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:26:54 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:26:54 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Carbon atom + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:53 2016 + + + Title: + Carbon atom, start orbitals + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 0.000000 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 2 0 0 0 0 0 0 0 + Secondary orbitals 14 6 6 3 6 3 3 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 16 6 6 3 6 3 3 0 + Number of basis functions 16 6 6 3 6 3 3 0 + + Molecular charge 2.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -36.35102126 -43.65674481 7.30572355 0.00E+00 0.20E+00* 0.17E+01* 0.20E+01 0.37E+02 NoneDa 0. + 2 -36.40408113 -44.06199974 7.65791861 -0.53E-01* 0.35E-01* 0.24E-01* 0.58E+00 0.13E+01 Damp 0. + 3 -36.40549600 -44.11180031 7.70630431 -0.14E-02* 0.36E-02* 0.24E-01* 0.28E-01 0.50E-01 QNRc2D 0. + 4 -36.40554142 -44.11992637 7.71438495 -0.45E-04* 0.82E-03* 0.80E-03* 0.86E-03 0.91E-02 QNRc2D 0. + 5 -36.40554300 -44.12168719 7.71614418 -0.16E-05* 0.39E-05 0.53E-05 0.67E-04 0.59E-04 QNRc2D 0. + 6 -36.40554300 -44.12168325 7.71614025 -0.48E-10 0.12E-06 0.29E-06 0.80E-06 0.21E-05 QNRc2D 0. + + Convergence after 6 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -36.4055430036 + One-electron energy -44.1216832490 + Two-electron energy 7.7161402455 + Nuclear repulsion energy 0.0000000000 + Kinetic energy (interpolated) 36.3981140706 + Virial theorem 1.0002041021 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002926 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 + Energy -12.6513 -1.6934 + Occ. No. 2.0000 2.0000 + + 1 C 1s 0.0009 -0.0002 + 2 C 1s 0.0072 -0.0018 + 3 C 1s 0.0364 -0.0089 + 4 C 1s 0.1309 -0.0355 + 5 C 1s 0.3194 -0.0880 + 6 C 1s 0.4420 -0.1978 + 7 C 1s 0.2115 -0.0967 + 8 C 1s 0.0066 0.8117 + 9 C 1s -0.0020 0.3450 + 10 C 1s 0.0006 -0.0376 + 11 C 3d0 0.0000 0.0000 + 12 C 3d0 0.0000 0.0000 + 13 C 3d0 0.0000 0.0000 + 14 C 3d2+ 0.0000 0.0000 + 15 C 3d2+ 0.0000 0.0000 + 16 C 3d2+ 0.0000 0.0000 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 + Energy -0.8645 + Occ. No. 0.0000 + + 1 C 2px 0.0158 + 2 C 2px 0.0985 + 3 C 2px 0.3382 + 4 C 2px 0.5574 + 5 C 2px 0.2142 + 6 C 2px -0.0145 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 + Energy -0.8645 + Occ. No. 0.0000 + + 1 C 2py -0.0158 + 2 C 2py -0.0985 + 3 C 2py -0.3382 + 4 C 2py -0.5574 + 5 C 2py -0.2142 + 6 C 2py 0.0145 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 + Energy -0.8645 + Occ. No. 0.0000 + + 1 C 2pz 0.0158 + 2 C 2pz 0.0985 + 3 C 2pz 0.3382 + 4 C 2pz 0.5574 + 5 C 2pz 0.2142 + 6 C 2pz -0.0145 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C + 1s 4.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + Total 4.0000 + + N-E 2.0000 + + Total electronic charge= 4.000000 + + Total charge= 2.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 2.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Center of Charge (Ang) + X= 0.00000000 Y= 0.00000000 Z= 0.00000000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -2.0812 XY= 0.0000 XZ= 0.0000 YY= -2.0812 + YZ= 0.0000 ZZ= -2.0812 + In traceless form (Debye*Ang) + XX= 0.0000 XY= 0.0000 XZ= 0.0000 YY= 0.0000 + YZ= 0.0000 ZZ= 0.0000 +--- Stop Module: scf at Fri Oct 7 14:26:55 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:26:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:26:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Carbon atom + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:53 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 0.000000 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 4 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 2 + Number of active orbitals 2 + Number of secondary orbitals 39 + Spin quantum number 1.0 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 2 0 0 0 0 0 0 0 + Active orbitals 0 1 1 0 0 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 1 1 0 0 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 14 5 5 3 6 3 3 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 16 6 6 3 6 3 3 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-08 + Threshold for max MO rotation 0.100E-04 + Threshold for max BLB element 0.100E-04 + Level shift parameter 0.000E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 9 1 -37.58159349 0.00E+00 0.22E+00* 2 6 1 0.35E+00* 0.00 0.00 SX NO 0.00 + 2 1 8 1 -37.67659685 -0.95E-01* -0.12E+00* 1 2 2 -0.43E-01* 0.00 0.00 SX NO 0.00 + 3 1 8 1 -37.68467224 -0.81E-02* -0.38E-01* 2 6 1 0.27E-01* 0.00 0.00 SX NO 0.00 + 4 1 7 1 -37.68550924 -0.84E-03* -0.26E-01* 1 2 2 -0.71E-02* 0.00 0.00 SX NO 0.00 + 5 1 7 1 -37.68572109 -0.21E-03* 0.77E-02* 2 6 1 0.43E-02* 0.00 0.68 QN YES 0.00 + 6 1 6 1 -37.68579077 -0.70E-04* -0.56E-03* 2 3 1 0.10E-02* 0.00 1.04 QN YES 0.00 + 7 1 6 1 -37.68579190 -0.11E-05* -0.18E-03* 2 3 1 0.23E-03* 0.00 1.31 QN YES 0.00 + 8 1 4 1 -37.68579199 -0.81E-07* -0.59E-05 2 11 1 0.38E-05 0.00 1.00 QN YES 0.00 + 9 1 3 1 -37.68579199 -0.58E-10 -0.37E-06 2 6 1 -0.97E-06 0.00 0.95 QN YES 0.00 + Convergence after 9 iterations + 10 1 3 1 -37.68579199 -0.10E-11 -0.37E-06 2 4 1 0.15E-06 0.00 0.95 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -37.685792 + conf/sym 2 3 Coeff Weight + 1 u u 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 2: 1.000000 + sym 3: 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 4 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 2 + Number of active orbitals 2 + Number of secondary orbitals 39 + Spin quantum number 1.0 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 2 0 0 0 0 0 0 0 + Active orbitals 0 1 1 0 0 0 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 1 1 0 0 0 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 14 5 5 3 6 3 3 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 16 6 6 3 6 3 3 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -37.68579199 + RASSCF energy for state 1 -37.68579199 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.727E-06 + Max non-diagonal density matrix element -0.375E-06 + Maximum BLB matrix element 0.154E-06 + (orbital pair 2, 4 in symmetry 1) + Norm of electronic gradient 0.186E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -37.68579199 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 + Energy -11.3270 -0.7060 0.1315 + Occ. No. 2.0000 2.0000 0.0000 + + 1 C 1s 0.0009 -0.0002 -0.0001 + 2 C 1s 0.0072 -0.0016 -0.0005 + 3 C 1s 0.0363 -0.0077 -0.0022 + 4 C 1s 0.1306 -0.0302 -0.0108 + 5 C 1s 0.3189 -0.0768 -0.0182 + 6 C 1s 0.4389 -0.1611 -0.0706 + 7 C 1s 0.2147 -0.0945 0.0106 + 8 C 1s 0.0096 0.5647 0.0078 + 9 C 1s -0.0025 0.5498 1.2609 + 10 C 1s 0.0009 0.0160 -1.7266 + 11 C 3d0 -0.0002 -0.0008 0.0000 + 12 C 3d0 -0.0003 -0.0024 0.0054 + 13 C 3d0 0.0000 -0.0035 -0.0416 + 14 C 3d2+ 0.0000 0.0000 0.0000 + 15 C 3d2+ 0.0000 0.0000 0.0000 + 16 C 3d2+ 0.0000 0.0000 0.0000 + + + + Molecular orbitals for symmetry species 2: b3u + + + Orbital 1 2 + Energy 0.0000 0.1203 + Occ. No. 1.0000 0.0000 + + 1 C 2px 0.0139 0.0036 + 2 C 2px 0.0864 0.0153 + 3 C 2px 0.2878 0.0905 + 4 C 2px 0.5028 0.0089 + 5 C 2px 0.3349 0.6252 + 6 C 2px 0.0159 -1.3378 + + + + Molecular orbitals for symmetry species 3: b2u + + + Orbital 1 2 + Energy 0.0000 0.1203 + Occ. No. 1.0000 0.0000 + + 1 C 2py -0.0139 0.0036 + 2 C 2py -0.0864 0.0153 + 3 C 2py -0.2878 0.0905 + 4 C 2py -0.5028 0.0089 + 5 C 2py -0.3349 0.6252 + 6 C 2py -0.0159 -1.3378 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0304 0.1495 + Occ. No. 0.0000 0.0000 + + 1 C 2pz 0.0077 0.0083 + 2 C 2pz 0.0486 0.0427 + 3 C 2pz 0.1492 0.1838 + 4 C 2pz 0.3043 0.1632 + 5 C 2pz 0.2257 0.9211 + 6 C 2pz 0.5826 -1.2365 + + Von Neumann Entropy (Root 1) = 1.00000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C + 1s 3.9999 + 2px 1.0000 + 2pz 0.0000 + 2py 1.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0001 + 3d1- 0.0000 + 3d2- 0.0000 + Total 6.0000 + + N-E 0.0000 + + Total electronic charge= 6.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -6.8910 XY= 0.0000 XZ= 0.0000 YY= -6.8910 + YZ= 0.0000 ZZ= -4.8162 + In traceless form (Debye*Ang) + XX= -1.0374 XY= 0.0000 XZ= 0.0000 YY= -1.0374 + YZ= 0.0000 ZZ= 2.0748 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C + 1s 0.0000 + 2px 1.0000 + 2pz 0.0000 + 2py 1.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + Total 2.0000 + + Total electronic spin= 2.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:26:57 2016 /rc=0 --- +*** +--- Start Module: motra at Fri Oct 7 14:26:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:26:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * CARBON ATOM. * + * * + ************************************************************************************************************************** + + + Header of the integral files: + Carbon atom + Integrals generated by seward 4.2.0 , Fri Oct 7 14:26:53 2016 + + + Header of MO coefficients source file: + * RASSCF average (pseudo-natural) orbitals + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 0.000000 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 5 6 7 8 + Number of basis functions: 16 6 6 3 6 3 3 0 + Frozen orbitals: 1 0 0 0 0 0 0 0 + Deleted orbitals: 0 0 0 0 0 0 0 0 + Number of orbitals used: 15 6 6 3 6 3 3 0 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 16 16 16 16 15 15 15 15 7260 0.00 0.00 + 2 1 2 1 6 16 6 16 6 15 6 15 4095 0.00 0.00 + 2 2 1 1 6 6 16 16 6 6 15 15 2520 0.00 0.00 + 2 2 2 2 6 6 6 6 6 6 6 6 231 0.00 0.00 + 3 1 3 1 6 16 6 16 6 15 6 15 4095 0.00 0.00 + 3 2 3 2 6 6 6 6 6 6 6 6 666 0.00 0.00 + 3 3 1 1 6 6 16 16 6 6 15 15 2520 0.00 0.00 + 3 3 2 2 6 6 6 6 6 6 6 6 441 0.00 0.00 + 3 3 3 3 6 6 6 6 6 6 6 6 231 0.00 0.00 + 4 1 3 2 3 16 6 6 3 15 6 6 1620 0.00 0.01 + 4 1 4 1 3 16 3 16 3 15 3 15 1035 0.00 0.00 + 4 2 3 1 3 6 6 16 3 6 6 15 1620 0.00 0.00 + 4 2 4 2 3 6 3 6 3 6 3 6 171 0.00 0.00 + 4 3 2 1 3 6 6 16 3 6 6 15 1620 0.00 0.00 + 4 3 4 3 3 6 3 6 3 6 3 6 171 0.00 0.00 + 4 4 1 1 3 3 16 16 3 3 15 15 720 0.01 0.00 + 4 4 2 2 3 3 6 6 3 3 6 6 126 0.00 0.00 + 4 4 3 3 3 3 6 6 3 3 6 6 126 0.00 0.00 + 4 4 4 4 3 3 3 3 3 3 3 3 21 0.00 0.00 + 5 1 5 1 6 16 6 16 6 15 6 15 4095 0.00 0.00 + 5 2 5 2 6 6 6 6 6 6 6 6 666 0.00 0.00 + 5 3 5 3 6 6 6 6 6 6 6 6 666 0.00 0.00 + 5 4 5 4 6 3 6 3 6 3 6 3 171 0.00 0.00 + 5 5 1 1 6 6 16 16 6 6 15 15 2520 0.00 0.00 + 5 5 2 2 6 6 6 6 6 6 6 6 441 0.00 0.01 + 5 5 3 3 6 6 6 6 6 6 6 6 441 0.00 0.00 + 5 5 4 4 6 6 3 3 6 6 3 3 126 0.00 0.00 + 5 5 5 5 6 6 6 6 6 6 6 6 231 0.00 0.00 + 6 1 5 2 3 16 6 6 3 15 6 6 1620 0.00 0.00 + 6 1 6 1 3 16 3 16 3 15 3 15 1035 0.00 0.00 + 6 2 5 1 3 6 6 16 3 6 6 15 1620 0.00 0.00 + 6 2 6 2 3 6 3 6 3 6 3 6 171 0.00 0.00 + 6 3 5 4 3 6 6 3 3 6 6 3 324 0.00 0.00 + 6 3 6 3 3 6 3 6 3 6 3 6 171 0.00 0.00 + 6 4 5 3 3 3 6 6 3 3 6 6 324 0.00 0.00 + 6 4 6 4 3 3 3 3 3 3 3 3 45 0.00 0.00 + 6 5 2 1 3 6 6 16 3 6 6 15 1620 0.00 0.00 + 6 5 4 3 3 6 3 6 3 6 3 6 324 0.00 0.00 + 6 5 6 5 3 6 3 6 3 6 3 6 171 0.00 0.00 + 6 6 1 1 3 3 16 16 3 3 15 15 720 0.00 0.00 + 6 6 2 2 3 3 6 6 3 3 6 6 126 0.00 0.00 + 6 6 3 3 3 3 6 6 3 3 6 6 126 0.00 0.00 + 6 6 4 4 3 3 3 3 3 3 3 3 36 0.00 0.00 + 6 6 5 5 3 3 6 6 3 3 6 6 126 0.00 0.00 + 6 6 6 6 3 3 3 3 3 3 3 3 21 0.00 0.00 + 7 1 5 3 3 16 6 6 3 15 6 6 1620 0.00 0.00 + 7 1 6 4 3 16 3 3 3 15 3 3 405 0.00 0.00 + 7 1 7 1 3 16 3 16 3 15 3 15 1035 0.00 0.00 + 7 2 5 4 3 6 6 3 3 6 6 3 324 0.00 0.00 + 7 2 6 3 3 6 3 6 3 6 3 6 324 0.00 0.00 + 7 2 7 2 3 6 3 6 3 6 3 6 171 0.00 0.00 + 7 3 5 1 3 6 6 16 3 6 6 15 1620 0.00 0.01 + 7 3 6 2 3 6 3 6 3 6 3 6 324 0.00 0.00 + 7 3 7 3 3 6 3 6 3 6 3 6 171 0.00 0.00 + 7 4 5 2 3 3 6 6 3 3 6 6 324 0.00 0.00 + 7 4 6 1 3 3 3 16 3 3 3 15 405 0.00 0.00 + 7 4 7 4 3 3 3 3 3 3 3 3 45 0.00 0.00 + 7 5 3 1 3 6 6 16 3 6 6 15 1620 0.00 0.00 + 7 5 4 2 3 6 3 6 3 6 3 6 324 0.00 0.00 + 7 5 7 5 3 6 3 6 3 6 3 6 171 0.00 0.00 + 7 6 3 2 3 3 6 6 3 3 6 6 324 0.00 0.00 + 7 6 4 1 3 3 3 16 3 3 3 15 405 0.00 0.00 + 7 6 7 6 3 3 3 3 3 3 3 3 45 0.00 0.00 + 7 7 1 1 3 3 16 16 3 3 15 15 720 0.00 0.00 + 7 7 2 2 3 3 6 6 3 3 6 6 126 0.00 0.00 + 7 7 3 3 3 3 6 6 3 3 6 6 126 0.00 0.00 + 7 7 4 4 3 3 3 3 3 3 3 3 36 0.00 0.00 + 7 7 5 5 3 3 6 6 3 3 6 6 126 0.00 0.00 + 7 7 6 6 3 3 3 3 3 3 3 3 36 0.00 0.00 + 7 7 7 7 3 3 3 3 3 3 3 3 21 0.00 0.01 + + TOTAL CPU TIME(SEC) 0.01TOTAL I/O TIME(SEC) 0.04 + +--- Stop Module: motra at Fri Oct 7 14:26:58 2016 /rc=0 --- +*** +--- Start Module: guga at Fri Oct 7 14:26:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUGA with 2000 MB of memory + at 14:26:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input_GUGA: keyword SYMMETRY is obsolete and ignored! + + ************************************************************************************************************************ + * * + * Title: * + * Carbon atom. * + * * + ************************************************************************************************************************ + + + + ALL SINGLE AND DOUBLE REPLACEMENTS + + NUMBER OF ELECTRONS IN CI 4 + TOTAL SPIN QUANTUM NUMBER 1.00 + + + ORBITALS PER SYMMETRY + 1 2 3 4 5 6 7 8 + INACTIVE 1 0 0 0 0 0 0 0 + ACTIVE 0 1 1 0 0 0 0 0 + VALENCE 0 0 0 0 0 0 0 0 + CORE 0 0 0 0 0 0 0 0 + ONEOCC 0 0 0 0 0 0 0 0 + Number of vertices 27 17 + + + + INTERNAL CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 9 + NUMBER OF TRIPLET COUPLED DOUBLES 5 + NUMBER OF SINGLET COUPLED DOUBLES 3 + + + OCCUPATION OF REFERENCE STATES + + REF.STATE ORB: 1 2 + 1 1 1 + WAVE-FUNCTION SYMMETRY LABEL: 4 + + + INTERNAL CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 9 + NUMBER OF TRIPLET COUPLED DOUBLES 5 + NUMBER OF SINGLET COUPLED DOUBLES 3 + + INTERNAL TRIPLET STATES PER SYMMETRY: 1 2 2 0 0 0 0 0 + INTERNAL SINGLET STATES PER SYMMETRY: 0 1 1 1 0 0 0 0 + + COEFFICIENTS FOR DIAG 68 + TIME FOR DIAG 0 + + COEFFICIENTS FOR ABCI 34 + MAXIMUM NUMBER OF ELEMENTS 13 + TIME FOR ABCI 0 + + COEFFICIENTS FOR IJKL 28 + TIME FOR IJKL 0 + + COEFFICIENTS FOR AIBJ 192 + DIFFERENT TYPES 3 3 45 24 6 11 88 + TIME FOR AIBJ 0 + + COEFFICIENTS FOR AIJK 188 + TIME FOR AIJK 0 + + COEFFICIENTS FOR IJ 6 + + COEFFICIENTS FOR AI 37 + TIME FOR ONEEL 0 +--- Stop Module: guga at Fri Oct 7 14:26:59 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:26:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:26:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * Carbon atom * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 0.000000 + + + THIS IS AN S D C I CALCULATION + (But an ACPF correction will be computed) + USE THE DEFAULT ACPF G-VALUE GFAC= 0.500000000000000 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 1.0 + CORRELATED ELECTRONS 4 + WAVE FUNCTION SYMMETRY LABEL 4 + POINT GROUP ORDER 8 + + SYMMETRY LABEL: 1 2 3 4 5 6 7 8 + INACTIVE ORBITALS 1 0 0 0 0 0 0 0 1 + ACTIVE ORBITALS 0 1 1 0 0 0 0 0 2 + ADDED VALENCE ORB 0 0 0 0 0 0 0 0 0 + VIRTUAL ORBITALS 14 5 5 3 6 3 3 0 39 + + SUM:CORREL ORBITALS 15 6 6 3 6 3 3 0 42 + + FROZEN ORBITALS 0 0 0 0 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 0 0 0 0 + + SUM:ORBITALS IN CI 15 6 6 3 6 3 3 0 42 + + PRE-FROZEN ORBITALS 1 0 0 0 0 0 0 0 1 + PRE-DELETED ORBITALS 0 0 0 0 0 0 0 0 0 + SUM: TOTAL BASIS 16 6 6 3 6 3 3 0 43 + + 1 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 2 + Ref nr 1 1 1 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 1 311 + + REAL CONFIGURATIONS: + + REFERENCE 1 + OTHER VALENCE 0 + DOUBLET COUPLED SINGLES 68 + TRIPLET COUPLED DOUBLES 488 + SINGLET COUPLED DOUBLES 380 + TOTAL: 937 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 7 109 1647 + 5793 17289 16522 8233 2115 + 305 27 6 0 0 + 173 651 891 1160 1269 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 + ENERGY -37.68579199 + CSF NR 1 CASE 311 1.000000 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR SDCI CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -37.68579199 0.49D+00 1.000 0.0 0.0 + 2 2 -37.77162553 -.86D-01 0.14D+00 0.956 0.0 0.0 + 3 3 -37.77430873 -.27D-02 0.41D-01 0.949 0.0 0.0 + 4 4 -37.77450193 -.19D-03 0.61D-02 0.947 0.0 0.0 + 5 5 -37.77450991 -.80D-05 0.17D-02 0.947 0.0 0.0 + 6 6 -37.77451043 -.52D-06 0.36D-03 0.947 0.0 0.0 + 7 7 -37.77451047 -.38D-07 0.13D-03 0.947 0.0 0.0 + 8 8 -37.77451047 -.18D-08 0.19D-04 0.947 0.0 0.0 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -37.68579199 + EXTRA-REFERENCE WEIGHT: 0.05300921 + CI CORRELATION ENERGY: -0.08871849 + CI ENERGY: -37.77451047 + DAVIDSON CORRECTION: -0.00496615 + CORRECTED ENERGY: -37.77947662 + ACPF CORRECTION: -0.00241547 + CORRECTED ENERGY: -37.77692594 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 5 6 7 8 + PRE-FROZEN: 1 0 0 0 0 0 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 1 COEFFICIENT 0.973135 REFERENCE + SYMMETRY 1 2 3 + ORBITALS 2 1 1 + OCCUPATION 2 1 1 + SPIN-COUPLING 3 1 1 + + + CONFIGURATION 905 COEFFICIENT -0.075781 SINGLET + SYMMETRY 5 1 2 3 + ORBITALS 1 2 1 1 + OCCUPATION 2 0 1 1 + SPIN-COUPLING 3 0 1 1 + + + CONFIGURATION 906 COEFFICIENT -0.079359 SINGLET + SYMMETRY 5 5 1 2 3 + ORBITALS 1 2 2 1 1 + OCCUPATION 1 1 0 1 1 + SPIN-COUPLING 1 2 0 1 1 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 + OCC.NO. 2.00000 1.92929 0.00979 0.00631 0.00272 0.00016 0.00010 0.00004 0.00001 + + 1 C 1s 0.0009 -0.0002 -0.0002 0.0000 0.0002 0.0000 -0.0003 -0.0002 0.0000 + 2 C 1s 0.0072 -0.0016 -0.0017 0.0000 0.0017 0.0000 -0.0048 -0.0016 0.0000 + 3 C 1s 0.0363 -0.0078 -0.0074 0.0000 0.0051 0.0000 -0.0085 -0.0067 0.0000 + 4 C 1s 0.1306 -0.0305 -0.0364 0.0000 0.0390 0.0000 -0.1261 -0.0382 0.0000 + 5 C 1s 0.3189 -0.0771 -0.0652 0.0000 0.0291 0.0000 0.0105 -0.0670 0.0000 + 6 C 1s 0.4389 -0.1634 -0.2471 0.0000 0.3373 0.0000 -1.2216 -0.3814 0.0000 + 7 C 1s 0.2147 -0.0930 0.0264 0.0000 -0.3296 0.0000 1.9958 0.8370 0.0000 + 8 C 1s 0.0096 0.5731 1.3051 0.0000 -0.6840 0.0000 -0.8337 -0.8590 0.0000 + 9 C 1s -0.0025 0.5375 -1.0157 0.0000 1.0075 0.0000 -0.5703 0.9445 -0.0001 + 10 C 1s 0.0009 0.0214 -0.2761 0.0000 -0.3542 0.0000 0.9737 -0.5711 0.0000 + 11 C 3d0 -0.0002 0.0018 -0.1548 0.0000 -0.2530 0.0000 -0.1853 0.8858 0.0000 + 12 C 3d0 -0.0003 0.0067 -0.3053 0.0000 -0.6658 0.0000 -0.1102 -0.4017 0.0000 + 13 C 3d0 0.0000 0.0000 -0.0472 0.0000 -0.0990 0.0000 -0.0021 -0.4033 0.0000 + 14 C 3d2+ 0.0000 0.0000 0.0000 -0.3482 0.0000 0.9763 0.0000 0.0000 0.5489 + 15 C 3d2+ 0.0000 0.0000 0.0000 -0.7342 0.0000 -0.5424 0.0000 0.0000 -0.9837 + 16 C 3d2+ 0.0000 0.0000 0.0000 -0.0998 0.0000 -0.3729 0.0000 0.0000 1.1076 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 + OCC.NO. 0.99060 0.00558 0.00036 0.00003 + + 1 C 2px 0.0140 0.0204 0.0386 0.0827 + 2 C 2px 0.0865 0.0981 0.4213 1.1580 + 3 C 2px 0.2916 0.6161 0.6858 -1.4396 + 4 C 2px 0.5003 0.1859 -1.4441 0.8068 + 5 C 2px 0.3316 -0.8869 0.7666 0.1076 + 6 C 2px 0.0202 -0.0471 0.1724 -0.5353 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 + OCC.NO. 0.99060 0.00558 0.00036 0.00003 + + 1 C 2py -0.0140 0.0204 0.0386 -0.0827 + 2 C 2py -0.0865 0.0981 0.4213 -1.1581 + 3 C 2py -0.2916 0.6161 0.6858 1.4396 + 4 C 2py -0.5003 0.1859 -1.4441 -0.8068 + 5 C 2py -0.3316 -0.8869 0.7666 -0.1076 + 6 C 2py -0.0202 -0.0471 0.1724 0.5353 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 3 + OCC.NO. 0.00631 0.00016 0.00001 + + 1 C 3d2- -0.3482 -0.9763 -0.5489 + 2 C 3d2- -0.7342 0.5424 0.9837 + 3 C 3d2- -0.0998 0.3729 -1.1076 + + SYMMETRY LABEL 5 + + ORBITAL 1 2 3 + OCC.NO. 0.04271 0.00011 0.00001 + + 1 C 2pz 0.0135 -0.0052 0.0196 + 2 C 2pz 0.0627 -0.2812 0.2129 + 3 C 2pz 0.3223 1.1776 0.9060 + 4 C 2pz 0.6443 -0.4539 -1.7786 + 5 C 2pz 0.1299 -0.7219 1.4485 + 6 C 2pz -0.0082 0.1462 -0.2412 + + SYMMETRY LABEL 6 + + ORBITAL 1 2 + OCC.NO. 0.00449 0.00006 + + 1 C 3d1+ -0.3328 -1.0100 + 2 C 3d1+ -0.7447 0.5855 + 3 C 3d1+ -0.1018 0.3095 + + SYMMETRY LABEL 7 + + ORBITAL 1 2 + OCC.NO. 0.00449 0.00006 + + 1 C 3d1- -0.3328 -1.0100 + 2 C 3d1- -0.7447 0.5855 + 3 C 3d1- -0.1018 0.3095 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C + 1s 3.9380 + 2px 0.9966 + 2pz 0.0428 + 2py 0.9966 + 3d2+ 0.0065 + 3d1+ 0.0046 + 3d0 0.0040 + 3d1- 0.0046 + 3d2- 0.0065 + Total 6.0000 + + N-E 0.0000 + + Total electronic charge= 6.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -37.77451047 + DAVIDSON CORRECTION: -0.00496615 + ACPF CORRECTION: -0.00241547 + + + Energies, machine-readable format: + CI State 1 Total energy: -37.77451047 QDav: -0.00496615 QACPF: -0.00241547 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -6.00000000 + NUCLEAR: 6.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -6.00000000 + NUCLEAR: 6.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -5.10356009 + NUCLEAR: 0.00000000 + TOTAL: -5.10356009 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -5.10355999 + NUCLEAR: 0.00000000 + TOTAL: -5.10355999 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -3.69316014 + NUCLEAR: 0.00000000 + TOTAL: -3.69316014 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 37.75255474 + NUCLEAR: 0.00000000 + TOTAL: 37.75255474 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -88.13844884 + NUCLEAR: 0.00000000 + TOTAL: -88.13844884 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -88.13844884 + NUCLEAR: 0.00000000 + TOTAL: -88.13844884 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -50.38589410 + NUCLEAR: 0.00000000 + TOTAL: -50.38589410 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -50.38589410 + NUCLEAR: 0.00000000 + TOTAL: -50.38589410 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -4.01678914 + NUCLEAR: 0.00000000 + TOTAL: -4.01678914 + + PROPERTY :FOCK OP COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -30.20509700 + NUCLEAR: 0.00000000 + TOTAL: -30.20509700 + +--- Stop Module: mrci at Fri Oct 7 14:27:00 2016 /rc=0 --- +*** +--- Start Module: genano at Fri Oct 7 14:27:01 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GENANO with 2000 MB of memory + at 14:27:01 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GENANO with 2000 MB of memory + at 14:27:01 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Carbon atom + + -------------------------------------------------- + + Adding density matrix 1 with weight 0.500 + + Reading one-el. file: ONE001 + nSym: 8 + nBas: 16 6 6 3 6 3 3 0 + +Number of primitives per shell: 10 6 3 0 0 0 0 0 + + Reading orbital file: NAT001 + Orbital set: + * RASSCF average (pseudo-natural) orbitals + + -------------------------------------------------- + + Adding density matrix 2 with weight 0.500 + + Reading one-el. file: ONE002 + nSym: 8 + nBas: 16 6 6 3 6 3 3 0 + + Reading orbital file: NAT002 + * TypeIndex information is IGNORED * + Orbital set: + * MRCI + + -------------------------------------------------- + + *** Contraction coefficients for the 1s shell *** + +occ 2.0000 1.9645 0.0042 0.0001 0.0000 0.0000 0.0000 +lg(occ) 0.3010 0.2933 -2.3721 -3.8251 -4.8970 -6.4709 -7.8455 + 0.0009 -0.0002 0.0002 -0.0003 0.0004 -0.0018 0.0006 + 0.0072 -0.0016 0.0020 -0.0037 0.0048 -0.0040 0.0404 + 0.0363 -0.0078 0.0084 -0.0070 0.0145 -0.1093 0.0110 + 0.1306 -0.0303 0.0431 -0.0942 0.1237 -0.1164 2.1094 + 0.3189 -0.0769 0.0719 0.0046 0.1097 -1.9460 -3.8050 + 0.4389 -0.1623 0.3025 -0.9279 1.1001 3.8220 3.2990 + 0.2147 -0.0938 -0.0708 1.3673 -2.3034 -2.5795 -1.6050 + 0.0096 0.5689 -1.4558 0.0442 2.3792 1.0696 0.5312 + -0.0025 0.5438 1.1987 -1.6050 -2.5123 -0.7122 -0.3123 + 0.0009 0.0186 0.2389 1.5426 1.4252 0.2968 0.1159 + + *** Contraction coefficients for the 2py shell *** + +occ 0.6704 0.0020 0.0002 0.0000 0.0000 0.0000 +lg(occ) -0.1736 -2.6891 -3.7658 -4.8618 -5.6999 -7.1412 + 0.0139 -0.0183 0.0386 -0.0810 0.1095 -1.2215 + 0.0862 -0.0736 0.4124 -1.1508 0.4667 1.1027 + 0.2901 -0.5872 0.7279 1.3963 -1.0525 -0.7740 + 0.5032 -0.2512 -1.4304 -0.7405 1.5142 0.4965 + 0.3312 0.9215 0.7036 -0.1719 -1.9112 -0.3179 + 0.0177 0.0555 0.1925 0.5766 1.4913 0.1622 + + *** Contraction coefficients for the 3d0 shell *** + +occ 0.0026 0.0000 0.0000 +lg(occ) -2.5920 -4.3191 -5.2293 + 0.3386 -0.9768 0.5539 + 0.7397 0.5303 -0.9861 + 0.1031 0.3774 1.1058 + +Check sum is 4.839625 +--- Stop Module: genano at Fri Oct 7 14:27:01 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:27:01 2016 /rc=0 --- +--- Module auto spent 9 seconds diff --git a/test/examples/test013.input.out b/test/examples/test013.input.out new file mode 100644 index 0000000000000000000000000000000000000000..de204fb6b6742d55b4103dd4fdf8b9c1dc7a5d03 --- /dev/null +++ b/test/examples/test013.input.out @@ -0,0 +1,230 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test013.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test013.input.1583 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:27:02 2016 + +++ --------- Input file --------- + + &SEWARD &END + Basis set + H.cc-pvtz.... + H1 -0.783975899 0.000000000 -0.184686472 Angstrom + H2 0.783975899 0.000000000 -0.184686472 Angstrom + End of basis + Basis set + O.cc-pvtz.... + O 0.0 0.0 .369372944 Angstrom + End of basis + &GRID_IT &END + SPAR + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:27:02 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:02 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 5 3 X + p 2 2 X + d 1 1 X + Basis set label:O.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 4 X + p 5 3 X + d 2 2 X + f 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.481500 0.000000 -0.349007 -0.783976 0.000000 -0.184686 + 2 H2 1.481500 0.000000 -0.349007 0.783976 0.000000 -0.184686 + 3 O 0.000000 0.000000 0.698014 0.000000 0.000000 0.369373 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.962999 0.000000 + 3 O 1.814137 1.814137 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.567952 0.000000 + 3 O 0.960000 0.960000 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 35.25 + 1 H1 2 H2 3 O 35.25 + 1 H1 3 O 2 H2 109.50 + + + Nuclear Potential Energy 9.15711580 au + + + Basis set specifications : + Symmetry species a + Basis functions 58 + +--- Stop Module: seward at Fri Oct 7 14:27:03 2016 /rc=0 --- +*** +--- Start Module: grid_it at Fri Oct 7 14:27:04 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GRID_IT with 2000 MB of memory + at 14:27:04 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + Number of grid points in file: 6069 + + Total number of MOs : 58 + Number MOs for grid : 13 + Batches processed in increments of: 18432 + + list of grids +GridName= 1 12 4.0001 (0.00) s +GridName= 1 11 3.9479 (0.00) s +GridName= 1 10 3.8898 (0.00) s +GridName= 1 9 3.6352 (0.00) s +GridName= 1 8 3.5143 (0.00) s +GridName= 1 7 -0.1682 (0.00) s +GridName= 1 6 -0.2448 (0.00) s +GridName= 1 5 -0.6319 (2.00) i +GridName= 1 4 -0.6893 (2.00) i +GridName= 1 3 -0.7860 (2.00) i +GridName= 1 2 -1.6155 (2.00) i +GridName= 1 1 -20.6730 (2.00) i + +--- Stop Module: grid_it at Fri Oct 7 14:27:05 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:27:05 2016 /rc=0 --- diff --git a/test/examples/test014.input.out b/test/examples/test014.input.out new file mode 100644 index 0000000000000000000000000000000000000000..a03126ad279105c6cd291a82293286a6a7b743ae --- /dev/null +++ b/test/examples/test014.input.out @@ -0,0 +1,1135 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test014.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test014.input.18543 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:27:05 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + Ammonia + PkThrs + 1.0d-9 + Basis set + H.ANO-S...2s1p. + H1 0.940000 0.000000 0.360000 /Angstrom + H2 -0.470000 0.814064 0.360000 /Angstrom + H3 -0.470000 -0.814064 0.360000 /Angstrom + End of basis + Basis set + N.ANO-S...3s2p1d. + N4 0.000000 0.000000 0.000000 /Angstrom + End of basis + &SCF &END + Occupied + 5 + &RASSCF &END + Title + Ammonia + Symmetry + 1 + Spin + 1 + nActEl + 8 0 0 + Inactive + 1 + Ras2 + 7 + Tight + 1.0-9 0.0001 + &LoProp &End + Expansion + Midpoint + NoField + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:27:06 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:06 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Ammonia + + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + Basis set label:N.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.776343 0.000000 0.680301 0.940000 0.000000 0.360000 + 2 H2 -0.888171 1.538358 0.680301 -0.470000 0.814064 0.360000 + 3 H3 -0.888171 -1.538358 0.680301 -0.470000 -0.814064 0.360000 + 4 N4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 H3 4 N4 + 1 H1 0.000000 + 2 H2 3.076716 0.000000 + 3 H3 3.076716 3.076716 0.000000 + 4 N4 1.902157 1.902158 1.902158 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 H3 4 N4 + 1 H1 0.000000 + 2 H2 1.628128 0.000000 + 3 H3 1.628128 1.628128 0.000000 + 4 N4 1.006578 1.006578 1.006578 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 4 N4 2 H2 107.95 + 1 H1 4 N4 3 H3 107.95 + 2 H2 4 N4 3 H3 107.95 + + + Nuclear Potential Energy 12.01516065 au + + + Basis set specifications : + Symmetry species a + Basis functions 29 + +--- Stop Module: seward at Fri Oct 7 14:27:07 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:27:07 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:27:07 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Ammonia + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:06 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.94000 0.00000 0.36000 + 2 H2 -0.47000 0.81406 0.36000 + 3 H3 -0.47000 -0.81406 0.36000 + 4 N4 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 12.015161 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 24 + Deleted orbitals 0 + Total number of orbitals 29 + Number of basis functions 29 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -56.01788302 -98.79285027 30.75980660 0.00E+00 0.27E+00* 0.16E+00* 0.40E+01 0.30E+02 NoneDa 0. + 2 -56.19914372 -99.89585673 31.68155236 -0.18E+00* 0.75E-01* 0.37E-01* 0.80E+00 0.16E+01 Damp 0. + 3 -56.20802522 -99.57958529 31.35639942 -0.89E-02* 0.20E-01* 0.37E-01* 0.23E+00 0.30E+00 QNRc2D 0. + 4 -56.20899264 -99.74636897 31.52221567 -0.97E-03* 0.11E-01* 0.69E-02* 0.57E-01 0.64E-01 QNRc2D 0. + 5 -56.20919153 -99.68449649 31.46014430 -0.20E-03* 0.17E-02* 0.83E-03* 0.21E-01 0.75E-02 QNRc2D 0. + 6 -56.20919690 -99.68022882 31.45587127 -0.54E-05* 0.76E-03* 0.17E-03* 0.35E-02 0.17E-02 QNRc2D 0. + 7 -56.20919765 -99.67997338 31.45561508 -0.75E-06* 0.14E-03* 0.42E-04 0.87E-03 0.94E-03 QNRc2D 0. + 8 -56.20919767 -99.68026392 31.45590559 -0.26E-07* 0.32E-04* 0.10E-04 0.91E-04 0.16E-03 QNRc2D 0. + 9 -56.20919767 -99.68026458 31.45590626 -0.11E-08* 0.73E-05 0.21E-05 0.37E-04 0.56E-04 QNRc2D 0. + 10 -56.20919767 -99.68026266 31.45590433 -0.58E-10 0.15E-05 0.42E-06 0.40E-05 0.45E-05 QNRc2D 0. + + Convergence after 10 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -56.2091976718 + One-electron energy -99.6802626564 + Two-electron energy 31.4559043307 + Nuclear repulsion energy 12.0151606539 + Kinetic energy (interpolated) 56.2664934394 + Virial theorem 0.9989817072 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000004244 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -15.5376 -1.1439 -0.6370 -0.6370 -0.4287 0.1073 0.2771 0.2771 0.3334 0.3504 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s 0.0008 -0.2177 0.0000 0.4196 -0.1235 -0.5857 0.9202 0.0000 0.2795 0.0000 + 2 H1 2s 0.0002 0.0308 0.0000 -0.0731 0.0112 -0.3932 0.2755 0.0000 0.0541 0.0000 + 3 H1 2px -0.0008 0.0377 0.0000 -0.0305 0.0178 0.0237 -0.1094 0.0000 -0.0906 0.0000 + 4 H1 2py 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 0.0646 0.0000 0.0433 + 5 H1 2pz -0.0002 0.0130 0.0000 -0.0165 -0.0298 0.0115 -0.0663 0.0000 0.0506 0.0000 + 6 H2 1s 0.0008 -0.2177 0.3634 -0.2098 -0.1235 -0.5857 -0.4601 0.7969 0.2795 -2.4639 + 7 H2 2s 0.0002 0.0308 -0.0633 0.0366 0.0112 -0.3932 -0.1378 0.2386 0.0541 -1.4849 + 8 H2 2px 0.0004 -0.0189 0.0204 0.0048 -0.0089 -0.0118 0.0211 0.0753 0.0453 0.0042 + 9 H2 2py -0.0007 0.0327 -0.0187 0.0204 0.0154 0.0205 0.0753 -0.0659 -0.0784 0.0360 + 10 H2 2pz -0.0002 0.0130 -0.0143 0.0083 -0.0298 0.0115 0.0331 -0.0574 0.0506 -0.0030 + 11 H3 1s 0.0008 -0.2177 -0.3634 -0.2098 -0.1235 -0.5857 -0.4601 -0.7969 0.2795 2.4639 + 12 H3 2s 0.0002 0.0308 0.0633 0.0366 0.0112 -0.3932 -0.1378 -0.2386 0.0541 1.4849 + 13 H3 2px 0.0004 -0.0189 -0.0204 0.0048 -0.0089 -0.0118 0.0211 -0.0753 0.0453 -0.0042 + 14 H3 2py 0.0007 -0.0327 -0.0187 -0.0204 -0.0154 -0.0205 -0.0753 -0.0659 0.0784 0.0360 + 15 H3 2pz -0.0002 0.0130 0.0143 0.0083 -0.0298 0.0115 0.0332 0.0574 0.0506 0.0030 + 16 N4 1s -1.0005 0.0607 0.0000 0.0000 0.0279 0.1661 0.0000 0.0000 -0.0904 0.0000 + 17 N4 2s -0.0040 -0.5697 0.0000 0.0000 0.4065 1.2671 0.0000 0.0000 -0.6127 0.0000 + 18 N4 3s -0.0004 0.0946 0.0000 0.0000 0.0656 0.4839 0.0000 0.0000 -0.3015 0.0000 + 19 N4 2px 0.0000 0.0000 0.0000 0.6209 0.0000 0.0000 -0.6548 0.0000 0.0000 0.0000 + 20 N4 3px 0.0000 0.0000 0.0000 -0.0649 0.0000 0.0000 -1.3602 0.0000 0.0000 0.0000 + 21 N4 2py 0.0000 0.0000 0.6209 0.0000 0.0000 0.0000 0.0000 -0.6548 0.0000 1.6724 + 22 N4 3py 0.0000 0.0000 -0.0649 0.0000 0.0000 0.0000 0.0000 -1.3602 0.0000 1.3674 + 23 N4 2pz -0.0015 -0.0612 0.0000 0.0000 -0.8608 0.2692 0.0000 0.0000 -0.1603 0.0000 + 24 N4 3pz 0.0005 0.0392 0.0000 0.0000 -0.0368 0.1594 0.0000 0.0000 -1.1119 0.0000 + 25 N4 3d2- 0.0000 0.0000 -0.0247 0.0000 0.0000 0.0000 0.0000 0.0264 0.0000 -0.0033 + 26 N4 3d1- 0.0000 0.0000 0.0356 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0000 0.0205 + 27 N4 3d0 0.0001 0.0018 0.0000 0.0000 -0.0201 -0.0151 0.0000 0.0000 0.0063 0.0000 + 28 N4 3d1+ 0.0000 0.0000 0.0000 0.0356 0.0000 0.0000 -0.0359 0.0000 0.0000 0.0000 + 29 N4 3d2+ 0.0000 0.0000 0.0000 0.0247 0.0000 0.0000 -0.0264 0.0000 0.0000 0.0000 + + Orbital 11 + Energy 0.3504 + Occ. No. 0.0000 + + 1 H1 1s 2.8451 + 2 H1 2s 1.7146 + 3 H1 2px -0.0335 + 4 H1 2py 0.0000 + 5 H1 2pz 0.0035 + 6 H2 1s -1.4225 + 7 H2 2s -0.8573 + 8 H2 2px -0.0409 + 9 H2 2py -0.0042 + 10 H2 2pz -0.0018 + 11 H3 1s -1.4225 + 12 H3 2s -0.8573 + 13 H3 2px -0.0409 + 14 H3 2py 0.0042 + 15 H3 2pz -0.0018 + 16 N4 1s 0.0000 + 17 N4 2s 0.0000 + 18 N4 3s 0.0000 + 19 N4 2px -1.6724 + 20 N4 3px -1.3674 + 21 N4 2py 0.0000 + 22 N4 3py 0.0000 + 23 N4 2pz 0.0000 + 24 N4 3pz 0.0000 + 25 N4 3d2- 0.0000 + 26 N4 3d1- 0.0000 + 27 N4 3d0 0.0000 + 28 N4 3d1+ -0.0205 + 29 N4 3d2+ -0.0033 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 H3 N4 + 1s 0.7851 0.7851 0.7851 2.0012 + 2s 0.0376 0.0376 0.0376 1.2649 + 2px 0.0366 0.0187 0.0187 1.1627 + 2pz 0.0332 0.0332 0.0332 1.6892 + 2py 0.0127 0.0306 0.0306 1.1627 + 3s 0.0000 0.0000 0.0000 -0.0251 + 3px 0.0000 0.0000 0.0000 -0.0097 + 3pz 0.0000 0.0000 0.0000 0.0065 + 3py 0.0000 0.0000 0.0000 -0.0097 + 3d2+ 0.0000 0.0000 0.0000 0.0089 + 3d1+ 0.0000 0.0000 0.0000 0.0117 + 3d0 0.0000 0.0000 0.0000 0.0007 + 3d1- 0.0000 0.0000 0.0000 0.0117 + 3d2- 0.0000 0.0000 0.0000 0.0089 + Total 0.9051 0.9051 0.9051 7.2846 + + N-E 0.0949 0.0949 0.0949 -0.2846 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 H2 H3 N4 + Nuclear 1.0000 1.0000 1.0000 7.0000 + Electronic -0.7613 -0.7613 -0.7613 -7.7162 + + Total 0.2387 0.2387 0.2387 -0.7162 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + H1 N4 0.983 | H2 N4 0.983 + H3 N4 0.983 | + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 1.912 lone pair electrons. + NBO located 5.899 electrons involved in 3 bonds. + The remaining 0.189 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.5954 Total= 1.5954 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0639 + XX= -6.2507 XY= 0.0000 XZ= 0.0000 YY= -6.2507 + YZ= 0.0000 ZZ= -9.4330 + In traceless form (Debye*Ang) + XX= 1.5912 XY= 0.0000 XZ= 0.0000 YY= 1.5912 + YZ= 0.0000 ZZ= -3.1823 +--- Stop Module: scf at Fri Oct 7 14:27:08 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:27:09 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:27:09 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Ammonia + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:06 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.94000 0.00000 0.36000 + 2 H2 -0.47000 0.81406 0.36000 + 3 H3 -0.47000 -0.81406 0.36000 + 4 N4 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 12.015161 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 21 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 1 + Active orbitals 7 + RAS1 orbitals 0 + RAS2 orbitals 7 + RAS3 orbitals 0 + Secondary orbitals 21 + Deleted orbitals 0 + Number of basis functions 29 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 490 + Number of determinants 630 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Orbitals from runfile: scf orbitals + The MO-coefficients are taken from scf orbitals on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 6 of symmetry 1 MO space 2 weight is 0.131812 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 7 of symmetry 1 MO space 2 weight is 0.487978 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 8 of symmetry 1 MO space 2 weight is 0.487978 + 1 1 12 1 -56.21346392 0.00E+00 -0.68E+00* 5 9 1 0.35E-02* 0.00 0.00 SX NO 0.00 + 2 7 17 1 -56.26009802 -0.47E-01* 0.19E+00* 4 29 1 0.18E-01* 0.00 0.00 SX NO 0.00 + 3 4 14 1 -56.27286536 -0.13E-01* 0.91E-01 3 22 1 0.60E-02* 0.00 0.00 SX NO 0.00 + 4 4 12 1 -56.27611135 -0.32E-02* 0.47E-01 3 15 1 0.38E-02* 0.00 0.00 SX NO 0.00 + 5 4 12 1 -56.27710524 -0.99E-03* 0.48E-01 1 6 1 -0.33E-02* 0.00 2.28 LS YES 0.00 + 6 4 12 1 -56.27755358 -0.45E-03* -0.14E-01 1 6 1 -0.42E-02* 0.00 1.27 QN YES 0.00 + 7 4 10 1 -56.27761571 -0.62E-04* -0.61E-02 1 6 1 -0.19E-02* 0.00 1.45 LS YES 0.00 + 8 4 11 1 -56.27762235 -0.66E-05* -0.59E-02 1 6 1 -0.82E-03* 0.00 1.03 QN YES 0.00 + 9 4 11 1 -56.27762962 -0.73E-05* -0.37E-02 3 15 1 -0.23E-03* 0.00 1.64 LS YES 0.00 + 10 4 10 1 -56.27763096 -0.13E-05* -0.11E-02 1 6 1 0.57E-03* 0.00 1.01 QN YES 0.00 + 11 3 10 1 -56.27763150 -0.54E-06* -0.83E-03 1 6 1 0.18E-03* 0.00 1.79 LS YES 0.00 + 12 3 9 1 -56.27763163 -0.13E-06* 0.32E-03 1 6 1 -0.13E-03* 0.00 1.00 QN YES 0.00 + 13 3 9 1 -56.27763168 -0.43E-07* 0.40E-03 1 6 1 -0.65E-04 0.00 1.73 QN YES 0.00 + 14 3 7 1 -56.27763169 -0.15E-07* -0.16E-03 5 9 1 -0.15E-04 0.00 1.17 QN YES 0.00 + 15 2 7 1 -56.27763169 -0.20E-08 -0.11E-03 5 9 1 -0.82E-05 0.00 1.67 QN YES 0.00 + Convergence after 15 iterations + 16 1 7 1 -56.27763169 -0.36E-09 -0.11E-03 1 6 1 0.89E-05 0.00 1.67 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.277632 + conf/sym 1111111 Coeff Weight + 1 2222000 0.98486 0.96995 + 74 2202020 -0.06448 0.00416 + 99 2ud20ud 0.05301 0.00281 + 112 u2d2ud0 0.06423 0.00413 + 145 2022002 -0.06448 0.00416 + 157 ud22u0d -0.06423 0.00413 + 171 0222200 -0.05985 0.00358 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.981004 1.979589 1.979589 1.998908 0.021326 0.019791 0.019791 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 21 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 1 + Active orbitals 7 + RAS1 orbitals 0 + RAS2 orbitals 7 + RAS3 orbitals 0 + Secondary orbitals 21 + Deleted orbitals 0 + Number of basis functions 29 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 490 + Number of determinants 630 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -56.27763169 + RASSCF energy for state 1 -56.27763169 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.875E-04 + Max non-diagonal density matrix element -0.105E-03 + Maximum BLB matrix element 0.891E-05 + (orbital pair 1, 6 in symmetry 1) + Norm of electronic gradient 0.126E-04 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -56.27763169 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 + Energy -15.4020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9810 1.9796 1.9796 1.9989 0.0213 0.0198 0.0198 + + 1 H1 1s 0.0047 -0.2528 0.0000 0.4196 0.0356 -0.5891 -1.1564 0.0000 + 2 H1 2s -0.0010 0.0295 0.0000 -0.0724 -0.0118 0.0984 0.0515 0.0000 + 3 H1 2px -0.0018 0.0363 0.0000 -0.0242 -0.0101 0.0648 0.0589 0.0000 + 4 H1 2py 0.0000 0.0000 0.0147 0.0000 0.0000 0.0000 0.0000 -0.0848 + 5 H1 2pz -0.0031 -0.0093 0.0000 -0.0128 -0.0309 -0.0757 0.0125 0.0000 + 6 H2 1s 0.0047 -0.2528 0.3634 -0.2098 0.0356 -0.5891 0.5782 -1.0015 + 7 H2 2s -0.0010 0.0295 -0.0627 0.0362 -0.0118 0.0984 -0.0258 0.0446 + 8 H2 2px 0.0009 -0.0181 0.0168 0.0050 0.0051 -0.0324 -0.0489 -0.0622 + 9 H2 2py -0.0016 0.0314 -0.0145 0.0168 -0.0088 0.0561 -0.0622 0.0230 + 10 H2 2pz -0.0031 -0.0093 -0.0111 0.0064 -0.0309 -0.0757 -0.0062 0.0108 + 11 H3 1s 0.0047 -0.2528 -0.3634 -0.2098 0.0356 -0.5891 0.5782 1.0015 + 12 H3 2s -0.0010 0.0295 0.0627 0.0362 -0.0118 0.0984 -0.0258 -0.0446 + 13 H3 2px 0.0009 -0.0181 -0.0168 0.0050 0.0051 -0.0324 -0.0489 0.0622 + 14 H3 2py 0.0016 -0.0314 -0.0145 -0.0168 0.0088 -0.0561 0.0622 0.0230 + 15 H3 2pz -0.0031 -0.0093 0.0111 0.0064 -0.0309 -0.0757 -0.0062 -0.0108 + 16 N4 1s -0.9978 0.0618 0.0000 0.0000 0.0772 0.1280 0.0000 0.0000 + 17 N4 2s 0.0595 -0.1843 0.0000 0.0000 0.6793 1.0613 0.0000 0.0000 + 18 N4 3s -0.0011 0.1207 0.0000 0.0000 -0.0052 -0.1455 0.0000 0.0000 + 19 N4 2px 0.0000 0.0000 0.0000 0.6229 0.0000 0.0000 1.1390 0.0000 + 20 N4 3px 0.0000 0.0000 0.0000 -0.0705 0.0000 0.0000 -0.2089 0.0000 + 21 N4 2py 0.0000 0.0000 0.6229 0.0000 0.0000 0.0000 0.0000 1.1390 + 22 N4 3py 0.0000 0.0000 -0.0705 0.0000 0.0000 0.0000 0.0000 -0.2089 + 23 N4 2pz -0.0583 -0.5855 0.0000 0.0000 -0.6276 0.6016 0.0000 0.0000 + 24 N4 3pz -0.0044 0.0095 0.0000 0.0000 -0.0520 -0.3058 0.0000 0.0000 + 25 N4 3d2- 0.0000 0.0000 -0.0258 0.0000 0.0000 0.0000 0.0000 -0.0851 + 26 N4 3d1- 0.0000 0.0000 0.0376 0.0000 0.0000 0.0000 0.0000 0.1295 + 27 N4 3d0 -0.0015 -0.0114 0.0000 0.0000 -0.0170 0.0254 0.0000 0.0000 + 28 N4 3d1+ 0.0000 0.0000 0.0000 0.0376 0.0000 0.0000 0.1295 0.0000 + 29 N4 3d2+ 0.0000 0.0000 0.0000 0.0258 0.0000 0.0000 0.0851 0.0000 + + Von Neumann Entropy (Root 1) = 0.24537 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 H3 N4 + 1s 0.7950 0.7950 0.7950 2.0012 + 2s 0.0364 0.0364 0.0364 1.2719 + 2px 0.0320 0.0162 0.0162 1.1594 + 2pz 0.0324 0.0324 0.0324 1.6754 + 2py 0.0110 0.0267 0.0267 1.1594 + 3s 0.0000 0.0000 0.0000 -0.0250 + 3px 0.0000 0.0000 0.0000 -0.0073 + 3pz 0.0000 0.0000 0.0000 0.0095 + 3py 0.0000 0.0000 0.0000 -0.0073 + 3d2+ 0.0000 0.0000 0.0000 0.0089 + 3d1+ 0.0000 0.0000 0.0000 0.0119 + 3d0 0.0000 0.0000 0.0000 0.0007 + 3d1- 0.0000 0.0000 0.0000 0.0119 + 3d2- 0.0000 0.0000 0.0000 0.0089 + Total 0.9068 0.9068 0.9068 7.2796 + + N-E 0.0932 0.0932 0.0932 -0.2796 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.4914 Total= 1.4914 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0639 + XX= -6.3313 XY= 0.0000 XZ= 0.0000 YY= -6.3313 + YZ= 0.0000 ZZ= -9.4439 + In traceless form (Debye*Ang) + XX= 1.5563 XY= 0.0000 XZ= 0.0000 YY= 1.5563 + YZ= 0.0000 ZZ= -3.1127 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H1 H2 H3 N4 + Nuclear 1.0000 1.0000 1.0000 7.0000 + Electronic -0.7722 -0.7722 -0.7722 -7.6833 + + Total 0.2278 0.2278 0.2278 -0.6833 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + H1 N4 0.974 | H2 N4 0.974 + H3 N4 0.974 | + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 1.911 lone pair electrons. + NBO located 5.846 electrons involved in 3 bonds. + The remaining 0.243 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:27:10 2016 /rc=0 --- +*** +--- Start Module: loprop at Fri Oct 7 14:27:11 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module LoProp with 2000 MB of memory + at 14:27:12 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + No dynamic properties will be computed. + + Expansion centers of the domains are for the + atomic domains: the atom center + bond domains : the center of the bond + + Multipole moments will be processed up to order 2 + + + ********************************************************************************** + * * + * The Localized properties * + * * + ********************************************************************************** + + + + ==================== + ATOMIC DOMAIN: H1 + ==================== + Domain center: : 1.77634256 0.00000000 0.68030140 / bohr + Expansion center: 1.77634256 0.00000000 0.68030140 / bohr + Total charge : 0.22776737 + + Electronic multipole moments: +Electronic Charge + -0.77223263 + +Electronic Dipole + -0.10380536 0.00000000 -0.04703127 +... with nuclear contribution + -0.10380536 0.00000000 -0.04703127 + +Electronic Quadrupole + -0.50892386 0.00000000 -0.02153746 -0.46418910 0.00000000 -0.47967624 +... with nuclear contribution + -0.50892386 0.00000000 -0.02153746 -0.46418910 0.00000000 -0.47967624 + + +Dipole magnitude: 0.11396268 + + + + ==================== + ATOMIC DOMAIN: H2 + ==================== + Domain center: : -0.88817128 1.53835801 0.68030140 / bohr + Expansion center: -0.88817128 1.53835801 0.68030140 / bohr + Total charge : 0.22776735 + + Electronic multipole moments: +Electronic Charge + -0.77223265 + +Electronic Dipole + 0.05190267 -0.08989807 -0.04703126 +... with nuclear contribution + 0.05190267 -0.08989807 -0.04703126 + +Electronic Quadrupole + -0.47537281 0.01937071 0.01076872 -0.49774018 -0.01865198 -0.47967626 +... with nuclear contribution + -0.47537281 0.01937071 0.01076872 -0.49774018 -0.01865198 -0.47967626 + + +Dipole magnitude: 0.11396267 + + + + ==================== + ATOMIC DOMAIN: H3 + ==================== + Domain center: : -0.88817128 -1.53835801 0.68030140 / bohr + Expansion center: -0.88817128 -1.53835801 0.68030140 / bohr + Total charge : 0.22776735 + + Electronic multipole moments: +Electronic Charge + -0.77223265 + +Electronic Dipole + 0.05190267 0.08989807 -0.04703126 +... with nuclear contribution + 0.05190267 0.08989807 -0.04703126 + +Electronic Quadrupole + -0.47537281 -0.01937071 0.01076872 -0.49774018 0.01865198 -0.47967626 +... with nuclear contribution + -0.47537281 -0.01937071 0.01076872 -0.49774018 0.01865198 -0.47967626 + + +Dipole magnitude: 0.11396267 + + + + ========================= + BOND DOMAIN: N4 ,H1 + ========================= + Domain center: : 0.88817128 0.00000000 0.34015070 / bohr + Expansion center: 0.88817128 0.00000000 0.34015070 / bohr + Total charge : 0.00000000 + + Electronic multipole moments: +Electronic Charge + 0.00000000 + +Electronic Dipole + -0.25404076 0.00000000 -0.10144254 + +Electronic Quadrupole + 0.55210441 0.00000000 0.26855177 -0.12018311 0.00000000 -0.00619076 + + +Dipole magnitude: 0.27354579 + + + + ========================= + BOND DOMAIN: N4 ,H2 + ========================= + Domain center: : -0.44408564 0.76917900 0.34015070 / bohr + Expansion center: -0.44408564 0.76917900 0.34015070 / bohr + Total charge : 0.00000000 + + Electronic multipole moments: +Electronic Charge + 0.00000000 + +Electronic Dipole + 0.12702037 -0.22000572 -0.10144255 + +Electronic Quadrupole + 0.04788870 -0.29110904 -0.13427587 0.38403259 0.23257266 -0.00619081 + + +Dipole magnitude: 0.27354576 + + + + ========================= + BOND DOMAIN: N4 ,H3 + ========================= + Domain center: : -0.44408564 -0.76917900 0.34015070 / bohr + Expansion center: -0.44408564 -0.76917900 0.34015070 / bohr + Total charge : 0.00000000 + + Electronic multipole moments: +Electronic Charge + 0.00000000 + +Electronic Dipole + 0.12702037 0.22000572 -0.10144255 + +Electronic Quadrupole + 0.04788870 0.29110904 -0.13427587 0.38403259 -0.23257266 -0.00619081 + + +Dipole magnitude: 0.27354576 + + + + ==================== + ATOMIC DOMAIN: N4 + ==================== + Domain center: : 0.00000000 0.00000000 0.00000000 / bohr + Expansion center: 0.00000000 0.00000000 0.00000000 / bohr + Total charge : -0.68330207 + + Electronic multipole moments: +Electronic Charge + -7.68330207 + +Electronic Dipole + 0.00000002 0.00000000 0.56731612 +... with nuclear contribution + 0.00000002 0.00000000 0.56731612 + +Electronic Quadrupole + -3.74332019 0.00000000 0.00000005 -3.74332017 0.00000000 -5.33919050 +... with nuclear contribution + -3.74332019 0.00000000 0.00000005 -3.74332017 0.00000000 -5.33919050 + + +Dipole magnitude: 0.56731612 + + + + + ********************************************************************************** + * * + * The Molecular Multipole Moments * + * * + ********************************************************************************** + Expansion center: 0.00000000 0.00000000 0.20409042 / bohr + + + +l=0 + +xyz Nuclear Electronic Molecular + +000 10.00000000 -10.00000000 0.00000000 + +l=1 + +xyz Nuclear Electronic Molecular + +100 0.00000000 0.00000000 0.00000000 +010 0.00000000 0.00000000 0.00000000 +001 0.00000000 0.58674605 0.58674605 + +l=2 + +xyz Nuclear Electronic Molecular + +200 4.73308932 -9.44023060 -4.70714128 +110 0.00000000 0.00000000 0.00000000 +101 0.00000000 0.00000006 0.00000006 +020 4.73309072 -9.44023151 -4.70714079 +011 0.00000000 0.00000000 0.00000000 +002 0.97190100 -8.09095925 -7.11905825 + + ********************************************************************************** + * * + * Errors introduced by zeroing multipole moments greater than l = 1 * + * * + ********************************************************************************** + +l=2 + + m Original New Error Percent + + -2 0.00000000 0.00000000 0.00000000 0.00 + -1 0.00000000 0.00000000 0.00000000 0.00 + 0 -1.39252105 -0.09828422 -1.29423683 92.94 + 1 0.00000006 -0.00000001 0.00000007 118.04 + 2 -0.00000025 -0.00000010 -0.00000015 59.03 + +Root mean square = 0.57880031 + + ********************************************************************************** + * * + * Errors introduced by zeroing multipole moments greater than l = 0 * + * * + ********************************************************************************** + +l=1 + + m Original New Error Percent + + -1 0.00000000 0.00000000 0.00000000 0.00 + 0 0.58674605 0.46485136 0.12189469 20.77 + 1 0.00000000 0.00000002 -0.00000002 ****** + +Root mean square = 0.07037593 + +l=2 + + m Original New Error Percent + + -2 0.00000000 0.00000000 0.00000000 0.00 + -1 0.00000000 0.00000000 0.00000000 0.00 + 0 -1.39252105 -0.54937637 -0.84314468 60.55 + 1 0.00000006 0.00000001 0.00000005 81.34 + 2 -0.00000025 -0.00000014 -0.00000011 43.63 + +Root mean square = 0.37706576 +--- Stop Module: loprop at Fri Oct 7 14:27:12 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:27:13 2016 /rc=0 --- +--- Module auto spent 8 seconds diff --git a/test/examples/test015.input.out b/test/examples/test015.input.out new file mode 100644 index 0000000000000000000000000000000000000000..db4e65fb4f5d68e0c5d5eea233c50ad2a129955a --- /dev/null +++ b/test/examples/test015.input.out @@ -0,0 +1,2116 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test015.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test015.input.25843 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:27:13 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + Symmetry + x y z + Basis set + C.STO-3G.... + C1 -2.29959 -1.32767 0.00000 + C2 0.00000 2.65533 0.00000 + End of basis + Basis set + H.STO-3G.... + H1 -4.07081 -2.35028 0.00000 + H2 0.00000 4.70057 0.00000 + End of basis + &SCF &END + Title + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + ITERATIONS + 20 + Occupied + 6 4 5 3 1 1 1 0 + &RASSCF &END + Title + Benzene Singlet + Symmetry + 1 + Spin + 1 + Nactel + 6 0 0 + Inactive Orbitals + 6 4 5 3 0 0 0 0 + Ras2 Orbitals + 0 0 0 0 2 1 2 1 + LumOrb + Iter + 50,25 + CIMX + 20 + &MCKINLEY &END + PERT + HESS + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:27:13 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:13 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 -2.299590 -1.327670 0.000000 -1.216891 -0.702573 0.000000 + 2 C1 2.299590 -1.327670 0.000000 1.216891 -0.702573 0.000000 + 3 C1 -2.299590 1.327670 0.000000 -1.216891 0.702573 0.000000 + 4 C1 2.299590 1.327670 0.000000 1.216891 0.702573 0.000000 + 5 C2 0.000000 2.655330 0.000000 0.000000 1.405140 0.000000 + 6 C2 0.000000 -2.655330 0.000000 0.000000 -1.405140 0.000000 + 7 H1 -4.070810 -2.350280 0.000000 -2.154180 -1.243715 0.000000 + 8 H1 4.070810 -2.350280 0.000000 2.154180 -1.243715 0.000000 + 9 H1 -4.070810 2.350280 0.000000 -2.154180 1.243715 0.000000 + 10 H1 4.070810 2.350280 0.000000 2.154180 1.243715 0.000000 + 11 H2 0.000000 4.700570 0.000000 0.000000 2.487435 0.000000 + 12 H2 0.000000 -4.700570 0.000000 0.000000 -2.487435 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C1 3 C1 4 C1 5 C2 6 C2 + 1 C1 0.000000 + 2 C1 4.599180 0.000000 + 3 C1 2.655340 5.310677 0.000000 + 4 C1 5.310677 2.655340 4.599180 0.000000 + 5 C2 4.599174 4.599174 2.655333 2.655333 0.000000 + 6 C2 2.655333 2.655333 4.599174 4.599174 5.310660 0.000000 + 7 H1 2.045227 6.451955 4.082222 7.355903 6.451947 4.082224 + 8 H1 6.451955 2.045227 7.355903 4.082222 6.451947 4.082224 + 9 H1 4.082222 7.355903 2.045227 6.451955 4.082224 6.451947 + 10 H1 7.355903 4.082222 6.451955 2.045227 4.082224 6.451947 + 11 H2 6.451960 6.451960 4.082226 4.082226 2.045240 7.355900 + 12 H2 4.082226 4.082226 6.451960 6.451960 7.355900 2.045240 + + 7 H1 8 H1 9 H1 10 H1 11 H2 12 H2 + 7 H1 0.000000 + 8 H1 8.141620 0.000000 + 9 H1 4.700560 9.401130 0.000000 + 10 H1 9.401130 4.700560 8.141620 0.000000 + 11 H2 8.141620 8.141620 4.700570 4.700570 0.000000 + 12 H2 4.700570 4.700570 8.141620 8.141620 9.401140 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C1 3 C1 4 C1 5 C2 6 C2 + 1 C1 0.000000 + 2 C1 2.433781 0.000000 + 3 C1 1.405145 2.810289 0.000000 + 4 C1 2.810289 1.405145 2.433781 0.000000 + 5 C2 2.433778 2.433778 1.405142 1.405142 0.000000 + 6 C2 1.405142 1.405142 2.433778 2.433778 2.810280 0.000000 + 7 H1 1.082287 3.414228 2.160219 3.892576 3.414224 2.160220 + 8 H1 3.414228 1.082287 3.892576 2.160219 3.414224 2.160220 + 9 H1 2.160219 3.892576 1.082287 3.414228 2.160220 3.414224 + 10 H1 3.892576 2.160219 3.414228 1.082287 2.160220 3.414224 + 11 H2 3.414230 3.414230 2.160221 2.160221 1.082294 3.892575 + 12 H2 2.160221 2.160221 3.414230 3.414230 3.892575 1.082294 + + 7 H1 8 H1 9 H1 10 H1 11 H2 12 H2 + 7 H1 0.000000 + 8 H1 4.308360 0.000000 + 9 H1 2.487429 4.974864 0.000000 + 10 H1 4.974864 2.487429 4.308360 0.000000 + 11 H2 4.308360 4.308360 2.487434 2.487434 0.000000 + 12 H2 2.487434 2.487434 4.308360 4.308360 4.974869 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 C1 1 C1 6 C2 120.00 + 3 C1 1 C1 7 H1 120.00 + 6 C2 1 C1 7 H1 120.00 + 4 C1 2 C1 6 C2 120.00 + 4 C1 2 C1 8 H1 120.00 + 6 C2 2 C1 8 H1 120.00 + 1 C1 3 C1 5 C2 120.00 + 1 C1 3 C1 9 H1 120.00 + 5 C2 3 C1 9 H1 120.00 + 2 C1 4 C1 5 C2 120.00 + 2 C1 4 C1 10 H1 120.00 + 5 C2 4 C1 10 H1 120.00 + 3 C1 5 C2 4 C1 120.00 + 3 C1 5 C2 11 H2 120.00 + 4 C1 5 C2 11 H2 120.00 + 1 C1 6 C2 2 C1 120.00 + 1 C1 6 C2 12 H2 120.00 + 2 C1 6 C2 12 H2 120.00 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 6 C2 1 C1 3 C1 9 H1 120.00 120.00 -180.00 + 7 H1 1 C1 3 C1 9 H1 120.00 120.00 0.00 + 3 C1 1 C1 6 C2 12 H2 120.00 120.00 -180.00 + 7 H1 1 C1 6 C2 12 H2 120.00 120.00 0.00 + 6 C2 2 C1 4 C1 10 H1 120.00 120.00 -180.00 + 8 H1 2 C1 4 C1 10 H1 120.00 120.00 0.00 + 4 C1 2 C1 6 C2 12 H2 120.00 120.00 -180.00 + 8 H1 2 C1 6 C2 12 H2 120.00 120.00 0.00 + 5 C2 3 C1 1 C1 6 C2 120.00 120.00 0.00 + 5 C2 3 C1 1 C1 7 H1 120.00 120.00 -180.00 + 1 C1 3 C1 5 C2 4 C1 120.00 120.00 0.00 + 1 C1 3 C1 5 C2 11 H2 120.00 120.00 -180.00 + 9 H1 3 C1 5 C2 11 H2 120.00 120.00 0.00 + 5 C2 4 C1 2 C1 6 C2 120.00 120.00 0.00 + 5 C2 4 C1 2 C1 8 H1 120.00 120.00 -180.00 + 2 C1 4 C1 5 C2 3 C1 120.00 120.00 0.00 + 2 C1 4 C1 5 C2 11 H2 120.00 120.00 -180.00 + 10 H1 4 C1 5 C2 11 H2 120.00 120.00 0.00 + 4 C1 5 C2 3 C1 9 H1 120.00 120.00 -180.00 + 3 C1 5 C2 4 C1 10 H1 120.00 120.00 -180.00 + 2 C1 6 C2 1 C1 3 C1 120.00 120.00 0.00 + 2 C1 6 C2 1 C1 7 H1 120.00 120.00 -180.00 + 1 C1 6 C2 2 C1 4 C1 120.00 120.00 0.00 + 1 C1 6 C2 2 C1 8 H1 120.00 120.00 -180.00 + + + Nuclear Potential Energy 202.27231070 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 9 6 9 6 2 1 2 1 + +--- Stop Module: seward at Fri Oct 7 14:27:14 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:27:15 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:27:15 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:14 2016 + + + Title: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.21689 -0.70257 0.00000 + 2 C2 0.00000 1.40514 0.00000 + 3 H1 -2.15418 -1.24371 0.00000 + 4 H2 0.00000 2.48743 0.00000 + 5 C1 1.21689 -0.70257 0.00000 + 6 C1 -1.21689 0.70257 0.00000 + 7 C1 1.21689 0.70257 0.00000 + 8 C2 0.00000 -1.40514 0.00000 + 9 H1 2.15418 -1.24371 0.00000 + 10 H1 -2.15418 1.24371 0.00000 + 11 H1 2.15418 1.24371 0.00000 + 12 H2 0.00000 -2.48743 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 202.272311 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 6 4 5 3 1 1 1 0 + Secondary orbitals 3 2 4 3 1 0 1 1 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 9 6 9 6 2 1 2 1 + Number of basis functions 9 6 9 6 2 1 2 1 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -227.78761242 -706.09380081 276.03387769 0.00E+00 0.13E+00* 0.13E+00* 0.83E+01 0.85E+02 NoneDa 0. + 2 -227.88843156 -709.58160538 279.42086312 -0.10E+00* 0.11E-01* 0.11E-01* 0.93E+00 0.13E+01 Damp 0. + 3 -227.88895279 -709.45435826 279.29309477 -0.52E-03* 0.15E-02* 0.11E-01* 0.66E-01 0.13E-01 QNRc2D 0. + 4 -227.88896062 -709.46862593 279.30735460 -0.78E-05* 0.27E-03* 0.14E-03 0.28E-02 0.77E-03 QNRc2D 0. + 5 -227.88896082 -709.46914373 279.30787221 -0.19E-06* 0.64E-05 0.48E-05 0.15E-03 0.15E-03 QNRc2D 0. + 6 -227.88896082 -709.46919590 279.30792438 -0.14E-09 0.17E-05 0.84E-06 0.13E-04 0.26E-04 QNRc2D 0. + + Convergence after 6 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -227.8889608172 + One-electron energy -709.4691959016 + Two-electron energy 279.3079243831 + Nuclear repulsion energy 202.2723107014 + Kinetic energy (interpolated) 225.8843646834 + Virial theorem 1.0088744351 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000008362 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 + Energy -11.0289 -11.0286 -1.0829 -0.7654 -0.6590 -0.4326 0.5838 0.7253 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s 0.8108 0.5727 -0.2089 0.1144 -0.0162 -0.0086 0.1054 0.1633 + 2 C1 2s 0.0184 0.0247 0.5329 -0.3383 0.0654 0.0216 -0.6708 -1.0474 + 3 C1 2px -0.0027 0.0049 0.1041 0.2712 -0.4069 -0.0475 0.5501 -0.4333 + 4 C1 2py -0.0016 -0.0049 0.0601 -0.2969 -0.2349 0.6435 0.3176 0.6204 + 5 C2 1s 0.5734 -0.8098 -0.1477 -0.1617 -0.0115 0.0122 0.0745 -0.2309 + 6 C2 2s 0.0130 -0.0350 0.3768 0.4785 0.0463 -0.0306 -0.4743 1.4812 + 7 C2 2py 0.0022 0.0026 -0.0850 0.1221 0.3322 0.3969 -0.4491 -0.0920 + 8 H1 1s -0.0056 -0.0040 0.0968 -0.1808 0.3527 -0.2953 1.0248 0.4506 + 9 H2 1s -0.0040 0.0056 0.0684 0.2556 0.2494 0.4176 0.7247 -0.6372 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 3 4 5 + Energy -11.0289 -0.9510 -0.5483 -0.5327 0.6513 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s -0.9926 0.2528 0.0000 -0.0467 0.0504 + 2 C1 2s -0.0290 -0.6860 0.0000 0.1508 -0.3339 + 3 C1 2px -0.0010 0.0267 0.3321 0.5007 0.9987 + 4 C1 2py 0.0038 -0.1332 -0.5752 0.4081 0.1922 + 5 C2 2px -0.0053 0.1820 -0.4697 -0.1457 0.4708 + 6 H1 1s 0.0066 -0.1917 0.0000 -0.4902 1.1272 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 2 3 4 5 6 7 + Energy -11.0289 -11.0285 -0.9510 -0.5976 -0.5326 0.6512 0.7145 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s 0.5730 0.8095 -0.1459 0.1312 0.0270 0.0291 -0.2422 + 2 C1 2s 0.0168 0.0414 0.3960 -0.4388 -0.0871 -0.1927 1.5118 + 3 C1 2px -0.0038 0.0041 0.1332 0.2825 -0.4081 0.1922 -0.0901 + 4 C1 2py 0.0053 0.0024 -0.1805 0.1631 -0.0295 0.7768 -0.0521 + 5 C2 1s -0.8104 0.5724 0.2064 0.0928 -0.0382 -0.0411 -0.1713 + 6 C2 2s -0.0237 0.0293 -0.5601 -0.3103 0.1231 0.2726 1.0690 + 7 C2 2py -0.0009 -0.0034 0.0355 -0.2307 -0.5207 0.7847 0.0736 + 8 H1 1s -0.0038 -0.0058 0.1107 -0.4619 0.2830 0.6507 -0.8889 + 9 H2 1s 0.0054 -0.0041 -0.1565 -0.3266 -0.4003 -0.9203 -0.6285 + + Molecular orbitals for symmetry species 4: b1g + + Orbital 1 2 3 4 + Energy -11.0286 -0.7654 -0.4326 0.7253 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.9918 0.1981 -0.0149 -0.2828 + 2 C1 2s 0.0428 -0.5860 0.0374 1.8141 + 3 C1 2px 0.0008 0.0162 0.5887 -0.1201 + 4 C1 2py 0.0049 0.2712 -0.0475 0.4334 + 5 C2 2px -0.0055 -0.3206 0.4744 -0.6156 + 6 H1 1s -0.0069 -0.3131 -0.5115 -0.7804 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 2 + Energy -0.4502 0.2659 + Occ. No. 2.0000 0.0000 + + 1 C1 2pz -0.6709 0.6563 + 2 C2 2pz -0.4744 -0.9281 + + Molecular orbitals for symmetry species 6: b2g + + Orbital 1 + Energy -0.2765 + Occ. No. 2.0000 + + 1 C1 2pz 0.9218 + + Molecular orbitals for symmetry species 7: b3g + + Orbital 1 2 + Energy -0.2765 0.4964 + Occ. No. 2.0000 0.0000 + + 1 C1 2pz -0.5322 -1.0391 + 2 C2 2pz 0.7527 -0.7347 + + Molecular orbitals for symmetry species 8: au + + Orbital 1 + Energy 0.2659 + Occ. No. 0.0000 + + 1 C1 2pz 1.1367 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 + 1s 1.9928 1.9928 0.9376 0.9376 + 2s 1.1413 1.1413 0.0000 0.0000 + 2px 0.9708 0.9509 0.0000 0.0000 + 2pz 1.0000 1.0000 0.0000 0.0000 + 2py 0.9575 0.9775 0.0000 0.0000 + Total 6.0624 6.0624 0.9376 0.9376 + + N-E -0.0624 -0.0624 0.0624 0.0624 + + Total electronic charge= 42.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -31.1656 XY= 0.0000 XZ= 0.0000 YY= -31.1656 + YZ= 0.0000 ZZ= -35.1310 + In traceless form (Debye*Ang) + XX= 1.9828 XY= 0.0000 XZ= 0.0000 YY= 1.9827 + YZ= 0.0000 ZZ= -3.9654 +--- Stop Module: scf at Fri Oct 7 14:27:16 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:27:16 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:27:16 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:14 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.21689 -0.70257 0.00000 + 2 C2 0.00000 1.40514 0.00000 + 3 H1 -2.15418 -1.24371 0.00000 + 4 H2 0.00000 2.48743 0.00000 + 5 C1 1.21689 -0.70257 0.00000 + 6 C1 -1.21689 0.70257 0.00000 + 7 C1 1.21689 0.70257 0.00000 + 8 C2 0.00000 -1.40514 0.00000 + 9 H1 2.15418 -1.24371 0.00000 + 10 H1 -2.15418 1.24371 0.00000 + 11 H1 2.15418 1.24371 0.00000 + 12 H2 0.00000 -2.48743 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 202.272311 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 36 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 18 + Number of active orbitals 6 + Number of secondary orbitals 12 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 6 4 5 3 0 0 0 0 + Active orbitals 0 0 0 0 2 1 2 1 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 0 0 0 2 1 2 1 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 3 2 4 3 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 9 6 9 6 2 1 2 1 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 52 + Number of determinants 62 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 52 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 3 1 -227.99746937 0.00E+00 -0.63E-03 3 7 1 -0.21E-02* 0.00 0.00 SX NO 0.00 + 2 1 3 1 -227.99747743 -0.81E-05* -0.88E-04 3 7 1 -0.29E-03* 0.00 0.00 SX NO 0.00 + 3 1 2 1 -227.99747763 -0.21E-06* -0.15E-04 4 9 1 0.49E-04 0.00 0.00 SX NO 0.00 + 4 1 2 1 -227.99747764 -0.69E-08 -0.31E-05 4 9 1 0.95E-05 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 2 1 -227.99747764 -0.29E-09 -0.31E-05 2 4 4 0.23E-05 0.00 0.00 SX NO 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -227.997478 + conf/sym 55 6 77 8 Coeff Weight + 1 22 2 00 0 0.17616 0.03103 + 6 20 2 20 0 -0.91345 0.83439 + 11 ud 2 ud 0 -0.10130 0.01026 + 18 2u d u0 d -0.20118 0.04047 + 22 uu 2 dd 0 0.09856 0.00971 + 23 2u u d0 d -0.05836 0.00341 + 28 20 0 20 2 0.17616 0.03103 + 43 u0 d 2u d -0.13601 0.01850 + + Natural orbitals and occupation numbers for root 1 + sym 5: 1.939024 0.143744 + sym 6: 1.857042 + sym 7: 1.857044 0.059400 + sym 8: 0.143745 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 36 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 18 + Number of active orbitals 6 + Number of secondary orbitals 12 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 6 4 5 3 0 0 0 0 + Active orbitals 0 0 0 0 2 1 2 1 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 0 0 0 2 1 2 1 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 3 2 4 3 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 9 6 9 6 2 1 2 1 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 52 + Number of determinants 62 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -227.99747764 + RASSCF energy for state 1 -227.99747764 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.637E-05 + Max non-diagonal density matrix element -0.308E-05 + Maximum BLB matrix element 0.230E-05 + (orbital pair 2, 4 in symmetry 4) + Norm of electronic gradient 0.609E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -227.99747764 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 + Energy -11.0245 -11.0243 -1.0812 -0.7641 -0.6581 -0.4313 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.8107 0.5728 -0.2089 0.1144 -0.0166 -0.0086 + 2 C1 2s 0.0184 0.0248 0.5323 -0.3388 0.0665 0.0219 + 3 C1 2px -0.0027 0.0050 0.1054 0.2705 -0.4066 -0.0471 + 4 C1 2py -0.0016 -0.0049 0.0608 -0.2970 -0.2348 0.6431 + 5 C2 1s 0.5736 -0.8097 -0.1477 -0.1619 -0.0118 0.0122 + 6 C2 2s 0.0130 -0.0350 0.3764 0.4791 0.0470 -0.0310 + 7 C2 2py 0.0022 0.0026 -0.0860 0.1213 0.3320 0.3970 + 8 H1 1s -0.0056 -0.0040 0.0968 -0.1808 0.3529 -0.2955 + 9 H2 1s -0.0040 0.0056 0.0684 0.2557 0.2496 0.4180 + + + + Molecular orbitals for symmetry species 2: b3u + + + Orbital 1 2 3 4 + Energy -11.0246 -0.9490 -0.5469 -0.5317 + Occ. No. 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.9925 0.2528 0.0000 -0.0466 + 2 C1 2s -0.0291 -0.6858 0.0000 0.1505 + 3 C1 2px -0.0010 0.0256 0.3321 0.5009 + 4 C1 2py 0.0038 -0.1337 -0.5752 0.4079 + 5 C2 2px -0.0053 0.1819 -0.4697 -0.1453 + 6 H1 1s 0.0066 -0.1920 0.0000 -0.4904 + + + + Molecular orbitals for symmetry species 3: b2u + + + Orbital 1 2 3 4 5 + Energy -11.0246 -11.0242 -0.9490 -0.5963 -0.5317 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.5730 0.8095 -0.1459 0.1313 0.0269 + 2 C1 2s 0.0168 0.0415 0.3959 -0.4394 -0.0869 + 3 C1 2px -0.0038 0.0042 0.1337 0.2819 -0.4078 + 4 C1 2py 0.0054 0.0024 -0.1801 0.1628 -0.0300 + 5 C2 1s -0.8105 0.5723 0.2064 0.0928 -0.0380 + 6 C2 2s -0.0237 0.0294 -0.5599 -0.3107 0.1229 + 7 C2 2py -0.0009 -0.0034 0.0365 -0.2302 -0.5207 + 8 H1 1s -0.0038 -0.0058 0.1109 -0.4621 0.2831 + 9 H2 1s 0.0054 -0.0041 -0.1568 -0.3268 -0.4004 + + + + Molecular orbitals for symmetry species 4: b1g + + + Orbital 1 2 3 + Energy -11.0243 -0.7641 -0.4314 + Occ. No. 2.0000 2.0000 2.0000 + + 1 C1 1s 0.9918 0.1982 -0.0150 + 2 C1 2s 0.0429 -0.5868 0.0380 + 3 C1 2px 0.0008 0.0153 0.5887 + 4 C1 2py 0.0050 0.2705 -0.0471 + 5 C2 2px -0.0055 -0.3205 0.4740 + 6 H1 1s -0.0069 -0.3132 -0.5119 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9390 0.1437 + + 1 C1 2pz -0.6709 0.6563 + 2 C2 2pz -0.4744 -0.9281 + + + + Molecular orbitals for symmetry species 6: b2g + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.8570 + + 1 C1 2pz 0.9218 + + + + Molecular orbitals for symmetry species 7: b3g + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.8570 0.0594 + + 1 C1 2pz -0.5322 -1.0391 + 2 C2 2pz 0.7527 -0.7347 + + + + Molecular orbitals for symmetry species 8: au + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.1437 + + 1 C1 2pz 1.1367 + + Von Neumann Entropy (Root 1) = 0.93868 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 + 1s 1.9928 1.9928 0.9385 0.9385 + 2s 1.1413 1.1413 0.0000 0.0000 + 2px 0.9705 0.9502 0.0000 0.0000 + 2pz 1.0000 1.0000 0.0000 0.0000 + 2py 0.9569 0.9773 0.0000 0.0000 + Total 6.0615 6.0615 0.9385 0.9385 + + N-E -0.0615 -0.0615 0.0615 0.0615 + + Total electronic charge= 42.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -31.3047 XY= 0.0000 XZ= 0.0000 YY= -31.3048 + YZ= 0.0000 ZZ= -34.9951 + In traceless form (Debye*Ang) + XX= 1.8452 XY= 0.0000 XZ= 0.0000 YY= 1.8451 + YZ= 0.0000 ZZ= -3.6904 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:27:17 2016 /rc=0 --- +*** +--- Start Module: mckinley at Fri Oct 7 14:27:18 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCKINLEY with 2000 MB of memory + at 14:27:19 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient or Hessian: .100E-06 + + ************************************************************************************************************************** + * * + * All data is written to disk, and could be accessed through the MCLR or RASSI program. * + * * + ************************************************************************************************************************** +--- Stop Module: mckinley at Fri Oct 7 14:27:22 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: mclr at Fri Oct 7 14:27:22 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCLR with 2000 MB of memory + at 14:27:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Ordinary integral handling + OrdInt status: non-squared + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 36 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 18 + Number of active orbitals 6 + Number of secondary orbitals 12 + Spin quantum number 0.0 + State symmetry 1 + Number of roots 1 + States considered 1 + Weights 1.000 + + Symmetry species 1 2 3 4 5 6 7 8 + Skiped sym. species 0 0 0 0 0 0 0 0 + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 6 4 5 3 0 0 0 0 + Active orbitals 0 0 0 0 2 1 2 1 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 0 0 0 2 1 2 1 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 9 6 9 6 2 1 2 1 + Number of Orbitals 9 6 9 6 2 1 2 1 + Number of configurations 52 40 43 40 0 0 0 0 + Number of combinations 62 48 52 48 0 0 0 0 + Natural orbitals are used in the last CI + RASSCF state energy = -227.9974776421 + Size of explicit Hamiltonian is PCG: 100 + Convergence threshold= 0.00010000 + Max number of iterations in PCG: 200 + + + Perturbation specifications: + ----------------------------- + + Number of perturbations in each symmetry 6 7 7 6 5 2 4 2 + Type of perturbation: Hessian + + Perturbations: + -------------- + + ------------------------------------- + No. Symmetry Center Direction + ------------------------------------- + 1 ag C1 x + 2 ag C1 y + 3 ag C2 y + 4 ag H1 x + 5 ag H1 y + 6 ag H2 y + 7 b3u C1 x + 8 b3u C1 y + 9 b3u C2 x + 10 b3u H1 x + 11 b3u H1 y + 12 b3u H2 x + 13 b3u MLTPL 1 X + 14 b2u C1 x + 15 b2u C1 y + 16 b2u C2 y + 17 b2u H1 x + 18 b2u H1 y + 19 b2u H2 y + 20 b2u MLTPL 1 Y + 21 b1g C1 x + 22 b1g C1 y + 23 b1g C2 x + 24 b1g H1 x + 25 b1g H1 y + 26 b1g H2 x + 27 b1u C1 z + 28 b1u C2 z + 29 b1u H1 z + 30 b1u H2 z + 31 b1u MLTPL 1 Z + 32 b2g C1 z + 33 b2g H1 z + 34 b3g C1 z + 35 b3g C2 z + 36 b3g H1 z + 37 b3g H2 z + 38 au C1 z + 39 au H1 z + ------------------------------------- + + + Linear response function is computed for root no. = 1 + + Process perturbation number 1 + Perturbation no: 1 converged in 4 steps. + + Process perturbation number 2 + Perturbation no: 2 converged in 5 steps. + + Process perturbation number 3 + Perturbation no: 3 converged in 4 steps. + + Process perturbation number 4 + Perturbation no: 4 converged in 4 steps. + + Process perturbation number 5 + Perturbation no: 5 converged in 4 steps. + + Process perturbation number 6 + Perturbation no: 6 converged in 4 steps. + + Process perturbation number 7 + Perturbation no: 7 converged in 4 steps. + + Process perturbation number 8 + Perturbation no: 8 converged in 4 steps. + + Process perturbation number 9 + Perturbation no: 9 converged in 4 steps. + + Process perturbation number 10 + Perturbation no: 10 converged in 4 steps. + + Process perturbation number 11 + Perturbation no: 11 converged in 4 steps. + + Process perturbation number 12 + Perturbation no: 12 converged in 4 steps. + + Process perturbation number 13 + Perturbation no: 13 converged in 5 steps. + + Process perturbation number 14 + Perturbation no: 14 converged in 5 steps. + + Process perturbation number 15 + Perturbation no: 15 converged in 4 steps. + + Process perturbation number 16 + Perturbation no: 16 converged in 5 steps. + + Process perturbation number 17 + Perturbation no: 17 converged in 5 steps. + + Process perturbation number 18 + Perturbation no: 18 converged in 4 steps. + + Process perturbation number 19 + Perturbation no: 19 converged in 5 steps. + + Process perturbation number 20 + Perturbation no: 20 converged in 6 steps. + + Process perturbation number 21 + Perturbation no: 21 converged in 4 steps. + + Process perturbation number 22 + Perturbation no: 22 converged in 4 steps. + + Process perturbation number 23 + Perturbation no: 23 converged in 4 steps. + + Process perturbation number 24 + Perturbation no: 24 converged in 4 steps. + + Process perturbation number 25 + Perturbation no: 25 converged in 4 steps. + + Process perturbation number 26 + Perturbation no: 26 converged in 4 steps. + + Process perturbation number 27 + Perturbation no: 27 converged in 7 steps. + + Process perturbation number 28 + Perturbation no: 28 converged in 7 steps. + + Process perturbation number 29 + Perturbation no: 29 converged in 6 steps. + + Process perturbation number 30 + Perturbation no: 30 converged in 6 steps. + + Process perturbation number 31 + Perturbation no: 31 converged in 7 steps. + + Process perturbation number 32 + Perturbation no: 32 converged in 6 steps. + + Process perturbation number 33 + Perturbation no: 33 converged in 5 steps. + + Process perturbation number 34 + Perturbation no: 34 converged in 6 steps. + + Process perturbation number 35 + Perturbation no: 35 converged in 6 steps. + + Process perturbation number 36 + Perturbation no: 36 converged in 5 steps. + + Process perturbation number 37 + Perturbation no: 37 converged in 5 steps. + + Process perturbation number 38 + Perturbation no: 38 converged in 6 steps. + + Process perturbation number 39 + Perturbation no: 39 converged in 5 steps. + + + *********************************** + * * + * Harmonic frequencies in cm-1 * + * Intensities in km/mole * + * * + * No correction due to curvlinear * + * representations has been done * + * * + *********************************** + + + Symmetry ag + ============== + + 1 2 3 4 5 6 + + Freq. 677.73 1092.94 1342.74 1828.24 3724.14 3745.67 + + C1 x 0.22493 0.23591 -0.02990 0.06905 -0.02017 -0.03303 + C1 y -0.02661 0.13620 0.05467 -0.25405 -0.01530 -0.01907 + C2 y 0.36298 -0.27241 0.00289 -0.13446 -0.05040 0.03803 + H1 x 0.06838 0.26334 -0.24517 -0.26558 0.24774 0.35236 + H1 y 0.24742 0.15204 0.43125 0.29613 0.14490 0.20344 + H2 y 0.36585 -0.30407 0.00660 -0.16388 0.57570 -0.40565 + + + + Symmetry b3u + ============== + + 1 2 3 4 5 6 + + Freq. 0.07 1107.41 1178.02 1365.05 1731.87 3736.72 + + Intensity: 0.913E-08 0.254E-09 0.373E+00 0.602E-07 0.336E+01 0.363E+01 + + C1 x 0.28868 -0.15528 -0.07019 0.01458 0.02924 -0.03827 + C1 y 0.00000 0.26901 -0.09258 -0.02527 0.09797 -0.02462 + C2 x 0.28867 0.31058 0.09021 -0.02917 -0.14047 0.00438 + H1 x 0.28868 -0.13247 0.02930 -0.20361 0.21675 0.43065 + H1 y 0.00000 0.22950 -0.29409 0.35265 -0.18818 0.24992 + H2 x 0.28867 0.26484 0.53868 0.40720 0.54274 -0.00222 + + + + Symmetry b2u + ============== + + 1 2 3 4 5 6 + + Freq. 0.09 1142.97 1178.02 1731.86 3714.58 3736.68 + + Intensity: 0.284E-08 0.125E-08 0.373E+00 0.336E+01 0.496E-05 0.363E+01 + + C1 x 0.00000 0.24642 -0.09259 0.09798 -0.03040 -0.02467 + C1 y 0.28868 0.14228 0.03673 -0.08390 -0.01756 -0.00986 + C2 y 0.28867 -0.28456 -0.12363 0.08581 0.03522 -0.05243 + H1 x 0.00000 0.25351 -0.29409 -0.18819 0.35189 0.25041 + H1 y 0.28868 0.14639 0.36889 0.43407 0.20317 0.14235 + H2 y 0.28867 -0.29275 -0.14048 0.10811 -0.40753 0.57437 + + + + Symmetry b1g + ============== + + 1 2 3 4 5 6 + + Freq. 1.72 677.73 1342.76 1581.73 1828.25 3724.19 + + C1 x -0.10040 0.23312 0.02015 0.03002 -0.17432 -0.03868 + C1 y 0.17390 0.22494 -0.02989 -0.05199 0.06904 -0.02022 + C2 x 0.20080 -0.15648 0.07194 -0.06003 -0.29392 -0.00366 + H1 x -0.17773 0.32638 0.14816 -0.20190 -0.01055 0.43182 + H1 y 0.30783 0.06838 -0.24519 0.34970 -0.26557 0.24823 + H2 x 0.35545 0.20792 0.57279 0.40383 0.44948 0.00187 + + + + Symmetry b1u + ============== + + 1 2 3 4 + + Freq. 0.13 432.52 731.34 1040.30 + + Intensity: 0.115E-08 0.117E-07 0.192E+02 0.987E-07 + + C1 z 0.28867 -0.13257 -0.03417 0.04629 + C2 z 0.20413 0.18749 -0.02415 -0.06546 + H1 z 0.40824 -0.36269 0.57534 -0.40292 + H2 z 0.20413 0.36263 0.28765 0.40299 + + + + Symmetry b2g + ============== + + 1 2 + + Freq. 1.62 916.37 + + C1 z 0.24594 -0.07352 + H1 z 0.43533 0.49456 + + + + Symmetry b3g + ============== + + 1 2 3 4 + + Freq. 2.56 734.41 916.41 1070.79 + + C1 z -0.14199 0.25871 0.04245 -0.04163 + C2 z 0.20081 0.18293 -0.06002 -0.02945 + H1 z -0.35545 0.44663 -0.40391 0.57428 + H2 z 0.35544 0.22331 0.40376 0.28723 + + + + Symmetry au + ============== + + 1 2 + + Freq. 432.51 1040.27 + + C1 z 0.22962 -0.08018 + H1 z 0.44416 0.49353 + + + + ********************* + * * + * THERMOCHEMISTRY * + * * + ********************* + + Mass-centered Coordinates (Angstrom): + *********************************************************** + Label N X Y Z Mass + ----------------------------------------------------------- + C1 6 0.000000 -0.702573 -1.216891 12.00000 + C2 6 0.000000 1.405140 0.000000 12.00000 + H1 1 0.000000 -1.243715 -2.154180 1.00782 + H2 1 0.000000 2.487435 0.000000 1.00782 + C1 6 0.000000 -0.702573 1.216891 12.00000 + H1 1 0.000000 -1.243715 2.154180 1.00782 + C1 6 0.000000 0.702573 -1.216891 12.00000 + C2 6 0.000000 -1.405140 0.000000 12.00000 + H1 1 0.000000 1.243715 -2.154180 1.00782 + H2 1 0.000000 -2.487435 0.000000 1.00782 + C1 6 0.000000 0.702573 1.216891 12.00000 + H1 1 0.000000 1.243715 2.154180 1.00782 + ----------------------------------------------------------- + Molecular mass: 78.046950 + Rotational Constants (cm-1): 0.0939 0.1878 0.1878 + Rotational Constants (GHz) : 2.8143 5.6287 5.6287 + Rotational temperatures (K): 0.1351 0.2701 0.2701 + Rotational Symmetry factor: 1 + Vibrational temperature (K): + 975.10 1572.49 1931.90 2630.43 5358.21 + 5389.18 1593.31 1694.91 1964.01 2491.78 + 5376.30 1644.48 1694.91 2491.77 5344.45 + 5376.24 975.10 1931.93 2275.75 2630.44 + 5358.27 622.29 1052.24 1496.76 1318.46 + 1056.65 1318.50 1540.63 622.28 1496.71 + Number of trans. and rot. degrees of freedom: 6 + ZPVE 70.770 kcal/mol 0.112779 au. + + ***************************************************** + Temperature = 0.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.100000D+01 0.000 + Rotational 0.100000D+01 2.981 + Vibrational 0.100000D+01 0.000 + TOTAL 0.100000D+01 2.981 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.000 kcal/mol 0.000000 au. + Rotational 0.000 kcal/mol 0.000000 au. + Vibrational 70.770 kcal/mol 0.112779 au. + TOTAL 70.770 kcal/mol 0.112779 au. + + Thermal contributions to + ENTHALPY 70.770 kcal/mol 0.112779 au. + GIBBS FREE ENERGY 70.770 kcal/mol 0.112779 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 100.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.409768D+28 33.552 + Rotational 0.178535D+05 22.436 + Vibrational 0.218078-154 0.061 + TOTAL 0.159541-122 56.049 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.298 kcal/mol 0.000475 au. + Rotational 0.298 kcal/mol 0.000475 au. + Vibrational 70.775 kcal/mol 0.112787 au. + TOTAL 71.371 kcal/mol 0.113737 au. + + Thermal contributions to + ENTHALPY 71.570 kcal/mol 0.114054 au. + GIBBS FREE ENERGY 65.965 kcal/mol 0.105122 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 273.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.184834D+29 38.542 + Rotational 0.805318D+05 25.429 + Vibrational 0.318197D-56 2.966 + TOTAL 0.473636D-23 66.937 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.814 kcal/mol 0.001297 au. + Rotational 0.814 kcal/mol 0.001297 au. + Vibrational 71.385 kcal/mol 0.113759 au. + TOTAL 73.012 kcal/mol 0.116352 au. + + Thermal contributions to + ENTHALPY 73.555 kcal/mol 0.117217 au. + GIBBS FREE ENERGY 55.281 kcal/mol 0.088096 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 298.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.210796D+29 38.977 + Rotational 0.918433D+05 25.690 + Vibrational 0.201302D-51 3.750 + TOTAL 0.389724D-18 68.417 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.888 kcal/mol 0.001416 au. + Rotational 0.888 kcal/mol 0.001416 au. + Vibrational 71.609 kcal/mol 0.114116 au. + TOTAL 73.385 kcal/mol 0.116947 au. + + Thermal contributions to + ENTHALPY 73.978 kcal/mol 0.117891 au. + GIBBS FREE ENERGY 53.589 kcal/mol 0.085400 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 323.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.237871D+29 39.377 + Rotational 0.103640D+06 25.931 + Vibrational 0.237500D-47 4.605 + TOTAL 0.585508D-14 69.913 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.963 kcal/mol 0.001534 au. + Rotational 0.963 kcal/mol 0.001534 au. + Vibrational 71.874 kcal/mol 0.114539 au. + TOTAL 73.800 kcal/mol 0.117608 au. + + Thermal contributions to + ENTHALPY 74.442 kcal/mol 0.118631 au. + GIBBS FREE ENERGY 51.860 kcal/mol 0.082644 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 373.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.295190D+29 40.092 + Rotational 0.128613D+06 26.360 + Vibrational 0.834880D-41 6.490 + TOTAL 0.316965D-07 72.942 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 1.112 kcal/mol 0.001772 au. + Rotational 1.112 kcal/mol 0.001772 au. + Vibrational 72.531 kcal/mol 0.115586 au. + TOTAL 74.755 kcal/mol 0.119129 au. + + Thermal contributions to + ENTHALPY 75.496 kcal/mol 0.120311 au. + GIBBS FREE ENERGY 48.289 kcal/mol 0.076953 au. + ----------------------------------------------------- + + + ************************************ + * * + * Polarizabilities * + * * + ************************************ + + + + 40.48950866 + 0.00000000 40.48950551 + 0.00000000 0.00000000 6.09931478 + + + Isotopic shifts: + ---------------- + + + + + **************************************** + * * + * Isotope shifted frequencies in cm-1 * + * * + **************************************** + + + Single substitutions: + ----------------------- + + Masses: + ======= + 11 12 12 12 12 12 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.09 0.14 1.63 1.73 2.56 + + + 7 8 9 10 11 12 + + Freq. 432.51 437.21 679.07 684.95 731.50 739.42 + + + 13 14 15 16 17 18 + + Freq. 916.40 919.21 1040.29 1044.01 1071.84 1098.79 + + + 19 20 21 22 23 24 + + Freq. 1114.35 1150.20 1180.97 1185.23 1342.76 1345.71 + + + 25 26 27 28 29 30 + + Freq. 1365.70 1583.93 1735.40 1740.02 1832.45 1849.49 + + + 31 32 33 34 35 36 + + Freq. 3715.79 3724.18 3727.28 3736.72 3740.94 3751.82 + + + Masses: + ======= + 13 12 12 12 12 12 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.09 0.13 1.61 1.71 2.55 + + + 7 8 9 10 11 12 + + Freq. 428.10 432.51 670.52 676.39 729.21 731.88 + + + 13 14 15 16 17 18 + + Freq. 913.91 916.40 1037.11 1040.29 1070.12 1085.16 + + + 19 20 21 22 23 24 + + Freq. 1099.97 1136.34 1174.35 1175.58 1339.87 1342.75 + + + 25 26 27 28 29 30 + + Freq. 1364.59 1579.38 1722.33 1728.71 1813.58 1824.96 + + + 31 32 33 34 35 36 + + Freq. 3710.53 3720.18 3724.13 3733.49 3736.66 3744.42 + + + Masses: + ======= + 14 12 12 12 12 12 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.08 0.13 1.59 1.70 2.54 + + + 7 8 9 10 11 12 + + Freq. 424.04 432.51 663.48 675.08 725.25 731.70 + + + 13 14 15 16 17 18 + + Freq. 911.79 916.40 1034.49 1040.29 1069.66 1076.13 + + + 19 20 21 22 23 24 + + Freq. 1092.34 1131.48 1172.38 1173.60 1337.18 1342.74 + + + 25 26 27 28 29 30 + + Freq. 1364.24 1576.94 1712.39 1725.93 1803.88 1822.38 + + + 31 32 33 34 35 36 + + Freq. 3703.16 3718.55 3724.11 3732.27 3736.63 3744.04 + + + Masses: + ======= + 12 12 12 12 11 12 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.09 0.14 1.62 1.73 2.59 + + + 7 8 9 10 11 12 + + Freq. 432.51 437.22 679.08 684.95 731.50 739.42 + + + 13 14 15 16 17 18 + + Freq. 916.37 919.24 1040.27 1044.04 1071.84 1098.79 + + + 19 20 21 22 23 24 + + Freq. 1114.35 1150.20 1180.97 1185.23 1342.75 1345.72 + + + 25 26 27 28 29 30 + + Freq. 1365.70 1583.93 1735.39 1740.03 1832.45 1849.50 + + + 31 32 33 34 35 36 + + Freq. 3715.79 3724.21 3727.27 3736.75 3740.92 3751.79 + + + Masses: + ======= + 12 12 12 12 13 12 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.09 0.13 1.62 1.71 2.53 + + + 7 8 9 10 11 12 + + Freq. 428.11 432.51 670.52 676.39 729.21 731.88 + + + 13 14 15 16 17 18 + + Freq. 913.94 916.37 1037.14 1040.27 1070.12 1085.16 + + + 19 20 21 22 23 24 + + Freq. 1099.97 1136.34 1174.35 1175.58 1339.88 1342.74 + + + 25 26 27 28 29 30 + + Freq. 1364.59 1579.38 1722.34 1728.70 1813.59 1824.95 + + + 31 32 33 34 35 36 + + Freq. 3710.50 3720.15 3724.17 3733.47 3736.69 3744.42 + + + Masses: + ======= + 12 12 12 12 14 12 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.08 0.13 1.62 1.70 2.50 + + + 7 8 9 10 11 12 + + Freq. 424.05 432.51 663.48 675.08 725.25 731.70 + + + 13 14 15 16 17 18 + + Freq. 911.82 916.37 1034.51 1040.27 1069.66 1076.13 + + + 19 20 21 22 23 24 + + Freq. 1092.34 1131.48 1172.38 1173.60 1337.19 1342.73 + + + 25 26 27 28 29 30 + + Freq. 1364.24 1576.95 1712.39 1725.93 1803.89 1822.37 + + + 31 32 33 34 35 36 + + Freq. 3703.11 3718.54 3724.15 3732.26 3736.66 3744.04 + + + Masses: + ======= + 12 12 12 12 12 12 2 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.09 0.13 1.58 1.69 2.54 + + + 7 8 9 10 11 12 + + Freq. 413.80 432.51 654.94 670.13 674.57 734.08 + + + 13 14 15 16 17 18 + + Freq. 833.41 916.40 979.62 991.11 1040.29 1061.92 + + + 19 20 21 22 23 24 + + Freq. 1082.06 1111.10 1135.39 1173.09 1240.23 1342.73 + + + 25 26 27 28 29 30 + + Freq. 1357.49 1543.48 1692.99 1725.32 1819.10 1822.00 + + + 31 32 33 34 35 36 + + Freq. 2762.27 3717.02 3724.15 3730.48 3736.68 3743.41 + + + Masses: + ======= + 12 12 12 12 12 12 3 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.08 0.13 1.54 1.66 2.52 + + + 7 8 9 10 11 12 + + Freq. 393.97 432.51 600.65 662.21 668.71 734.08 + + + 13 14 15 16 17 18 + + Freq. 814.09 839.42 916.40 985.21 1040.29 1061.52 + + + 19 20 21 22 23 24 + + Freq. 1066.94 1110.19 1129.54 1170.40 1230.97 1342.71 + + + 25 26 27 28 29 30 + + Freq. 1357.31 1536.71 1687.58 1715.52 1814.31 1818.04 + + + 31 32 33 34 35 36 + + Freq. 2372.19 3717.01 3724.15 3730.47 3736.68 3743.41 + + + Masses: + ======= + 12 12 12 12 12 12 1 1 1 1 2 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.09 0.13 1.62 1.69 2.47 + + + 7 8 9 10 11 12 + + Freq. 413.80 432.51 654.95 670.13 674.57 734.08 + + + 13 14 15 16 17 18 + + Freq. 833.43 916.37 979.63 991.11 1040.27 1061.92 + + + 19 20 21 22 23 24 + + Freq. 1082.06 1111.10 1135.39 1173.09 1240.23 1342.72 + + + 25 26 27 28 29 30 + + Freq. 1357.49 1543.47 1692.99 1725.31 1819.11 1821.99 + + + 31 32 33 34 35 36 + + Freq. 2762.22 3717.02 3724.18 3730.48 3736.71 3743.42 + + + Masses: + ======= + 12 12 12 12 12 12 1 1 1 1 3 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.08 0.13 1.62 1.66 2.40 + + + 7 8 9 10 11 12 + + Freq. 393.98 432.51 600.66 662.21 668.72 734.08 + + + 13 14 15 16 17 18 + + Freq. 814.10 839.43 916.37 985.21 1040.27 1061.53 + + + 19 20 21 22 23 24 + + Freq. 1066.93 1110.18 1129.54 1170.40 1230.98 1342.69 + + + 25 26 27 28 29 30 + + Freq. 1357.31 1536.70 1687.59 1715.52 1814.30 1818.05 + + + 31 32 33 34 35 36 + + Freq. 2372.15 3717.02 3724.18 3730.46 3736.71 3743.41 + + + + Full substitutions: + ----------------------- + + Masses: + ======= + 12 12 12 12 12 12 2 2 2 2 2 2 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.06 0.08 0.13 1.47 1.56 2.33 + + + 7 8 9 10 11 12 + + Freq. 383.62 383.63 536.98 647.24 647.24 659.00 + + + 13 14 15 16 17 18 + + Freq. 712.47 712.49 829.67 829.69 844.15 927.45 + + + 19 20 21 22 23 24 + + Freq. 927.46 940.71 984.82 984.83 1040.98 1095.12 + + + 25 26 27 28 29 30 + + Freq. 1136.74 1229.78 1540.64 1540.64 1766.86 1766.87 + + + 31 32 33 34 35 36 + + Freq. 2742.49 2753.01 2753.04 2771.17 2771.20 2781.93 + + + Masses: + ======= + 12 12 12 12 12 12 3 3 3 3 3 3 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.06 0.08 0.13 1.36 1.44 2.15 + + + 7 8 9 10 11 12 + + Freq. 343.54 343.55 454.22 564.23 614.21 614.22 + + + 13 14 15 16 17 18 + + Freq. 630.15 630.17 757.07 757.09 774.15 783.45 + + + 19 20 21 22 23 24 + + Freq. 783.46 805.68 824.55 824.56 990.16 1046.38 + + + 25 26 27 28 29 30 + + Freq. 1087.69 1128.77 1466.71 1466.71 1730.58 1730.59 + + + 31 32 33 34 35 36 + + Freq. 2345.45 2362.25 2362.28 2381.87 2381.89 2389.96 + + + Masses: + ======= + 11 11 11 11 11 11 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.07 0.09 0.14 1.68 1.78 2.64 + + + 7 8 9 10 11 12 + + Freq. 446.67 446.68 704.73 704.73 733.88 762.59 + + + 13 14 15 16 17 18 + + Freq. 924.90 924.94 1051.53 1051.56 1076.52 1136.09 + + + 19 20 21 22 23 24 + + Freq. 1152.51 1188.79 1200.95 1200.96 1351.12 1351.14 + + + 25 26 27 28 29 30 + + Freq. 1369.25 1596.45 1772.30 1772.31 1896.96 1896.97 + + + 31 32 33 34 35 36 + + Freq. 3728.29 3738.27 3738.32 3752.00 3752.04 3761.68 + + + Masses: + ======= + 13 13 13 13 13 13 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.06 0.08 0.13 1.57 1.66 2.48 + + + 7 8 9 10 11 12 + + Freq. 419.32 419.33 653.23 653.24 708.38 729.15 + + + 13 14 15 16 17 18 + + Freq. 908.98 909.01 1030.75 1030.78 1053.76 1065.90 + + + 19 20 21 22 23 24 + + Freq. 1066.46 1101.44 1154.72 1154.72 1333.39 1333.41 + + + 25 26 27 28 29 30 + + Freq. 1362.39 1568.96 1698.12 1698.13 1768.40 1768.42 + + + 31 32 33 34 35 36 + + Freq. 3702.95 3712.13 3712.17 3723.65 3723.69 3732.04 + + + Masses: + ======= + 14 14 14 14 14 14 1 1 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.06 0.08 0.13 1.52 1.61 2.40 + + + 7 8 9 10 11 12 + + Freq. 407.24 407.25 631.26 631.27 684.75 727.28 + + + 13 14 15 16 17 18 + + Freq. 902.62 902.65 1018.59 1022.74 1022.77 1028.50 + + + 19 20 21 22 23 24 + + Freq. 1063.13 1064.21 1131.69 1131.69 1323.04 1323.05 + + + 25 26 27 28 29 30 + + Freq. 1360.60 1557.98 1670.33 1670.34 1717.29 1717.30 + + + 31 32 33 34 35 36 + + Freq. 3693.13 3701.97 3702.01 3712.62 3712.66 3720.51 + + + + The response parameters are written to the file RESP. +--- Stop Module: mclr at Fri Oct 7 14:27:29 2016 /rc=0 --- +--- Module mclr spent 7 seconds +--- Module auto spent 7 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:27:29 2016 /rc=0 --- +--- Module auto spent 7 seconds diff --git a/test/examples/test016.input.out b/test/examples/test016.input.out new file mode 100644 index 0000000000000000000000000000000000000000..bed279fdce1c266e161facdf875eb94e6874d3af --- /dev/null +++ b/test/examples/test016.input.out @@ -0,0 +1,643 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test016.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test016.input.6493 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:27:30 2016 + +++ --------- Input file --------- + + &VIBROT &END + RoVibrational spectrum + Title + H2 1Sg+ + Atoms + 0 H 0 H + Potential + 0.800 -1.01861680 + 1.000 -1.12334182 + 1.100 -1.14893328 + 1.200 -1.16386650 + 1.300 -1.17132170 + 1.400 -1.17348513 + 1.500 -1.17189290 + 1.600 -1.16764454 + 1.700 -1.16153973 + 1.800 -1.15416786 + 1.900 -1.14596802 + 2.000 -1.13727000 + 2.100 -1.12832304 + 2.200 -1.11931621 + 2.400 -1.10166363 + 2.800 -1.07005364 + 3.200 -1.04530454 + 3.600 -1.02767731 + 4.000 -1.01612682 + 5.000 -1.00367427 + 6.000 -1.00077274 + 10.00 -0.99997057 + Grid + 450 + Range + 0.4 5.0 + Vibrations + 3 + Rotations + 0 3 + Orbital + 0 + >>COPY $Project.VibWvs $Project.VibWvs_GS + &VIBROT &END + RoVibrational spectrum + Title + H2 1Pu + Atoms + 0 H 0 H + Potential + 0.800 -0.42551985 + 1.000 -0.57191384 + 1.100 -0.61602598 + 1.200 -0.64805116 + 1.300 -0.67126306 + 1.400 -0.68794049 + 1.500 -0.69970706 + 1.600 -0.70774314 + 1.700 -0.71292179 + 1.800 -0.71589877 + 1.900 -0.71717290 + 2.000 -0.71712800 + 2.100 -0.71606216 + 2.200 -0.71420874 + 2.400 -0.70883728 + 2.800 -0.69461676 + 3.200 -0.67921291 + 3.600 -0.66464735 + 4.000 -0.65175468 + 5.000 -0.62788932 + 6.000 -0.61403297 + 10.00 -0.59852060 + Grid + 450 + Range + 0.4 5.0 + Vibrations + 3 + Rotations + 1 4 + Orbital + 1 + >>COPY $Project.VibWvs $Project.VibWvs_XS + >>LINK $Project.VibWvs_GS VIBWVS1 + >>LINK $Project.VibWvs_XS VIBWVS2 + &VIBROT &END + Transition moments + Observable + Dipole Moment + 0.800 0.57938359 + 1.000 0.62852037 + 1.100 0.65216622 + 1.200 0.67506184 + 1.300 0.69709869 + 1.400 0.71821433 + 1.500 0.73833904 + 1.600 0.75741713 + 1.700 0.77538706 + 1.800 0.79219774 + 1.900 0.80778988 + 2.000 0.82211035 + 2.100 0.83510594 + 2.200 0.84672733 + 2.400 0.86565481 + 2.800 0.88532063 + 3.200 0.88056207 + 3.600 0.85474708 + 4.000 0.81515210 + 5.000 0.70549066 + 6.000 0.62103112 + 10.00 0.46501146 + +-- ---------------------------------- + +--- Start Module: vibrot at Fri Oct 7 14:27:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module VibRot with 2000 MB of memory + at 14:27:30 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Vibration-Rotation spectrum for the HH molecule. + H2 1Sg+ + + + Rotational quantum number range 0 3 + Electronic angular momentum 0 + Vibrational quantum number range 0 2 + Mass of atom 1 H 0.183715D+04 au + Mass of atom 1 H 0.183715D+04 au + Reduced mass 0.918576D+03 au + + Statistics for numerical integration + Number of steps 449 + Step length 0.005638 + Radial integration range 0.400000 5.000000 au + logarithmic range -0.916291 1.609438 + + Spectroscopic constants will be computed + Matrix elements of operators will not be computed + + Potential read from input + R(au) E(au) + 0.800000 -1.018617 + 1.000000 -1.123342 + 1.100000 -1.148933 + 1.200000 -1.163866 + 1.300000 -1.171322 + 1.400000 -1.173485 + 1.500000 -1.171893 + 1.600000 -1.167645 + 1.700000 -1.161540 + 1.800000 -1.154168 + 1.900000 -1.145968 + 2.000000 -1.137270 + 2.100000 -1.128323 + 2.200000 -1.119316 + 2.400000 -1.101664 + 2.800000 -1.070054 + 3.200000 -1.045305 + 3.600000 -1.027677 + 4.000000 -1.016127 + 5.000000 -1.003674 + 6.000000 -1.000773 + 10.000000 -0.999971 + Generating plot file:VIBPLT0 + + Scaling parameter for potential: 1.000000 + + extremum points + R(au) Value + Min point 1.402108 -1.173486 + Extrapolated value at infinity -0.999941 + + + Eigenstates + + Vib. q.n. Rot. q.n. Energy + 1 0 0.009928 + 2 0 0.028886 + 3 0 0.046777 + 1 1 0.010467 + 2 1 0.029398 + 3 1 0.047262 + 1 2 0.011540 + 2 2 0.030417 + 3 2 0.048227 + 1 3 0.013138 + 2 3 0.031934 + 3 3 0.049664 + + Rotational constants for vibrational quantum number 0 + B=0.592545E+02 cm-1 D=0.446806E-01 cm-1 + Observed and computed term values (cm-1) + 1 0.118333E+03 0.118330E+03 0.284958E-02 + 2 0.353917E+03 0.353918E+03 -0.158310E-02 + 3 0.704620E+03 0.704619E+03 0.316620E-03 + + Rotational constants for vibrational quantum number 1 + B=0.562605E+02 cm-1 D=0.428924E-01 cm-1 + Observed and computed term values (cm-1) + 1 0.112352E+03 0.112349E+03 0.267762E-02 + 2 0.336017E+03 0.336019E+03 -0.148757E-02 + 3 0.668950E+03 0.668949E+03 0.297513E-03 + + Rotational constants for vibrational quantum number 2 + B=0.532882E+02 cm-1 D=0.409298E-01 cm-1 + Observed and computed term values (cm-1) + 1 0.106415E+03 0.106413E+03 0.247222E-02 + 2 0.318254E+03 0.318256E+03 -0.137345E-02 + 3 0.633565E+03 0.633565E+03 0.274691E-03 + + Rotational constants B(nv) and D(nv) in cm-1 + 1 0.592545E+02 0.446806E-01 + 2 0.562605E+02 0.428924E-01 + 3 0.532882E+02 0.409298E-01 + + Spectroscopic constants De=0.456474E-01 cm-1 Betae=-.187541E-02 cm-1 + Observed and computed D values + 0 0.446806E-01 0.447097E-01 -0.290806E-04 + 1 0.428924E-01 0.428343E-01 0.581612E-04 + 2 0.409298E-01 0.409589E-01 -0.290806E-04 + + Spectroscopic constants Be,Alphae and Gammae + Be=0.607596E+02 cm-1 Alphae=0.301566E+01 cm-1 Gammae=0.108447E-01 + Observed and computed B values + 0 0.592545E+02 0.592545E+02 -0.568434E-13 + 1 0.562605E+02 0.562605E+02 0.120792E-12 + 2 0.532882E+02 0.532882E+02 0.710543E-14 + + Vibrational constants we =0.442749E+04 cm-1 + wexe=-.142436E+03 cm-1 + weye=0.562846E+01 cm-1 + Observed and computed band origins + 0 0.217884E+04 0.217884E+04 -0.207365E-09 + 1 0.633976E+04 0.633976E+04 -0.930413E-09 + 2 0.102665E+05 0.102665E+05 -0.218643E-08 + + + Spectroscopic constants for H H + + + Range of J-values used in fit 0 3 + Range of v-values used in fit 0 2 + + + + Re(a) 0.7420 + De(ev) 4.7222 + D0(ev) 4.4520 + we(cm-1) 0.442749E+04 + wexe(cm-1) -.142436E+03 + weye(cm-1) 0.562846E+01 + Be(cm-1) 0.607596E+02 + Alphae(cm-1) 0.301566E+01 + Gammae(cm-1) 0.108447E-01 + Dele(cm-1) 0.456474E-01 + Betae(cm-1) -.187541E-02 + + + Max deviation in term values is 0.81E-02 cm(-1) + + + Term values(observed and computed) in cm(-1) + + J-value 0 1 2 3 + + v-value + 0 2178.84 2178.84 2297.17 2297.17 2532.76 2532.76 2883.46 2883.46 + 1 6339.76 6339.76 6452.11 6452.11 6675.77 6675.78 7008.71 7008.71 + 2 10266.45 10266.45 10372.87 10372.87 10584.71 10584.71 10900.02 10900.01 + + + observed G-values in cm(-1) + + v G(v) deltaG(v+1/2) + 0 2178.84 + 4160.91 + 1 6339.76 + 3926.70 + 2 10266.45 +--- Stop Module: vibrot at Fri Oct 7 14:27:30 2016 /rc=0 --- +--- Start Module: vibrot at Fri Oct 7 14:27:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module VibRot with 2000 MB of memory + at 14:27:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Vibration-Rotation spectrum for the HH molecule. + H2 1Pu + + + Rotational quantum number range 1 4 + Electronic angular momentum 1 + Vibrational quantum number range 0 2 + Mass of atom 1 H 0.183715D+04 au + Mass of atom 1 H 0.183715D+04 au + Reduced mass 0.918576D+03 au + + Statistics for numerical integration + Number of steps 449 + Step length 0.005638 + Radial integration range 0.400000 5.000000 au + logarithmic range -0.916291 1.609438 + + Spectroscopic constants will be computed + Matrix elements of operators will not be computed + + Potential read from input + R(au) E(au) + 0.800000 -0.425520 + 1.000000 -0.571914 + 1.100000 -0.616026 + 1.200000 -0.648051 + 1.300000 -0.671263 + 1.400000 -0.687940 + 1.500000 -0.699707 + 1.600000 -0.707743 + 1.700000 -0.712922 + 1.800000 -0.715899 + 1.900000 -0.717173 + 2.000000 -0.717128 + 2.100000 -0.716062 + 2.200000 -0.714209 + 2.400000 -0.708837 + 2.800000 -0.694617 + 3.200000 -0.679213 + 3.600000 -0.664647 + 4.000000 -0.651755 + 5.000000 -0.627889 + 6.000000 -0.614033 + 10.000000 -0.598521 + Generating plot file:VIBPLT0 + + Scaling parameter for potential: 1.000000 + + extremum points + R(au) Value + Min point 1.945079 -0.717296 + Extrapolated value at infinity -0.596055 + + + Eigenstates + + Vib. q.n. Rot. q.n. Energy + 1 1 0.005725 + 2 1 0.016393 + 3 1 0.026476 + 1 2 0.006284 + 2 2 0.016924 + 3 2 0.026981 + 1 3 0.007117 + 2 3 0.017715 + 3 3 0.027732 + 1 4 0.008217 + 2 4 0.018761 + 3 4 0.028724 + + Rotational constants for vibrational quantum number 0 + B=0.307419E+02 cm-1 D=0.196323E-01 cm-1 + Observed and computed term values (cm-1) + 2 0.122657E+03 0.122653E+03 0.376424E-02 + 3 0.305453E+03 0.305455E+03 -0.263497E-02 + 4 0.546993E+03 0.546992E+03 0.627373E-03 + + Rotational constants for vibrational quantum number 1 + B=0.292123E+02 cm-1 D=0.188564E-01 cm-1 + Observed and computed term values (cm-1) + 2 0.116551E+03 0.116547E+03 0.365653E-02 + 3 0.290235E+03 0.290237E+03 -0.255957E-02 + 4 0.519712E+03 0.519712E+03 0.609422E-03 + + Rotational constants for vibrational quantum number 2 + B=0.277355E+02 cm-1 D=0.181245E-01 cm-1 + Observed and computed term values (cm-1) + 2 0.110656E+03 0.110652E+03 0.354086E-02 + 3 0.275540E+03 0.275542E+03 -0.247861E-02 + 4 0.493367E+03 0.493367E+03 0.590144E-03 + + Rotational constants B(nv) and D(nv) in cm-1 + 1 0.307419E+02 0.196323E-01 + 2 0.292123E+02 0.188564E-01 + 3 0.277355E+02 0.181245E-01 + + Spectroscopic constants De=0.200019E-01 cm-1 Betae=-.753882E-03 cm-1 + Observed and computed D values + 0 0.196323E-01 0.196250E-01 0.733284E-05 + 1 0.188564E-01 0.188711E-01 -0.146657E-04 + 2 0.181245E-01 0.181172E-01 0.733284E-05 + + Spectroscopic constants Be,Alphae and Gammae + Be=0.315264E+02 cm-1 Alphae=0.158234E+01 cm-1 Gammae=0.263884E-01 + Observed and computed B values + 0 0.307419E+02 0.307419E+02 -0.248690E-13 + 1 0.292123E+02 0.292123E+02 0.156319E-12 + 2 0.277355E+02 0.277355E+02 0.312639E-12 + + Vibrational constants we =0.258545E+04 cm-1 + wexe=-.154876E+03 cm-1 + weye=0.201751E+02 cm-1 + Observed and computed band origins + 0 0.125653E+04 0.125653E+04 -0.670752E-10 + 1 0.359779E+04 0.359779E+04 -0.405180E-09 + 2 0.581088E+04 0.581088E+04 -0.106593E-08 + + + Spectroscopic constants for H H + + + Range of J-values used in fit 1 4 + Range of v-values used in fit 0 2 + + + + Re(a) 1.0293 + De(ev) 3.2990 + D0(ev) 3.1432 + we(cm-1) 0.258545E+04 + wexe(cm-1) -.154876E+03 + weye(cm-1) 0.201751E+02 + Be(cm-1) 0.315264E+02 + Alphae(cm-1) 0.158234E+01 + Gammae(cm-1) 0.263884E-01 + Dele(cm-1) 0.200019E-01 + Betae(cm-1) -.753882E-03 + + + Max deviation in term values is 0.61E+02 cm(-1) + + + Term values(observed and computed) in cm(-1) + + J-value 1 2 3 4 + + v-value + 0 1256.53 1317.93 1379.18 1440.27 1561.98 1622.60 1803.52 1863.51 + 1 3597.79 3656.14 3714.35 3772.39 3888.03 3945.62 4117.51 4174.49 + 2 5810.88 5866.28 5921.54 5976.65 6086.42 6141.10 6304.25 6358.35 + + + observed G-values in cm(-1) + + v G(v) deltaG(v+1/2) + 0 1256.53 + 2341.27 + 1 3597.79 + 2213.09 + 2 5810.88 +--- Stop Module: vibrot at Fri Oct 7 14:27:31 2016 /rc=0 --- +--- Start Module: vibrot at Fri Oct 7 14:27:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module VibRot with 2000 MB of memory + at 14:27:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Transition moments for the HH molecule. + + State number 1 + H2 1Sg+ + + + Rotational quantum number range 0 3 + Electronic angular momentum 0 + Vibrational quantum number range 0 2 + Mass of atom 1 H 0.183715D+04 au + Mass of atom 1 H 0.183715D+04 au + Reduced mass 0.918576D+03 au + + State number 2 + H2 1Pu + + + Rotational quantum number range 1 4 + Electronic angular momentum 1 + Vibrational quantum number range 0 2 + Mass of atom 1 H 0.183715D+04 au + Mass of atom 1 H 0.183715D+04 au + Reduced mass 0.918576D+03 au + + Statistics for numerical integration + Number of steps 449 + Step length 0.005638 + Radial integration range 0.400000 5.000000 au + logarithmic range -0.916291 1.609438 + Matrix elements of 1 operators will be computed + Generating plot file:VIBPLT1 + + Input data for observables + + Dipole Moment + R(au) Value + 0.8000 0.579384 + 1.0000 0.628520 + 1.1000 0.652166 + 1.2000 0.675062 + 1.3000 0.697099 + 1.4000 0.718214 + 1.5000 0.738339 + 1.6000 0.757417 + 1.7000 0.775387 + 1.8000 0.792198 + 1.9000 0.807790 + 2.0000 0.822110 + 2.1000 0.835106 + 2.2000 0.846727 + 2.4000 0.865655 + 2.8000 0.885321 + 3.2000 0.880562 + 3.6000 0.854747 + 4.0000 0.815152 + 5.0000 0.705491 + 6.0000 0.621031 + 10.0000 0.465011 + No plot file + Interpolated value at equilibrium for state 1: + 1.4021 0.718649 + + Matrix elements of observables. + Dipole Moment + + Asymptotic energy difference (au):0.00000000E+00 + + Rotational quantum number for potential 1: 0, for potential 2: 1 + -------------------------------------------------------------------------------- + + Overlap matrix for vibrational wave functions for potential number 1 + 0 0 0.298418 1 0 0.000000 1 1 0.399847 2 0 0.000000 2 1 0.000000 2 2 0.456340 + + Overlap matrix for vibrational wave functions for potential number 2 + 0 0 0.552190 1 0 0.000000 1 1 0.742728 2 0 0.000000 2 1 0.000000 2 2 0.847435 + + Overlap matrix for pot-1 and pot-2 functions + 0 0 -0.357670 0 1 -0.445372 0 2 -0.438977 + 1 0 -0.575964 1 1 -0.370251 1 2 -0.099299 + 2 0 0.576019 2 1 -0.078668 2 2 -0.347753 + + Transition moments over vibrational wave functions (atomic units) + 0 0 -0.275743 0 1 -0.335820 0 2 -0.324074 1 0 -0.461364 1 1 -0.289970 1 2 -0.075776 + 2 0 0.478271 2 1 -0.063982 2 2 -0.277089 + + Energy differences for vibrational wave functions(atomic units) + 0 0 0.048101 0 1 0.058769 0 2 0.068853 1 0 0.029143 1 1 0.039810 1 2 0.049894 + 2 0 0.011251 2 1 0.021919 2 2 0.032003 + Energy differences for vibrational wave functions(cm-1) + 0 0 10557.0 0 1 12898.3 0 2 15111.4 1 0 6396.1 1 1 8737.4 1 2 10950.5 + 2 0 2469.4 2 1 4810.7 2 2 7023.8 + Oscillator strengths for vibrational wave functions + 0 0 0.002438 0 1 0.004418 0 2 0.004821 1 0 0.004136 1 1 0.002232 1 2 0.000191 + 2 0 0.001716 2 1 0.000060 2 2 0.001638 + + Contributions to inverse lifetimes (ns-1) +No degeneracy factor is included in these values. + 0 0 0.000181 0 1 0.000490 0 2 0.000734 1 0 0.000113 1 1 0.000114 1 2 0.000015 + 2 0 0.000007 2 1 0.000001 2 2 0.000054 + + Lifetimes (in nano seconds) + v tau + 0 3321.36 + 1 1653.27 + 2 1244.63 +--- Stop Module: vibrot at Fri Oct 7 14:27:31 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:27:32 2016 /rc=0 --- diff --git a/test/examples/test017.input.out b/test/examples/test017.input.out new file mode 100644 index 0000000000000000000000000000000000000000..6fd33fb2efdedbcbe6993705165cf350fa303c1c --- /dev/null +++ b/test/examples/test017.input.out @@ -0,0 +1,4342 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test017.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test017.input.16666 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:27:32 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + >export MOLCAS_PRINT=VERBOSE + &SEWARD &END + Symmetry + x z + Basis Set + C.cc-pVDZ.... + C 0.0 0.0 0.0 + End of Basis + Basis Set + H.cc-pVDZ.... + HA 1.67103 -1.18160 0.0000000000 + HB 0.0000000000 1.18160 1.67103 + End of Basis + &SCF &END + KSDFT + B3LYP + &ALASKA &END + &SLAPAF &END + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:27:32 2016 +--- Start Module: seward at Fri Oct 7 14:27:32 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:32 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Basis Set 1 Label: C.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + CARBON (9s,4p,1d) -> [3s,2p,1d] + + + + + Basis Set 2 Label: H.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + HYDROGEN (4s,1p) -> [2s,1p] + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + Label Cartesian Coordinates / Bohr + + C 0.0000000000 0.0000000000 0.0000000000 + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + Label Cartesian Coordinates / Bohr + + HA 1.6710300000 -1.1816000000 0.0000000000 + HB 0.0000000000 1.1816000000 1.6710300000 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 HA 1.671030 -1.181600 0.000000 0.884271 -0.625276 0.000000 + 3 HA -1.671030 -1.181600 0.000000 -0.884271 -0.625276 0.000000 + 4 HB 0.000000 1.181600 1.671030 0.000000 0.625276 0.884271 + 5 HB 0.000000 1.181600 -1.671030 0.000000 0.625276 -0.884271 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.046587 0.000000 + 3 HA 2.046587 3.342060 0.000000 + 4 HB 2.046587 3.342065 3.342065 0.000000 + 5 HB 2.046587 3.342065 3.342065 3.342060 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.083007 0.000000 + 3 HA 1.083007 1.768542 0.000000 + 4 HB 1.083007 1.768545 1.768545 0.000000 + 5 HB 1.083007 1.768545 1.768545 1.768542 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 16.03130 + + Center of mass + X Y Z + 0.00000 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.00000 0.00000 0.00000 12.00000 + 1.67103 -1.18160 0.00000 1.00782 + -1.67103 -1.18160 0.00000 1.00782 + 0.00000 1.18160 1.67103 1.00782 + 0.00000 1.18160 -1.67103 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.2052E+05 + Y 0.0000E+00 0.2052E+05 + Z 0.0000E+00 0.0000E+00 0.2052E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.2052E+05 0.2052E+05 0.2052E+05 + X' Y' Z' + Eigenvectors: + X 0.1000E+01 0.0000E+00 0.0000E+00 + Y 0.0000E+00 0.0000E+00 0.1000E+01 + Z 0.0000E+00 0.1000E+01 0.0000E+00 + + The Rotational Constants + (cm-1) (GHz) + 5.348 160.325 + 5.348 160.325 + 5.348 160.325 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: 0.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 10.696 + E(J= 1,kappa= 0) = 10.696 + E(J= 1,kappa= 1) = 10.696 + + E(J= 2,kappa=-2) = 32.087 + E(J= 2,kappa=-1) = 32.087 + E(J= 2,kappa= 0) = 32.087 + E(J= 2,kappa= 1) = 32.087 + E(J= 2,kappa= 2) = 32.087 + + E(J= 3,kappa=-3) = 64.174 + E(J= 3,kappa=-2) = 64.174 + E(J= 3,kappa=-1) = 64.174 + E(J= 3,kappa= 0) = 64.174 + E(J= 3,kappa= 1) = 64.174 + E(J= 3,kappa= 2) = 64.174 + E(J= 3,kappa= 3) = 64.174 + + E(J= 4,kappa=-4) = 106.957 + E(J= 4,kappa=-3) = 106.957 + E(J= 4,kappa=-2) = 106.957 + E(J= 4,kappa=-1) = 106.957 + E(J= 4,kappa= 0) = 106.957 + E(J= 4,kappa= 1) = 106.957 + E(J= 4,kappa= 2) = 106.957 + E(J= 4,kappa= 3) = 106.957 + E(J= 4,kappa= 4) = 106.957 + + E(J= 5,kappa=-5) = 160.436 + E(J= 5,kappa=-4) = 160.436 + E(J= 5,kappa=-3) = 160.436 + E(J= 5,kappa=-2) = 160.436 + E(J= 5,kappa=-1) = 160.436 + E(J= 5,kappa= 0) = 160.436 + E(J= 5,kappa= 1) = 160.436 + E(J= 5,kappa= 2) = 160.436 + E(J= 5,kappa= 3) = 160.436 + E(J= 5,kappa= 4) = 160.436 + E(J= 5,kappa= 5) = 160.436 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:C.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 1 0.666500000D+04 0.000692 -0.000146 0.000000 + 2 0.100000000D+04 0.005329 -0.001154 0.000000 + 3 0.228000000D+03 0.027077 -0.005725 0.000000 + 4 0.647100000D+02 0.101718 -0.023312 0.000000 + 5 0.210600000D+02 0.274740 -0.063955 0.000000 + 6 0.749500000D+01 0.448564 -0.149981 0.000000 + 7 0.279700000D+01 0.285074 -0.127262 0.000000 + 8 0.521500000D+00 0.015204 0.544529 0.000000 + 9 0.159600000D+00 -0.003191 0.580496 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 10 0.943900000D+01 0.038109 0.000000 + 11 0.200200000D+01 0.209480 0.000000 + 12 0.545600000D+00 0.508557 0.000000 + 13 0.151700000D+00 0.468842 1.000000 + + Type + d + No. Exponent Contraction Coefficients + 14 0.550000000D+00 1.000000 + + + Basis set:H.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 15 0.130100000D+02 0.019685 0.000000 + 16 0.196200000D+01 0.137977 0.000000 + 17 0.444600000D+00 0.478148 0.000000 + 18 0.122000000D+00 0.501240 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 19 0.727000000D+00 1.000000 + + Number of primitives 54 + Number of basis functions 34 + + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C 1s 1 1 + 2 C 2s 1 1 + 3 C *s 1 1 + 4 C 2py 1 1 + 5 C *py 1 1 + 6 C *d0 1 1 + 7 C *d2+ 1 1 + 8 HA 1s 2 1 3 1 + 9 HA *s 2 1 3 1 + 10 HA *px 2 1 3 -1 + 11 HA *py 2 1 3 1 + 12 HB 1s 4 1 5 1 + 13 HB *s 4 1 5 1 + 14 HB *py 4 1 5 1 + 15 HB *pz 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 16 C 2px 1 1 + 17 C *px 1 1 + 18 C *d2- 1 1 + 19 HA 1s 2 1 3 -1 + 20 HA *s 2 1 3 -1 + 21 HA *px 2 1 3 1 + 22 HA *py 2 1 3 -1 + 23 HB *px 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 24 C 2pz 1 1 + 25 C *pz 1 1 + 26 C *d1- 1 1 + 27 HA *pz 2 1 3 1 + 28 HB 1s 4 1 5 -1 + 29 HB *s 4 1 5 -1 + 30 HB *py 4 1 5 -1 + 31 HB *pz 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 32 C *d1+ 1 1 + 33 HA *pz 2 1 3 -1 + 34 HB *px 4 1 5 -1 + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + Nuclear Potential Energy 13.52213698 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + SEWARD will use a sorting area of 155648 Words(Real*8) in the first phase (= 19 bins). + SEWARD will use a sorting area of 14400 Words(Real*8) in the second phase. + + + Integrals are written in MOLCAS2 format + Number of integrals written on Disk = 72829 + Number of nonzero integrals = 74753 + Packing accuracy = 0.1000E-11 + Highest disk address written 9796 + Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 2 ONEINT 1.01 0.00 1.96 0.04 18.58 + 11 RUNFILE 0.06 0.01 0.05 0.01 0.05 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 40 ORDINT 4.78 0.04 11.00 0.11 11.66 + 50 TEMP01 2.38 0.02 2.38 0.08 2.64 + 77 ONEINT 1.00 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.10 17.86 0.24 32.93 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.03 + k2 0.00 + Seward 0.10 + Communication 0.00 + + Elapsed times: + 1 + k4 0.05 + k2 0.00 + Seward 0.63 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 406. + +--- Stop Module: seward at Fri Oct 7 14:27:33 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:27:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:27:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:33 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 HA 0.88427 -0.62528 0.00000 + 3 HB 0.00000 0.62528 0.88427 + 4 HA -0.88427 -0.62528 0.00000 + 5 HB 0.00000 0.62528 -0.88427 + -------------------------------------------- + Nuclear repulsion energy = 13.522137 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 12 7 7 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 15 8 8 3 + Number of basis functions 15 8 8 3 + + Molecular charge 0.000 + + + Numerical integration parameters + ====================================== + Radial quadrature type: MHL + Size of radial grid: 75 + Lebedev angular grid: 29 + Angular grid prunned with the crowding factor: 3.00 + and fading factor: 6.00 + Screening threshold for integral computation: 0.10E-10 + Screening threshold for density computation: 0.10E-17 + Radial quadrature accuracy: 0.10E-24 + Maximum batch size : 128 + AO values are recomputed each iteration + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -40.30291928 -83.14607464 29.32101839 0.00E+00 0.46E+00* 0.18E+00* 0.37E+01 0.35E+02 NoneDa 0. + 2 -40.38600405 -87.67505830 33.76691728 -0.83E-01* 0.11E+00* 0.66E-01* 0.42E+01 0.23E+01 Damp 0. + 3 -40.50954129 -85.14734274 31.11566447 -0.12E+00* 0.87E-01* 0.66E-01* 0.11E+01 0.45E+00 QNRc2D 0. + 4 -40.51548788 -85.59236452 31.55473967 -0.59E-02* 0.80E-02* 0.19E-01* 0.29E+00 0.22E+00 QNRc2D 0. + 5 -40.51561115 -85.57048362 31.53273549 -0.12E-03* 0.88E-03* 0.40E-03* 0.12E+00 0.18E-01 QNRc2D 0. + 6 -40.51561296 -85.57285414 31.53510421 -0.18E-05* 0.22E-04* 0.85E-04 0.14E-01 0.19E-02 QNRc2D 0. + 7 -40.51561296 -85.57284112 31.53509118 -0.86E-09 0.52E-06 0.13E-05 0.21E-03 0.77E-05 QNRc2D 0. + + Convergence after 7 Macro Iterations and 1 additional LS Iterations... + + + + This job can be restarted with the RESTART option! + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -40.5156129568 + One-electron energy -85.5728411168 + Two-electron energy 31.5350911826 + Nuclear repulsion energy 13.5221369774 + Kinetic energy (interpolated) 40.1498446174 + Virial theorem 1.0091100811 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000012681 + + + Integrated DFT Energy -5.5976188432 + Integrated number of electrons 10.00000787 + Integrated |grad| 35.90740891 + Total number of prunned grid points 14864 + Number of grid points per SO-integral 46110.1 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -10.1679 -0.6955 -0.3912 0.0759 0.1466 0.4129 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0064 -0.0275 0.0000 -0.0652 0.0000 0.0000 + 2 C 2s 0.0352 0.7572 0.0000 0.3190 0.0000 0.0000 + 3 C *s -0.0320 -0.2285 0.0000 2.0040 0.0000 0.0000 + 4 C 2py 0.0000 0.0000 -0.6601 0.0000 -0.5607 0.4499 + 5 C *py 0.0000 0.0000 0.1318 0.0000 -1.0194 -1.3665 + 6 C *d0 0.0000 0.0000 -0.0169 0.0000 0.0015 0.1134 + 7 C *d2+ 0.0000 0.0000 0.0098 0.0000 -0.0009 -0.0655 + 8 HA 1s -0.0040 0.4473 0.5365 -0.0735 -0.1631 -1.1458 + 9 HA *s 0.0051 -0.1778 -0.1268 -1.1025 -1.6339 0.6823 + 10 HA *px 0.0024 -0.0294 -0.0195 0.0005 -0.0024 -0.0379 + 11 HA *py -0.0017 0.0208 -0.0076 -0.0004 -0.0094 -0.0287 + 12 HB 1s -0.0040 0.4473 -0.5365 -0.0735 0.1631 1.1458 + 13 HB *s 0.0051 -0.1778 0.1268 -1.1025 1.6339 -0.6823 + 14 HB *py 0.0017 -0.0208 -0.0076 0.0004 -0.0094 -0.0287 + 15 HB *pz 0.0024 -0.0294 0.0195 0.0005 0.0024 0.0379 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.3912 0.1466 0.4129 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px -0.6601 0.5607 -0.4499 + 2 C *px 0.1318 1.0194 1.3665 + 3 C *d2- 0.0195 0.0017 0.1309 + 4 HA 1s -0.7588 -0.2306 -1.6205 + 5 HA *s 0.1794 -2.3106 0.9649 + 6 HA *px 0.0062 0.0077 0.0019 + 7 HA *py -0.0195 0.0024 0.0379 + 8 HB *px -0.0214 0.0111 0.0555 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.3912 0.1466 0.4129 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6601 0.5607 -0.4499 + 2 C *pz -0.1318 1.0194 1.3665 + 3 C *d1- 0.0195 -0.0017 -0.1309 + 4 HA *pz 0.0214 0.0111 0.0555 + 5 HB 1s 0.7588 -0.2306 -1.6205 + 6 HB *s -0.1794 -2.3106 0.9649 + 7 HB *py -0.0195 -0.0024 -0.0379 + 8 HB *pz -0.0062 0.0077 0.0019 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C HA HB + 1s 2.0129 1.2497 1.2497 + 2s 1.4807 0.0000 0.0000 + 2px 1.2303 0.0000 0.0000 + 2pz 1.2303 0.0000 0.0000 + 2py 1.2303 0.0000 0.0000 + *s -0.4427 -0.3067 -0.3067 + *px -0.2208 0.0138 0.0064 + *pz -0.2208 0.0064 0.0138 + *py -0.2207 0.0101 0.0101 + *d2+ 0.0023 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0070 0.0000 0.0000 + *d1- 0.0093 0.0000 0.0000 + *d2- 0.0093 0.0000 0.0000 + Total 6.1074 0.9732 0.9732 + + N-E -0.1074 0.0268 0.0268 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + C :E HA :E 0.999 + C :E HA :x 0.999 + C :E HB :E 0.999 + C :E HB :z 0.999 + + + Expectation values of various operators + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -10.00000000 + Total nuclear 10.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -11.74073945 0.00000000 0.00000000 -11.74076243 0.00000000 -11.74073945 + Total nuclear 5.58468252 0.00000000 0.00000000 5.58471424 0.00000000 5.58468252 + Total -6.15605692 0.00000000 0.00000000 -6.15604819 0.00000000 -6.15605692 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 0.00001149 0.00000000 0.00000000 -0.00002298 0.00000000 0.00001149 + Total nuclear -0.00001586 0.00000000 0.00000000 0.00003172 0.00000000 -0.00001586 + Total -0.00000437 0.00000000 0.00000000 0.00000874 0.00000000 -0.00000437 + + + Statistics and timing + --------------------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Part of the program CPU fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input processing : 0.01 0.00 + 2) Wave function optimization : 1.11 0.31 + Line Search Iterations (QNR steps) : 0.68 0.19 + a ) calculation of the density : 0.00 0.00 + b ) contraction with integrals : 1.06 0.30 + c ) acceleration of convergence : 0.01 0.00 + recursive BFGS (QNR steps) : 0.00 0.00 + d ) solution to Roothaan-Hall equations : 0.00 0.00 + d') rotate MOs C with U (QNR steps) : 0.00 0.00 + U=exp(kap) : 0.00 0.00 + via Taylor expansion (sin/cos) : 0.00 0.00 + via transformation to Schur basis : 0.00 0.00 + e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 + f ) other calculations : 0.00 0.00 + 3) Final processing (generation of outputs) : 2.46 0.69 + + T O T A L : 3.58 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 + 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 + 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 + 29 SOYVEC 0.00 0.00 0.00 0.01 0.00 + 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 + 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 + 36 GRADIENT 0.00 0.00 0.00 0.01 0.00 + 37 SODGRAD 0.00 0.00 0.00 0.01 0.00 + 38 SOXVEC 0.00 0.00 0.00 0.01 0.00 + 39 SODELTA 0.00 0.00 0.00 0.01 0.00 + 40 ORDINT 4.78 0.13 32.03 0.00 0.03 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + 88 NQGRID 29.74 0.71 0.46 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.85 34.50 0.05 0.05 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.00 + WfCtl 3.57 + SCF 3.58 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.01 + WfCtl 1.68 + SCF 1.81 + Communication 0.00 + + Task statistic: + 1 + Tasks 0. + SO_ShlQ 0. + Disksize 0. + +--- Stop Module: scf at Fri Oct 7 14:27:36 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:27:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:27:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C y 1 1 + 2 HA x 2 1 3 -1 + 3 HA y 2 1 3 1 + 4 HB y 4 1 5 1 + 5 HB z 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 6 C x 1 1 + 7 HA x 2 1 3 1 + 8 HA y 2 1 3 -1 + 9 HB x 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 10 C z 1 1 + 11 HA z 2 1 3 1 + 12 HB y 4 1 5 -1 + 13 HB z 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 14 HA z 2 1 3 -1 + 15 HB x 4 1 5 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + + DFT contribution computed for a moving grid. + + Conventional ERI gradients! + + Wavefunction type: KS-DFT + Functional type: B3LYP + + A total of 525087. entities were prescreened and 512891. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + C y -0.3976486E-12 + HA x -0.9563841E-02 + HA y 0.6760810E-02 + HB y -0.6760810E-02 + HB z -0.9563841E-02 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.05 0.01 0.05 0.01 0.05 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 88 NQGRID 29.74 0.71 0.46 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.74 1.04 0.01 0.05 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + Drvk2 0.02 + Drvh1 0.01 + Drvg1 0.18 + DrvDFT 0.39 + DrvRI 0.00 + Alaska 0.61 + Communication 0.00 + + Elapsed times: + 1 + Drvk2 0.02 + Drvh1 0.01 + Drvg1 0.26 + DrvDFT 0.54 + DrvRI 0.00 + Alaska 0.93 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 406. + NPass 0. + +--- Stop Module: alaska at Fri Oct 7 14:27:38 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:27:38 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:27:38 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + Header from ONEINT: + ************* + * * + * * + * * + * * + ************* + + + + Symmetry Distinct Nuclear Coordinates / bohr + + ATOM X Y Z + + C 0.0000000000 0.0000000000 0.0000000000 + HA 1.6710300000 -1.1816000000 0.0000000000 + HB 0.0000000000 1.1816000000 1.6710300000 +Internal coordinate section + +******************************************************************************** + Auto-Defined Internal coordinates +-------------------------------------------------------------------------------- + Primitive Internal Coordinates: +b001 = Bond HA C +b002 = Bond HB C +a001 = Angle HA C HA(X) +a002 = Angle HA C HB +a003 = Angle HB C HB(Z) + Internal Coordinates: +q001 = 0.47123198 b001 + -.47123198 b002 + -.23639128 a001 + 0.23639128 a003 +q002 = 0.50000000 b001 + 0.50000000 b002 +q003 = 0.16715388 b001 + -.16715388 b002 + 0.66642266 a001 + -.66642266 a003 +q004 = 0.57735000 a001 + -.28867541 a002 + 0.57735000 a003 +******************************************************************************** + + Number of redundant coordinates: 5 + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 2 + Angles : 3 + Torsions : 0 + Out-of-plane angles : 0 + + + + Cartesian forces which will be relaxed hartree/bohr + + ATOM X Y Z + + C 0.0000000000 0.0000000000 0.0000000000 + HA 0.0095638406 -0.0067608098 0.0000000000 + HB 0.0000000000 0.0067608098 0.0095638406 + + **************************** + * Value of internal forces * + ---------------------------- + nrc001 0.00000 + nrc002 0.02342 + nrc003 0.00000 + nrc004 0.00000 + + + + *** Updating the molecular Hessian *** + + + No update of Hessian on the first iteration + + + ***************************************************************** + * Eigenvalues and Eigenvectors of the Hessian * + ***************************************************************** + + 1 2 3 4 + Eigenvalues 0.123880 0.132244 0.491531 0.491707 + + b001 0.000000 -0.000151 0.707107 0.707107 + b002 0.000000 0.000151 0.707107 -0.707107 + a001 0.577350 0.707107 0.000000 0.000151 + a002 -0.577351 0.000000 0.000000 0.000000 + a003 0.577350 -0.707107 0.000000 -0.000151 + + + Force constant matrix + mat. size = 4x 4 + 0.451484717E+00 0.971445147E-16 0.113316645E+00 0.589805982E-16 + 0.277555756E-16 0.491530900E+00-0.555111512E-16-0.624500451E-16 + 0.113316645E+00-0.832667268E-16 0.172466817E+00-0.138777878E-16 + 0.277555756E-16-0.832667268E-16-0.416333634E-16 0.123880356E+00 + + -- First iteration no line search + + + RS-RF Optimization + Iter alpha Sqrt(dqdq) StepMax EigVal + 1 1.00000 0.04755 0.30000 -0.00111 + + Rational Function Optimization, Lambda= -1.113789387464202E-003 + + + Norm of the Step --> 4.754826717685834E-002 <-- + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.51561296 0.00000000 0.023424 0.023424 nrc002 0.047548 nrc002 -40.51616985 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2126E-01 0.1200E-02 No + 0.1656E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2377E-01 0.1800E-02 No + 0.2342E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 1.690451 -1.195312 0.000000 + HB 0.000000 1.195312 1.690451 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 0.894548 -0.632532 0.000000 + HB 0.000000 0.632532 0.894548 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.070361 0.000000 + 3 HA 2.070361 3.380903 0.000000 + 4 HB 2.070361 3.380878 3.380878 0.000000 + 5 HB 2.070361 3.380878 3.380878 3.380903 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.095588 0.000000 + 3 HA 1.095588 1.789097 0.000000 + 4 HB 1.095588 1.789083 1.789083 0.000000 + 5 HB 1.095588 1.789083 1.789083 1.789097 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0119 + + + CPU times: + 1 + + Elapsed times: + 1 + + Task statistic: + 1 + +--- Stop Module: slapaf at Fri Oct 7 14:27:39 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:27:39 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 14:27:39 2016 +*** +--- Start Module: seward at Fri Oct 7 14:27:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Basis Set 1 Label: C.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + CARBON (9s,4p,1d) -> [3s,2p,1d] + + + + + Basis Set 2 Label: H.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + HYDROGEN (4s,1p) -> [2s,1p] + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + Label Cartesian Coordinates / Bohr + + C 0.0000000000 0.0000000000 0.0000000000 + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + Label Cartesian Coordinates / Bohr + + HA 1.6904514164 -1.1953119692 0.0000000000 + HB 0.0000000000 1.1953119692 1.6904514164 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 HA 1.690451 -1.195312 0.000000 0.894548 -0.632532 0.000000 + 3 HA -1.690451 -1.195312 0.000000 -0.894548 -0.632532 0.000000 + 4 HB 0.000000 1.195312 1.690451 0.000000 0.632532 0.894548 + 5 HB 0.000000 1.195312 -1.690451 0.000000 0.632532 -0.894548 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.070361 0.000000 + 3 HA 2.070361 3.380903 0.000000 + 4 HB 2.070361 3.380878 3.380878 0.000000 + 5 HB 2.070361 3.380878 3.380878 3.380903 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.095588 0.000000 + 3 HA 1.095588 1.789097 0.000000 + 4 HB 1.095588 1.789083 1.789083 0.000000 + 5 HB 1.095588 1.789083 1.789083 1.789097 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 16.03130 + + Center of mass + X Y Z + 0.00000 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.00000 0.00000 0.00000 12.00000 + 1.69045 -1.19531 0.00000 1.00782 + -1.69045 -1.19531 0.00000 1.00782 + 0.00000 1.19531 1.69045 1.00782 + 0.00000 1.19531 -1.69045 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.2100E+05 + Y 0.0000E+00 0.2100E+05 + Z 0.0000E+00 0.0000E+00 0.2100E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.2100E+05 0.2100E+05 0.2100E+05 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.1000E+01 0.0000E+00 + Y 0.1000E+01 0.0000E+00 0.0000E+00 + Z 0.0000E+00 0.0000E+00 0.1000E+01 + + The Rotational Constants + (cm-1) (GHz) + 5.226 156.662 + 5.226 156.665 + 5.226 156.665 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: 1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 10.451 + E(J= 1,kappa= 0) = 10.451 + E(J= 1,kappa= 1) = 10.452 + + E(J= 2,kappa=-2) = 31.354 + E(J= 2,kappa=-1) = 31.354 + E(J= 2,kappa= 0) = 31.355 + E(J= 2,kappa= 1) = 31.355 + E(J= 2,kappa= 2) = 31.355 + + E(J= 3,kappa=-3) = 62.709 + E(J= 3,kappa=-2) = 62.709 + E(J= 3,kappa=-1) = 62.709 + E(J= 3,kappa= 0) = 62.709 + E(J= 3,kappa= 1) = 62.709 + E(J= 3,kappa= 2) = 62.709 + E(J= 3,kappa= 3) = 62.709 + + E(J= 4,kappa=-4) = 104.514 + E(J= 4,kappa=-3) = 104.514 + E(J= 4,kappa=-2) = 104.515 + E(J= 4,kappa=-1) = 104.515 + E(J= 4,kappa= 0) = 104.515 + E(J= 4,kappa= 1) = 104.515 + E(J= 4,kappa= 2) = 104.515 + E(J= 4,kappa= 3) = 104.515 + E(J= 4,kappa= 4) = 104.515 + + E(J= 5,kappa=-5) = 156.771 + E(J= 5,kappa=-4) = 156.771 + E(J= 5,kappa=-3) = 156.772 + E(J= 5,kappa=-2) = 156.772 + E(J= 5,kappa=-1) = 156.772 + E(J= 5,kappa= 0) = 156.772 + E(J= 5,kappa= 1) = 156.773 + E(J= 5,kappa= 2) = 156.773 + E(J= 5,kappa= 3) = 156.773 + E(J= 5,kappa= 4) = 156.773 + E(J= 5,kappa= 5) = 156.773 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:C.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 1 0.666500000D+04 0.000692 -0.000146 0.000000 + 2 0.100000000D+04 0.005329 -0.001154 0.000000 + 3 0.228000000D+03 0.027077 -0.005725 0.000000 + 4 0.647100000D+02 0.101718 -0.023312 0.000000 + 5 0.210600000D+02 0.274740 -0.063955 0.000000 + 6 0.749500000D+01 0.448564 -0.149981 0.000000 + 7 0.279700000D+01 0.285074 -0.127262 0.000000 + 8 0.521500000D+00 0.015204 0.544529 0.000000 + 9 0.159600000D+00 -0.003191 0.580496 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 10 0.943900000D+01 0.038109 0.000000 + 11 0.200200000D+01 0.209480 0.000000 + 12 0.545600000D+00 0.508557 0.000000 + 13 0.151700000D+00 0.468842 1.000000 + + Type + d + No. Exponent Contraction Coefficients + 14 0.550000000D+00 1.000000 + + + Basis set:H.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 15 0.130100000D+02 0.019685 0.000000 + 16 0.196200000D+01 0.137977 0.000000 + 17 0.444600000D+00 0.478148 0.000000 + 18 0.122000000D+00 0.501240 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 19 0.727000000D+00 1.000000 + + Number of primitives 54 + Number of basis functions 34 + + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C 1s 1 1 + 2 C 2s 1 1 + 3 C *s 1 1 + 4 C 2py 1 1 + 5 C *py 1 1 + 6 C *d0 1 1 + 7 C *d2+ 1 1 + 8 HA 1s 2 1 3 1 + 9 HA *s 2 1 3 1 + 10 HA *px 2 1 3 -1 + 11 HA *py 2 1 3 1 + 12 HB 1s 4 1 5 1 + 13 HB *s 4 1 5 1 + 14 HB *py 4 1 5 1 + 15 HB *pz 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 16 C 2px 1 1 + 17 C *px 1 1 + 18 C *d2- 1 1 + 19 HA 1s 2 1 3 -1 + 20 HA *s 2 1 3 -1 + 21 HA *px 2 1 3 1 + 22 HA *py 2 1 3 -1 + 23 HB *px 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 24 C 2pz 1 1 + 25 C *pz 1 1 + 26 C *d1- 1 1 + 27 HA *pz 2 1 3 1 + 28 HB 1s 4 1 5 -1 + 29 HB *s 4 1 5 -1 + 30 HB *py 4 1 5 -1 + 31 HB *pz 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 32 C *d1+ 1 1 + 33 HA *pz 2 1 3 -1 + 34 HB *px 4 1 5 -1 + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + Nuclear Potential Energy 13.36686118 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + SEWARD will use a sorting area of 155648 Words(Real*8) in the first phase (= 19 bins). + SEWARD will use a sorting area of 14400 Words(Real*8) in the second phase. + + + Integrals are written in MOLCAS2 format + Number of integrals written on Disk = 72829 + Number of nonzero integrals = 74759 + Packing accuracy = 0.1000E-11 + Highest disk address written 9796 + Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 2 ONEINT 1.01 0.00 1.96 0.04 18.58 + 11 RUNFILE 7.97 0.01 0.05 0.01 0.05 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 40 ORDINT 4.78 0.04 11.00 0.11 11.66 + 50 TEMP01 2.38 0.02 2.38 0.08 2.64 + 77 ONEINT 1.00 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.10 17.86 0.24 32.93 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.03 + k2 0.00 + Seward 0.11 + Communication 0.00 + + Elapsed times: + 1 + k4 0.04 + k2 0.01 + Seward 0.57 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 406. + +--- Stop Module: seward at Fri Oct 7 14:27:40 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:27:41 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:27:41 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 HA 0.89455 -0.63253 0.00000 + 3 HB 0.00000 0.63253 0.89455 + 4 HA -0.89455 -0.63253 0.00000 + 5 HB 0.00000 0.63253 -0.89455 + -------------------------------------------- + Nuclear repulsion energy = 13.366861 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 12 7 7 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 15 8 8 3 + Number of basis functions 15 8 8 3 + + Molecular charge 0.000 + + + Numerical integration parameters + ====================================== + Radial quadrature type: MHL + Size of radial grid: 75 + Lebedev angular grid: 29 + Angular grid prunned with the crowding factor: 3.00 + and fading factor: 6.00 + Screening threshold for integral computation: 0.10E-10 + Screening threshold for density computation: 0.10E-17 + Radial quadrature accuracy: 0.10E-24 + Maximum batch size : 128 + AO values are recomputed each iteration + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -40.51622082 -85.29941190 31.41632990 0.00E+00 0.51E-02* 0.35E-02* 0.57E+01 0.36E+02 NoneDa 0. + 2 -40.51627989 -85.24073015 31.35758908 -0.59E-04* 0.51E-02* 0.15E-02* 0.96E-01 0.31E-01 Damp 0. + 3 -40.51627197 -85.30260517 31.41947202 0.79E-05* 0.67E-02* 0.15E-02* 0.43E-01 0.31E-01 QNRc2D 0. + 4 -40.51630228 -85.26959074 31.38642728 -0.30E-04* 0.18E-04 0.12E-02* 0.22E-01 0.17E-01 QNRc2D 0. + 5 -40.51630228 -85.26956443 31.38640097 -0.72E-09 0.15E-05 0.13E-05 0.25E-03 0.30E-04 QNRc2D 0. + + Convergence after 5 Macro Iterations and 1 additional LS Iterations... + + + + This job can be restarted with the RESTART option! + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -40.5163022823 + One-electron energy -85.2695644330 + Two-electron energy 31.3864009711 + Nuclear repulsion energy 13.3668611797 + Kinetic energy (interpolated) 40.0839965035 + Virial theorem 1.0107849969 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000013484 + + + Integrated DFT Energy -5.5833270877 + Integrated number of electrons 10.00000796 + Integrated |grad| 35.86810813 + Total number of prunned grid points 14601 + Number of grid points per SO-integral 45260.9 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -10.1729 -0.6916 -0.3892 0.0738 0.1438 0.4135 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0062 -0.0255 0.0000 -0.0646 0.0000 0.0000 + 2 C 2s 0.0343 0.7623 0.0000 0.3269 0.0000 0.0000 + 3 C *s -0.0313 -0.2215 0.0000 1.9676 0.0000 0.0000 + 4 C 2py 0.0000 0.0000 -0.6577 0.0000 -0.5664 0.4462 + 5 C *py 0.0000 0.0000 0.1285 0.0000 -1.0022 -1.3276 + 6 C *d0 0.0000 0.0000 -0.0166 0.0000 0.0020 0.1152 + 7 C *d2+ 0.0000 0.0000 0.0096 0.0000 -0.0012 -0.0665 + 8 HA 1s -0.0037 0.4411 0.5356 -0.0828 -0.1716 -1.1529 + 9 HA *s 0.0049 -0.1753 -0.1252 -1.0860 -1.5912 0.7253 + 10 HA *px 0.0023 -0.0288 -0.0194 0.0002 -0.0030 -0.0378 + 11 HA *py -0.0016 0.0204 -0.0074 -0.0002 -0.0096 -0.0312 + 12 HB 1s -0.0037 0.4411 -0.5356 -0.0828 0.1716 1.1529 + 13 HB *s 0.0049 -0.1753 0.1252 -1.0860 1.5912 -0.7253 + 14 HB *py 0.0016 -0.0204 -0.0074 0.0002 -0.0096 -0.0312 + 15 HB *pz 0.0023 -0.0288 0.0194 0.0002 0.0030 0.0378 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.3892 0.1438 0.4135 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px -0.6577 0.5664 -0.4462 + 2 C *px 0.1285 1.0023 1.3277 + 3 C *d2- 0.0192 0.0023 0.1331 + 4 HA 1s -0.7575 -0.2426 -1.6305 + 5 HA *s 0.1770 -2.2504 1.0257 + 6 HA *px 0.0063 0.0075 0.0044 + 7 HA *py -0.0194 0.0030 0.0378 + 8 HB *px -0.0211 0.0117 0.0579 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.3892 0.1438 0.4135 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6577 0.5664 -0.4462 + 2 C *pz -0.1285 1.0023 1.3277 + 3 C *d1- 0.0192 -0.0023 -0.1331 + 4 HA *pz 0.0211 0.0117 0.0579 + 5 HB 1s 0.7575 -0.2426 -1.6305 + 6 HB *s -0.1770 -2.2504 1.0257 + 7 HB *py -0.0194 -0.0030 -0.0378 + 8 HB *pz -0.0063 0.0075 0.0044 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C HA HB + 1s 2.0125 1.2434 1.2434 + 2s 1.4900 0.0000 0.0000 + 2px 1.2234 0.0000 0.0000 + 2pz 1.2234 0.0000 0.0000 + 2py 1.2234 0.0000 0.0000 + *s -0.4298 -0.3034 -0.3034 + *px -0.2159 0.0135 0.0061 + *pz -0.2159 0.0061 0.0135 + *py -0.2159 0.0098 0.0098 + *d2+ 0.0023 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0068 0.0000 0.0000 + *d1- 0.0091 0.0000 0.0000 + *d2- 0.0091 0.0000 0.0000 + Total 6.1225 0.9694 0.9694 + + N-E -0.1225 0.0306 0.0306 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + C :E HA :E 0.998 + C :E HA :x 0.998 + C :E HB :E 0.998 + C :E HB :z 0.998 + + + Expectation values of various operators + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -10.00000000 + Total nuclear 10.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -11.89795170 0.00000000 0.00000000 -11.89783348 0.00000000 -11.89795170 + Total nuclear 5.71525198 0.00000000 0.00000000 5.71508281 0.00000000 5.71525198 + Total -6.18269972 0.00000000 0.00000000 -6.18275066 0.00000000 -6.18269972 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -0.00005911 0.00000000 0.00000000 0.00011822 0.00000000 -0.00005911 + Total nuclear 0.00008458 0.00000000 0.00000000 -0.00016917 0.00000000 0.00008458 + Total 0.00002547 0.00000000 0.00000000 -0.00005095 0.00000000 0.00002547 + + + Statistics and timing + --------------------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Part of the program CPU fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input processing : 0.02 0.01 + 2) Wave function optimization : 0.83 0.31 + Line Search Iterations (QNR steps) : 0.40 0.15 + a ) calculation of the density : 0.00 0.00 + b ) contraction with integrals : 0.83 0.31 + c ) acceleration of convergence : 0.00 0.00 + recursive BFGS (QNR steps) : 0.00 0.00 + d ) solution to Roothaan-Hall equations : 0.00 0.00 + d') rotate MOs C with U (QNR steps) : 0.00 0.00 + U=exp(kap) : 0.00 0.00 + via Taylor expansion (sin/cos) : 0.00 0.00 + via transformation to Schur basis : 0.00 0.00 + e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 + f ) other calculations : 0.00 0.00 + 3) Final processing (generation of outputs) : 1.79 0.68 + + T O T A L : 2.64 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 + 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 + 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 + 29 SOYVEC 0.00 0.00 0.00 0.01 0.00 + 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 + 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 + 36 GRADIENT 0.00 0.00 0.00 0.01 0.00 + 37 SODGRAD 0.00 0.00 0.00 0.00 0.00 + 38 SOXVEC 0.00 0.00 0.00 0.00 0.00 + 39 SODELTA 0.00 0.00 0.00 0.01 0.00 + 40 ORDINT 4.78 0.09 24.03 0.00 0.03 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + 88 NQGRID 29.22 0.71 0.46 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.81 26.49 0.03 0.04 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.00 + WfCtl 2.62 + SCF 2.64 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.00 + WfCtl 1.36 + SCF 1.47 + Communication 0.00 + + Task statistic: + 1 + Tasks 0. + SO_ShlQ 0. + Disksize 0. + +--- Stop Module: scf at Fri Oct 7 14:27:43 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:27:43 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:27:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C y 1 1 + 2 HA x 2 1 3 -1 + 3 HA y 2 1 3 1 + 4 HB y 4 1 5 1 + 5 HB z 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 6 C x 1 1 + 7 HA x 2 1 3 1 + 8 HA y 2 1 3 -1 + 9 HB x 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 10 C z 1 1 + 11 HA z 2 1 3 1 + 12 HB y 4 1 5 -1 + 13 HB z 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 14 HA z 2 1 3 -1 + 15 HB x 4 1 5 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + + DFT contribution computed for a moving grid. + + Conventional ERI gradients! + + Wavefunction type: KS-DFT + Functional type: B3LYP + + A total of 525087. entities were prescreened and 512538. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + C y 0.1304268E-12 + HA x -0.2357809E-02 + HA y 0.1667414E-02 + HB y -0.1667414E-02 + HB z -0.2357809E-02 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.05 0.01 0.05 0.01 0.05 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 88 NQGRID 29.22 0.71 0.46 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.73 1.03 0.01 0.05 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + Drvk2 0.01 + Drvh1 0.00 + Drvg1 0.17 + DrvDFT 0.38 + DrvRI 0.00 + Alaska 0.58 + Communication 0.00 + + Elapsed times: + 1 + Drvk2 0.01 + Drvh1 0.00 + Drvg1 0.06 + DrvDFT 0.43 + DrvRI 0.00 + Alaska 0.59 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 406. + NPass 0. + +--- Stop Module: alaska at Fri Oct 7 14:27:44 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:27:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:27:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + -The origin of the hyper sphere is defined implicitly. + + Header from ONEINT: + ************* + * * + * * + * * + * * + ************* + + + + Symmetry Distinct Nuclear Coordinates / bohr + + ATOM X Y Z + + C 0.0000000000 0.0000000000 0.0000000000 + HA 1.6904514164 -1.1953119692 0.0000000000 + HB 0.0000000000 1.1953119692 1.6904514164 +Internal coordinate section + +******************************************************************************** + Auto-Defined Internal coordinates +-------------------------------------------------------------------------------- + Primitive Internal Coordinates: +b001 = Bond HA C +b002 = Bond HB C +a001 = Angle HA C HA(X) +a002 = Angle HA C HB +a003 = Angle HB C HB(Z) + Internal Coordinates: +q001 = 0.47295543 b001 + -.47295543 b002 + -.22940428 a001 + 0.22940428 a003 +q002 = 0.50000000 b001 + 0.50000000 b002 +q003 = -.16221332 b001 + 0.16221332 b002 + -.66885998 a001 + 0.66885998 a003 +q004 = 0.57735169 a001 + -.28867371 a002 + 0.57735169 a003 +******************************************************************************** + + Number of redundant coordinates: 5 + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 2 + Angles : 3 + Torsions : 0 + Out-of-plane angles : 0 + + + + Cartesian forces which will be relaxed hartree/bohr + + ATOM X Y Z + + C 0.0000000000 0.0000000000 0.0000000000 + HA 0.0023578092 -0.0016674141 0.0000000000 + HB 0.0000000000 0.0016674141 0.0023578092 + + **************************** + * Value of internal forces * + ---------------------------- + nrc001 0.00000 + nrc002 0.00578 + nrc003 0.00000 + nrc004 0.00000 + + + + *** Updating the molecular Hessian *** + + +Hessian update from points: 1 2 + + + ***************************************************************** + * Eigenvalues and Eigenvectors of the Hessian * + ***************************************************************** + + 1 2 3 4 + Eigenvalues 0.115023 0.123386 0.371175 0.473076 + + b001 -0.000041 0.000160 0.707107 0.707107 + b002 -0.000041 -0.000160 0.707107 -0.707107 + a001 0.577352 -0.707107 0.000034 0.000160 + a002 -0.577347 0.000000 -0.000034 0.000000 + a003 0.577352 0.707107 0.000034 -0.000160 + + + Force constant matrix + mat. size = 4x 4 + 0.436222180E+00-0.659630186E-11-0.107374805E+00 0.620172714E-13 +-0.659627410E-11 0.371175453E+00 0.195028305E-10 0.149045542E-04 +-0.107374805E+00 0.195027750E-10 0.160240620E+00-0.138325487E-12 + 0.620415576E-13 0.149045542E-04-0.138308140E-12 0.115022693E+00 + + -- Quartic line search failed, nonzero 2nd derivative + -- Cubic line search + Minimum found at --> 1.34334980401667 <-- + + + RS-RF Optimization + Iter alpha Sqrt(dqdq) StepMax EigVal + 1 1.00000 0.00001 0.42426 0.00000 + + Rational Function Optimization, Lambda= -2.310777437935589E-011 + + + Norm of the Step --> 1.632568901269405E-002 <-- + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.51561296 0.00000000 0.023424 0.023424 nrc002 0.047548 nrc002 -40.51616985 RS-RFO None 0 + 2 -40.51630228 -0.00068933 0.005776 0.005776 nrc002 0.016326 nrc002 -40.51634923 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.7301E-02 0.1200E-02 No + 0.5776E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.8163E-02 0.1800E-02 No + 0.5776E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 1.697115 -1.200027 0.000000 + HB 0.000000 1.200027 1.697115 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 0.898075 -0.635027 0.000000 + HB 0.000000 0.635027 0.898075 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.078524 0.000000 + 3 HA 2.078524 3.394230 0.000000 + 4 HB 2.078524 3.394209 3.394209 0.000000 + 5 HB 2.078524 3.394209 3.394209 3.394230 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.099908 0.000000 + 3 HA 1.099908 1.796149 0.000000 + 4 HB 1.099908 1.796138 1.796138 0.000000 + 5 HB 1.099908 1.796138 1.796138 1.796149 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0160 + + + CPU times: + 1 + + Elapsed times: + 1 + + Task statistic: + 1 + +--- Stop Module: slapaf at Fri Oct 7 14:27:45 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:27:45 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:27:46 2016 +*** +--- Start Module: seward at Fri Oct 7 14:27:46 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Basis Set 1 Label: C.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + CARBON (9s,4p,1d) -> [3s,2p,1d] + + + + + Basis Set 2 Label: H.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + HYDROGEN (4s,1p) -> [2s,1p] + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + Label Cartesian Coordinates / Bohr + + C 0.0000000000 0.0000000000 0.0000000000 + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + Label Cartesian Coordinates / Bohr + + HA 1.6971148998 -1.2000268416 0.0000000000 + HB 0.0000000000 1.2000268416 1.6971148998 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 HA 1.697115 -1.200027 0.000000 0.898075 -0.635027 0.000000 + 3 HA -1.697115 -1.200027 0.000000 -0.898075 -0.635027 0.000000 + 4 HB 0.000000 1.200027 1.697115 0.000000 0.635027 0.898075 + 5 HB 0.000000 1.200027 -1.697115 0.000000 0.635027 -0.898075 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.078524 0.000000 + 3 HA 2.078524 3.394230 0.000000 + 4 HB 2.078524 3.394209 3.394209 0.000000 + 5 HB 2.078524 3.394209 3.394209 3.394230 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.099908 0.000000 + 3 HA 1.099908 1.796149 0.000000 + 4 HB 1.099908 1.796138 1.796138 0.000000 + 5 HB 1.099908 1.796138 1.796138 1.796149 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 16.03130 + + Center of mass + X Y Z + 0.00000 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.00000 0.00000 0.00000 12.00000 + 1.69711 -1.20003 0.00000 1.00782 + -1.69711 -1.20003 0.00000 1.00782 + 0.00000 1.20003 1.69711 1.00782 + 0.00000 1.20003 -1.69711 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.2117E+05 + Y 0.0000E+00 0.2117E+05 + Z 0.0000E+00 0.0000E+00 0.2117E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.2117E+05 0.2117E+05 0.2117E+05 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.0000E+00 0.1000E+01 + Y 0.1000E+01 0.0000E+00 0.0000E+00 + Z 0.0000E+00 0.1000E+01 0.0000E+00 + + The Rotational Constants + (cm-1) (GHz) + 5.185 155.434 + 5.185 155.436 + 5.185 155.436 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: 1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 10.370 + E(J= 1,kappa= 0) = 10.370 + E(J= 1,kappa= 1) = 10.370 + + E(J= 2,kappa=-2) = 31.109 + E(J= 2,kappa=-1) = 31.109 + E(J= 2,kappa= 0) = 31.109 + E(J= 2,kappa= 1) = 31.109 + E(J= 2,kappa= 2) = 31.109 + + E(J= 3,kappa=-3) = 62.217 + E(J= 3,kappa=-2) = 62.217 + E(J= 3,kappa=-1) = 62.217 + E(J= 3,kappa= 0) = 62.217 + E(J= 3,kappa= 1) = 62.218 + E(J= 3,kappa= 2) = 62.218 + E(J= 3,kappa= 3) = 62.218 + + E(J= 4,kappa=-4) = 103.695 + E(J= 4,kappa=-3) = 103.695 + E(J= 4,kappa=-2) = 103.695 + E(J= 4,kappa=-1) = 103.695 + E(J= 4,kappa= 0) = 103.696 + E(J= 4,kappa= 1) = 103.696 + E(J= 4,kappa= 2) = 103.696 + E(J= 4,kappa= 3) = 103.696 + E(J= 4,kappa= 4) = 103.696 + + E(J= 5,kappa=-5) = 155.542 + E(J= 5,kappa=-4) = 155.542 + E(J= 5,kappa=-3) = 155.543 + E(J= 5,kappa=-2) = 155.543 + E(J= 5,kappa=-1) = 155.543 + E(J= 5,kappa= 0) = 155.543 + E(J= 5,kappa= 1) = 155.544 + E(J= 5,kappa= 2) = 155.544 + E(J= 5,kappa= 3) = 155.544 + E(J= 5,kappa= 4) = 155.544 + E(J= 5,kappa= 5) = 155.544 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:C.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 1 0.666500000D+04 0.000692 -0.000146 0.000000 + 2 0.100000000D+04 0.005329 -0.001154 0.000000 + 3 0.228000000D+03 0.027077 -0.005725 0.000000 + 4 0.647100000D+02 0.101718 -0.023312 0.000000 + 5 0.210600000D+02 0.274740 -0.063955 0.000000 + 6 0.749500000D+01 0.448564 -0.149981 0.000000 + 7 0.279700000D+01 0.285074 -0.127262 0.000000 + 8 0.521500000D+00 0.015204 0.544529 0.000000 + 9 0.159600000D+00 -0.003191 0.580496 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 10 0.943900000D+01 0.038109 0.000000 + 11 0.200200000D+01 0.209480 0.000000 + 12 0.545600000D+00 0.508557 0.000000 + 13 0.151700000D+00 0.468842 1.000000 + + Type + d + No. Exponent Contraction Coefficients + 14 0.550000000D+00 1.000000 + + + Basis set:H.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 15 0.130100000D+02 0.019685 0.000000 + 16 0.196200000D+01 0.137977 0.000000 + 17 0.444600000D+00 0.478148 0.000000 + 18 0.122000000D+00 0.501240 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 19 0.727000000D+00 1.000000 + + Number of primitives 54 + Number of basis functions 34 + + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C 1s 1 1 + 2 C 2s 1 1 + 3 C *s 1 1 + 4 C 2py 1 1 + 5 C *py 1 1 + 6 C *d0 1 1 + 7 C *d2+ 1 1 + 8 HA 1s 2 1 3 1 + 9 HA *s 2 1 3 1 + 10 HA *px 2 1 3 -1 + 11 HA *py 2 1 3 1 + 12 HB 1s 4 1 5 1 + 13 HB *s 4 1 5 1 + 14 HB *py 4 1 5 1 + 15 HB *pz 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 16 C 2px 1 1 + 17 C *px 1 1 + 18 C *d2- 1 1 + 19 HA 1s 2 1 3 -1 + 20 HA *s 2 1 3 -1 + 21 HA *px 2 1 3 1 + 22 HA *py 2 1 3 -1 + 23 HB *px 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 24 C 2pz 1 1 + 25 C *pz 1 1 + 26 C *d1- 1 1 + 27 HA *pz 2 1 3 1 + 28 HB 1s 4 1 5 -1 + 29 HB *s 4 1 5 -1 + 30 HB *py 4 1 5 -1 + 31 HB *pz 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 32 C *d1+ 1 1 + 33 HA *pz 2 1 3 -1 + 34 HB *px 4 1 5 -1 + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + Nuclear Potential Energy 13.31436643 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + SEWARD will use a sorting area of 155648 Words(Real*8) in the first phase (= 19 bins). + SEWARD will use a sorting area of 14400 Words(Real*8) in the second phase. + + + Integrals are written in MOLCAS2 format + Number of integrals written on Disk = 72829 + Number of nonzero integrals = 74753 + Packing accuracy = 0.1000E-11 + Highest disk address written 9796 + Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 2 ONEINT 1.01 0.00 1.96 0.04 18.58 + 11 RUNFILE 7.97 0.01 0.05 0.01 0.05 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 40 ORDINT 4.78 0.04 11.00 0.11 11.66 + 50 TEMP01 2.38 0.02 2.38 0.08 2.64 + 77 ONEINT 1.00 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.10 17.86 0.24 32.93 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.02 + k2 0.01 + Seward 0.12 + Communication 0.00 + + Elapsed times: + 1 + k4 0.04 + k2 0.01 + Seward 0.61 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 406. + +--- Stop Module: seward at Fri Oct 7 14:27:47 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:27:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:27:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:46 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 HA 0.89807 -0.63503 0.00000 + 3 HB 0.00000 0.63503 0.89807 + 4 HA -0.89807 -0.63503 0.00000 + 5 HB 0.00000 0.63503 -0.89807 + -------------------------------------------- + Nuclear repulsion energy = 13.314366 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 12 7 7 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 15 8 8 3 + Number of basis functions 15 8 8 3 + + Molecular charge 0.000 + + + Numerical integration parameters + ====================================== + Radial quadrature type: MHL + Size of radial grid: 75 + Lebedev angular grid: 29 + Angular grid prunned with the crowding factor: 3.00 + and fading factor: 6.00 + Screening threshold for integral computation: 0.10E-10 + Screening threshold for density computation: 0.10E-17 + Radial quadrature accuracy: 0.10E-24 + Maximum batch size : 128 + AO values are recomputed each iteration + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -40.51633998 -85.17687116 31.34616475 0.00E+00 0.17E-02* 0.12E-02* 0.57E+01 0.36E+02 NoneDa 0. + 2 -40.51634667 -85.15679948 31.32608637 -0.67E-05* 0.18E-02* 0.50E-03* 0.32E-01 0.11E-01 Damp 0. + 3 -40.51634570 -85.17804755 31.34733541 0.97E-06* 0.23E-02* 0.50E-03* 0.15E-01 0.11E-01 QNRc2D 0. + 4 -40.51634930 -85.16667659 31.33596086 -0.36E-05* 0.57E-05 0.43E-03* 0.77E-02 0.57E-02 QNRc2D 0. + 5 -40.51634930 -85.16666796 31.33595223 -0.72E-10 0.48E-06 0.39E-06 0.75E-04 0.92E-05 QNRc2D 0. + + Convergence after 5 Macro Iterations and 1 additional LS Iterations... + + + + This job can be restarted with the RESTART option! + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -40.5163492988 + One-electron energy -85.1666679612 + Two-electron energy 31.3359522281 + Nuclear repulsion energy 13.3143664343 + Kinetic energy (interpolated) 40.0619611986 + Virial theorem 1.0113421332 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000003879 + + + Integrated DFT Energy -5.5784841050 + Integrated number of electrons 10.00000794 + Integrated |grad| 35.85489242 + Total number of prunned grid points 14601 + Number of grid points per SO-integral 45259.0 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -10.1746 -0.6903 -0.3885 0.0730 0.1429 0.4137 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0061 -0.0248 0.0000 -0.0643 0.0000 0.0000 + 2 C 2s 0.0340 0.7640 0.0000 0.3297 0.0000 0.0000 + 3 C *s -0.0311 -0.2192 0.0000 1.9549 0.0000 0.0000 + 4 C 2py 0.0000 0.0000 -0.6569 0.0000 -0.5684 0.4449 + 5 C *py 0.0000 0.0000 0.1275 0.0000 -0.9963 -1.3144 + 6 C *d0 0.0000 0.0000 -0.0165 0.0000 0.0022 0.1159 + 7 C *d2+ 0.0000 0.0000 0.0095 0.0000 -0.0013 -0.0669 + 8 HA 1s -0.0036 0.4390 0.5353 -0.0860 -0.1744 -1.1554 + 9 HA *s 0.0049 -0.1745 -0.1246 -1.0803 -1.5768 0.7397 + 10 HA *px 0.0023 -0.0286 -0.0193 0.0001 -0.0032 -0.0378 + 11 HA *py -0.0016 0.0202 -0.0073 -0.0001 -0.0097 -0.0320 + 12 HB 1s -0.0036 0.4390 -0.5353 -0.0860 0.1744 1.1554 + 13 HB *s 0.0049 -0.1745 0.1246 -1.0803 1.5768 -0.7397 + 14 HB *py 0.0016 -0.0202 -0.0073 0.0001 -0.0097 -0.0320 + 15 HB *pz 0.0023 -0.0286 0.0193 0.0001 0.0032 0.0378 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.3885 0.1429 0.4137 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px -0.6569 0.5684 -0.4449 + 2 C *px 0.1275 0.9963 1.3145 + 3 C *d2- 0.0190 0.0026 0.1338 + 4 HA 1s -0.7571 -0.2467 -1.6339 + 5 HA *s 0.1762 -2.2299 1.0461 + 6 HA *px 0.0063 0.0074 0.0053 + 7 HA *py -0.0193 0.0032 0.0378 + 8 HB *px -0.0210 0.0119 0.0587 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.3885 0.1429 0.4137 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6569 0.5684 -0.4449 + 2 C *pz -0.1275 0.9963 1.3145 + 3 C *d1- 0.0190 -0.0026 -0.1338 + 4 HA *pz 0.0210 0.0119 0.0587 + 5 HB 1s 0.7571 -0.2467 -1.6339 + 6 HB *s -0.1762 -2.2299 1.0461 + 7 HB *py -0.0193 -0.0032 -0.0378 + 8 HB *pz -0.0063 0.0074 0.0053 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C HA HB + 1s 2.0123 1.2413 1.2413 + 2s 1.4931 0.0000 0.0000 + 2px 1.2210 0.0000 0.0000 + 2pz 1.2210 0.0000 0.0000 + 2py 1.2210 0.0000 0.0000 + *s -0.4254 -0.3023 -0.3023 + *px -0.2143 0.0134 0.0060 + *pz -0.2143 0.0060 0.0134 + *py -0.2143 0.0097 0.0097 + *d2+ 0.0023 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0068 0.0000 0.0000 + *d1- 0.0091 0.0000 0.0000 + *d2- 0.0091 0.0000 0.0000 + Total 6.1275 0.9681 0.9681 + + N-E -0.1275 0.0319 0.0319 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + C :E HA :E 0.998 + C :E HA :x 0.998 + C :E HB :E 0.998 + C :E HB :z 0.998 + + + Expectation values of various operators + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -10.00000000 + Total nuclear 10.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -11.95212862 0.00000000 0.00000000 -11.95203064 0.00000000 -11.95212862 + Total nuclear 5.76039797 0.00000000 0.00000000 5.76025768 0.00000000 5.76039797 + Total -6.19173066 0.00000000 0.00000000 -6.19177296 0.00000000 -6.19173066 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -0.00004899 0.00000000 0.00000000 0.00009798 0.00000000 -0.00004899 + Total nuclear 0.00007014 0.00000000 0.00000000 -0.00014028 0.00000000 0.00007014 + Total 0.00002115 0.00000000 0.00000000 -0.00004231 0.00000000 0.00002115 + + + Statistics and timing + --------------------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Part of the program CPU fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input processing : 0.02 0.01 + 2) Wave function optimization : 0.83 0.27 + Line Search Iterations (QNR steps) : 0.40 0.13 + a ) calculation of the density : 0.00 0.00 + b ) contraction with integrals : 0.82 0.26 + c ) acceleration of convergence : 0.00 0.00 + recursive BFGS (QNR steps) : 0.00 0.00 + d ) solution to Roothaan-Hall equations : 0.00 0.00 + d') rotate MOs C with U (QNR steps) : 0.00 0.00 + U=exp(kap) : 0.00 0.00 + via Taylor expansion (sin/cos) : 0.00 0.00 + via transformation to Schur basis : 0.00 0.00 + e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 + f ) other calculations : 0.00 0.00 + 3) Final processing (generation of outputs) : 2.25 0.73 + + T O T A L : 3.10 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 + 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 + 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 + 29 SOYVEC 0.00 0.00 0.00 0.01 0.00 + 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 + 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 + 36 GRADIENT 0.00 0.00 0.00 0.01 0.00 + 37 SODGRAD 0.00 0.00 0.00 0.00 0.00 + 38 SOXVEC 0.00 0.00 0.00 0.00 0.00 + 39 SODELTA 0.00 0.00 0.00 0.01 0.00 + 40 ORDINT 4.78 0.09 24.03 0.00 0.03 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + 88 NQGRID 29.22 0.71 0.46 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.81 26.49 0.03 0.04 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.00 + WfCtl 3.08 + SCF 3.10 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.00 + WfCtl 1.24 + SCF 1.35 + Communication 0.00 + + Task statistic: + 1 + Tasks 0. + SO_ShlQ 0. + Disksize 0. + +--- Stop Module: scf at Fri Oct 7 14:27:49 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:27:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:27:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C y 1 1 + 2 HA x 2 1 3 -1 + 3 HA y 2 1 3 1 + 4 HB y 4 1 5 1 + 5 HB z 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 6 C x 1 1 + 7 HA x 2 1 3 1 + 8 HA y 2 1 3 -1 + 9 HB x 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 10 C z 1 1 + 11 HA z 2 1 3 1 + 12 HB y 4 1 5 -1 + 13 HB z 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 14 HA z 2 1 3 -1 + 15 HB x 4 1 5 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + + DFT contribution computed for a moving grid. + + Conventional ERI gradients! + + Wavefunction type: KS-DFT + Functional type: B3LYP + + A total of 525087. entities were prescreened and 512466. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + C y -0.3721230E-12 + HA x -0.1052105E-05 + HA y 0.7357246E-06 + HB y -0.7357244E-06 + HB z -0.1052106E-05 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.05 0.01 0.05 0.01 0.05 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 88 NQGRID 29.22 0.71 0.46 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.74 1.03 0.01 0.05 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + Drvk2 0.01 + Drvh1 0.00 + Drvg1 0.17 + DrvDFT 0.38 + DrvRI 0.00 + Alaska 0.58 + Communication 0.00 + + Elapsed times: + 1 + Drvk2 0.01 + Drvh1 0.01 + Drvg1 0.18 + DrvDFT 0.56 + DrvRI 0.00 + Alaska 0.87 + Communication 0.00 + + Task statistic: + 1 + Tasks 1. + SO_ShlQ 406. + NPass 0. + +--- Stop Module: alaska at Fri Oct 7 14:27:51 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:27:51 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:27:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + -The origin of the hyper sphere is defined implicitly. + + Header from ONEINT: + ************* + * * + * * + * * + * * + ************* + + + + Symmetry Distinct Nuclear Coordinates / bohr + + ATOM X Y Z + + C 0.0000000000 0.0000000000 0.0000000000 + HA 1.6971148998 -1.2000268416 0.0000000000 + HB 0.0000000000 1.2000268416 1.6971148998 +Internal coordinate section + +******************************************************************************** + Auto-Defined Internal coordinates +-------------------------------------------------------------------------------- + Primitive Internal Coordinates: +b001 = Bond HA C +b002 = Bond HB C +a001 = Angle HA C HA(X) +a002 = Angle HA C HB +a003 = Angle HB C HB(Z) + Internal Coordinates: +q001 = 0.47352620 b001 + -.47352620 b002 + -.22703719 a001 + 0.22703719 a003 +q002 = 0.50000000 b001 + 0.50000000 b002 +q003 = -.16053953 b001 + 0.16053953 b002 + -.66966717 a001 + 0.66966717 a003 +q004 = 0.57735144 a001 + -.28867396 a002 + 0.57735144 a003 +******************************************************************************** + + Number of redundant coordinates: 5 + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 2 + Angles : 3 + Torsions : 0 + Out-of-plane angles : 0 + + + + Cartesian forces which will be relaxed hartree/bohr + + ATOM X Y Z + + C 0.0000000000 0.0000000000 0.0000000000 + HA 0.0000010521 -0.0000007357 0.0000000000 + HB 0.0000000000 0.0000007357 0.0000010521 + + **************************** + * Value of internal forces * + ---------------------------- + nrc001 0.00000 + nrc002 0.00000 + nrc003 0.00000 + nrc004 0.00000 + + + + *** Updating the molecular Hessian *** + + +Hessian update from points: 1 2 3 + + + ***************************************************************** + * Eigenvalues and Eigenvectors of the Hessian * + ***************************************************************** + + 1 2 3 4 + Eigenvalues 0.112114 0.120477 0.353620 0.466796 + + b001 -0.000008 0.000163 0.707107 0.707107 + b002 -0.000008 -0.000163 0.707107 -0.707107 + a001 0.577351 -0.707107 0.000006 0.000163 + a002 -0.577348 0.000000 -0.000006 0.000000 + a003 0.577351 0.707107 0.000006 -0.000163 + + + Force constant matrix + mat. size = 4x 4 + 0.431044789E+00 0.196266849E-11-0.105371354E+00 0.412235761E-12 + 0.196258523E-11 0.353619552E+00-0.354712587E-10 0.261463406E-05 +-0.105371354E+00-0.354712171E-10 0.156228583E+00 0.151851609E-13 + 0.412240965E-12 0.261463406E-05 0.152302637E-13 0.112113823E+00 + + -- Quartic line search failed, nonzero 2nd derivative + -- Cubic line search + Minimum found at --> 1.00044905305069 <-- + + + RS-RF Optimization + Iter alpha Sqrt(dqdq) StepMax EigVal + 1 1.00000 0.00000 0.60000 0.00000 + + Rational Function Optimization, Lambda= -2.367980838211581E-015 + + + Norm of the Step --> 7.332513724367741E-006 <-- + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.51561296 0.00000000 0.023424 0.023424 nrc002 0.047548 nrc002 -40.51616985 RS-RFO None 0 + 2 -40.51630228 -0.00068933 0.005776 0.005776 nrc002 0.016326 nrc002 -40.51634923 RS-RFO BFGS 0 + 3 -40.51634930 -0.00004702 0.000003 0.000003 nrc002 0.000007 nrc002 -40.51634930 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.3279E-05 0.1200E-02 Yes + 0.2568E-05 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3667E-05 0.1800E-02 Yes + 0.2568E-05 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 3 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 1.697118 -1.200029 0.000000 + HB 0.000000 1.200029 1.697118 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 0.898076 -0.635028 0.000000 + HB 0.000000 0.635028 0.898076 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.078528 0.000000 + 3 HA 2.078528 3.394236 0.000000 + 4 HB 2.078528 3.394215 3.394215 0.000000 + 5 HB 2.078528 3.394215 3.394215 3.394236 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.099910 0.000000 + 3 HA 1.099910 1.796152 0.000000 + 4 HB 1.099910 1.796141 1.796141 0.000000 + 5 HB 1.099910 1.796141 1.796141 1.796152 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0160 + + + Slapaf requests the last energy to be computed! + + + CPU times: + 1 + + Elapsed times: + 1 + + Task statistic: + 1 + +--- Stop Module: slapaf at Fri Oct 7 14:27:51 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:27:52 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:27:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Basis Set 1 Label: C.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + CARBON (9s,4p,1d) -> [3s,2p,1d] + + + + + Basis Set 2 Label: H.CC-PVDZ.... + Basis set is read from library:basis_library + Basis Set Reference(s): + T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + HYDROGEN (4s,1p) -> [2s,1p] + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + Label Cartesian Coordinates / Bohr + + C 0.0000000000 0.0000000000 0.0000000000 + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + Label Cartesian Coordinates / Bohr + + HA 1.6971179424 -1.2000288876 0.0000000000 + HB 0.0000000000 1.2000288876 1.6971179424 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 HA 1.697118 -1.200029 0.000000 0.898076 -0.635028 0.000000 + 3 HA -1.697118 -1.200029 0.000000 -0.898076 -0.635028 0.000000 + 4 HB 0.000000 1.200029 1.697118 0.000000 0.635028 0.898076 + 5 HB 0.000000 1.200029 -1.697118 0.000000 0.635028 -0.898076 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.078528 0.000000 + 3 HA 2.078528 3.394236 0.000000 + 4 HB 2.078528 3.394215 3.394215 0.000000 + 5 HB 2.078528 3.394215 3.394215 3.394236 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.099910 0.000000 + 3 HA 1.099910 1.796152 0.000000 + 4 HB 1.099910 1.796141 1.796141 0.000000 + 5 HB 1.099910 1.796141 1.796141 1.796152 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 16.03130 + + Center of mass + X Y Z + 0.00000 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.00000 0.00000 0.00000 12.00000 + 1.69712 -1.20003 0.00000 1.00782 + -1.69712 -1.20003 0.00000 1.00782 + 0.00000 1.20003 1.69712 1.00782 + 0.00000 1.20003 -1.69712 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.2117E+05 + Y 0.0000E+00 0.2117E+05 + Z 0.0000E+00 0.0000E+00 0.2117E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.2117E+05 0.2117E+05 0.2117E+05 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.1000E+01 0.0000E+00 + Y 0.1000E+01 0.0000E+00 0.0000E+00 + Z 0.0000E+00 0.0000E+00 0.1000E+01 + + The Rotational Constants + (cm-1) (GHz) + 5.185 155.434 + 5.185 155.436 + 5.185 155.436 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: 1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 10.369 + E(J= 1,kappa= 0) = 10.369 + E(J= 1,kappa= 1) = 10.370 + + E(J= 2,kappa=-2) = 31.108 + E(J= 2,kappa=-1) = 31.108 + E(J= 2,kappa= 0) = 31.109 + E(J= 2,kappa= 1) = 31.109 + E(J= 2,kappa= 2) = 31.109 + + E(J= 3,kappa=-3) = 62.217 + E(J= 3,kappa=-2) = 62.217 + E(J= 3,kappa=-1) = 62.217 + E(J= 3,kappa= 0) = 62.217 + E(J= 3,kappa= 1) = 62.217 + E(J= 3,kappa= 2) = 62.217 + E(J= 3,kappa= 3) = 62.217 + + E(J= 4,kappa=-4) = 103.695 + E(J= 4,kappa=-3) = 103.695 + E(J= 4,kappa=-2) = 103.695 + E(J= 4,kappa=-1) = 103.695 + E(J= 4,kappa= 0) = 103.695 + E(J= 4,kappa= 1) = 103.695 + E(J= 4,kappa= 2) = 103.696 + E(J= 4,kappa= 3) = 103.696 + E(J= 4,kappa= 4) = 103.696 + + E(J= 5,kappa=-5) = 155.542 + E(J= 5,kappa=-4) = 155.542 + E(J= 5,kappa=-3) = 155.542 + E(J= 5,kappa=-2) = 155.542 + E(J= 5,kappa=-1) = 155.543 + E(J= 5,kappa= 0) = 155.543 + E(J= 5,kappa= 1) = 155.543 + E(J= 5,kappa= 2) = 155.543 + E(J= 5,kappa= 3) = 155.543 + E(J= 5,kappa= 4) = 155.543 + E(J= 5,kappa= 5) = 155.543 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:C.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 1 0.666500000D+04 0.000692 -0.000146 0.000000 + 2 0.100000000D+04 0.005329 -0.001154 0.000000 + 3 0.228000000D+03 0.027077 -0.005725 0.000000 + 4 0.647100000D+02 0.101718 -0.023312 0.000000 + 5 0.210600000D+02 0.274740 -0.063955 0.000000 + 6 0.749500000D+01 0.448564 -0.149981 0.000000 + 7 0.279700000D+01 0.285074 -0.127262 0.000000 + 8 0.521500000D+00 0.015204 0.544529 0.000000 + 9 0.159600000D+00 -0.003191 0.580496 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 10 0.943900000D+01 0.038109 0.000000 + 11 0.200200000D+01 0.209480 0.000000 + 12 0.545600000D+00 0.508557 0.000000 + 13 0.151700000D+00 0.468842 1.000000 + + Type + d + No. Exponent Contraction Coefficients + 14 0.550000000D+00 1.000000 + + + Basis set:H.CC-PVDZ......... + + Type + s + No. Exponent Contraction Coefficients + 15 0.130100000D+02 0.019685 0.000000 + 16 0.196200000D+01 0.137977 0.000000 + 17 0.444600000D+00 0.478148 0.000000 + 18 0.122000000D+00 0.501240 1.000000 + + Type + p + No. Exponent Contraction Coefficients + 19 0.727000000D+00 1.000000 + + Number of primitives 54 + Number of basis functions 34 + + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C 1s 1 1 + 2 C 2s 1 1 + 3 C *s 1 1 + 4 C 2py 1 1 + 5 C *py 1 1 + 6 C *d0 1 1 + 7 C *d2+ 1 1 + 8 HA 1s 2 1 3 1 + 9 HA *s 2 1 3 1 + 10 HA *px 2 1 3 -1 + 11 HA *py 2 1 3 1 + 12 HB 1s 4 1 5 1 + 13 HB *s 4 1 5 1 + 14 HB *py 4 1 5 1 + 15 HB *pz 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 16 C 2px 1 1 + 17 C *px 1 1 + 18 C *d2- 1 1 + 19 HA 1s 2 1 3 -1 + 20 HA *s 2 1 3 -1 + 21 HA *px 2 1 3 1 + 22 HA *py 2 1 3 -1 + 23 HB *px 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 24 C 2pz 1 1 + 25 C *pz 1 1 + 26 C *d1- 1 1 + 27 HA *pz 2 1 3 1 + 28 HB 1s 4 1 5 -1 + 29 HB *s 4 1 5 -1 + 30 HB *py 4 1 5 -1 + 31 HB *pz 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 32 C *d1+ 1 1 + 33 HA *pz 2 1 3 -1 + 34 HB *px 4 1 5 -1 + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + Nuclear Potential Energy 13.31434295 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + SEWARD will use a sorting area of 155648 Words(Real*8) in the first phase (= 19 bins). + SEWARD will use a sorting area of 14400 Words(Real*8) in the second phase. + + + Integrals are written in MOLCAS2 format + Number of integrals written on Disk = 72829 + Number of nonzero integrals = 74753 + Packing accuracy = 0.1000E-11 + Highest disk address written 9796 + Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 2 ONEINT 1.01 0.00 1.96 0.04 18.58 + 11 RUNFILE 7.97 0.01 0.05 0.01 0.05 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 40 ORDINT 4.78 0.04 11.00 0.11 11.66 + 50 TEMP01 2.38 0.02 2.38 0.08 2.64 + 77 ONEINT 1.00 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.10 17.86 0.24 32.93 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:27:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:53 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 HA 0.89808 -0.63503 0.00000 + 3 HB 0.00000 0.63503 0.89808 + 4 HA -0.89808 -0.63503 0.00000 + 5 HB 0.00000 0.63503 -0.89808 + -------------------------------------------- + Nuclear repulsion energy = 13.314343 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 12 7 7 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 15 8 8 3 + Number of basis functions 15 8 8 3 + + Molecular charge 0.000 + + + Numerical integration parameters + ====================================== + Radial quadrature type: MHL + Size of radial grid: 75 + Lebedev angular grid: 29 + Angular grid prunned with the crowding factor: 3.00 + and fading factor: 6.00 + Screening threshold for integral computation: 0.10E-10 + Screening threshold for density computation: 0.10E-17 + Radial quadrature accuracy: 0.10E-24 + Maximum batch size : 128 + AO values are recomputed each iteration + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -40.51634930 -85.16662648 31.33593423 0.00E+00 0.80E-06 0.52E-06 0.57E+01 0.36E+02 NoneDa 0. + 2 -40.51634930 -85.16661835 31.33592610 -0.15E-11 0.77E-06 0.24E-06 0.12E-04 0.41E-05 Damp 0. + + Convergence after 2 Macro Iterations and 0 additional LS Iterations... + + + + This job can be restarted with the RESTART option! + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -40.5163492988 + One-electron energy -85.1666183508 + Two-electron energy 31.3359260981 + Nuclear repulsion energy 13.3143429539 + Kinetic energy (interpolated) 40.0619496218 + Virial theorem 1.0113424255 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000007673 + Max non-diagonal Fock matrix element 0.0000002359 + + + Integrated DFT Energy -5.5784818161 + Integrated number of electrons 10.00000794 + Integrated |grad| 35.85488842 + Total number of prunned grid points 14601 + Number of grid points per SO-integral 45259.0 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -10.1746 -0.6903 -0.3885 0.0730 0.1429 0.4137 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0061 -0.0248 0.0000 -0.0643 0.0000 0.0000 + 2 C 2s 0.0340 0.7640 0.0000 0.3297 0.0000 0.0000 + 3 C *s -0.0311 -0.2192 0.0000 1.9549 0.0000 0.0000 + 4 C 2py 0.0000 0.0000 -0.6569 0.0000 -0.5684 0.4449 + 5 C *py 0.0000 0.0000 0.1274 0.0000 -0.9963 -1.3144 + 6 C *d0 0.0000 0.0000 -0.0165 0.0000 0.0022 0.1159 + 7 C *d2+ 0.0000 0.0000 0.0095 0.0000 -0.0013 -0.0669 + 8 HA 1s -0.0036 0.4390 0.5353 -0.0860 -0.1744 -1.1554 + 9 HA *s 0.0049 -0.1745 -0.1246 -1.0803 -1.5768 0.7397 + 10 HA *px 0.0023 -0.0286 -0.0193 0.0001 -0.0032 -0.0378 + 11 HA *py -0.0016 0.0202 -0.0073 -0.0001 -0.0097 -0.0320 + 12 HB 1s -0.0036 0.4390 -0.5353 -0.0860 0.1744 1.1554 + 13 HB *s 0.0049 -0.1745 0.1246 -1.0803 1.5768 -0.7397 + 14 HB *py 0.0016 -0.0202 -0.0073 0.0001 -0.0097 -0.0320 + 15 HB *pz 0.0023 -0.0286 0.0193 0.0001 0.0032 0.0378 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.3885 0.1429 0.4137 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px -0.6569 0.5684 -0.4449 + 2 C *px 0.1275 0.9963 1.3144 + 3 C *d2- 0.0190 0.0026 0.1338 + 4 HA 1s -0.7571 -0.2467 -1.6339 + 5 HA *s 0.1762 -2.2299 1.0461 + 6 HA *px 0.0063 0.0074 0.0053 + 7 HA *py -0.0193 0.0032 0.0378 + 8 HB *px -0.0210 0.0119 0.0587 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.3885 0.1429 0.4137 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6569 0.5684 -0.4449 + 2 C *pz -0.1275 0.9963 1.3144 + 3 C *d1- 0.0190 -0.0026 -0.1338 + 4 HA *pz 0.0210 0.0119 0.0587 + 5 HB 1s 0.7571 -0.2467 -1.6339 + 6 HB *s -0.1762 -2.2299 1.0461 + 7 HB *py -0.0193 -0.0032 -0.0378 + 8 HB *pz -0.0063 0.0074 0.0053 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C HA HB + 1s 2.0123 1.2413 1.2413 + 2s 1.4931 0.0000 0.0000 + 2px 1.2210 0.0000 0.0000 + 2pz 1.2210 0.0000 0.0000 + 2py 1.2210 0.0000 0.0000 + *s -0.4254 -0.3023 -0.3023 + *px -0.2143 0.0134 0.0060 + *pz -0.2143 0.0060 0.0134 + *py -0.2143 0.0097 0.0097 + *d2+ 0.0023 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0068 0.0000 0.0000 + *d1- 0.0091 0.0000 0.0000 + *d2- 0.0091 0.0000 0.0000 + Total 6.1275 0.9681 0.9681 + + N-E -0.1275 0.0319 0.0319 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + C :E HA :E 0.998 + C :E HA :x 0.998 + C :E HB :E 0.998 + C :E HB :z 0.998 + + + Expectation values of various operators + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -10.00000000 + Total nuclear 10.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 0.00000000 + Total nuclear 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 + Total 0.00000000 0.00000000 0.00000000 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -11.95214662 0.00000000 0.00000000 -11.95204792 0.00000000 -11.95214662 + Total nuclear 5.76041862 0.00000000 0.00000000 5.76027732 0.00000000 5.76041862 + Total -6.19172800 0.00000000 0.00000000 -6.19177060 0.00000000 -6.19172800 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -0.00004935 0.00000000 0.00000000 0.00009869 0.00000000 -0.00004935 + Total nuclear 0.00007065 0.00000000 0.00000000 -0.00014130 0.00000000 0.00007065 + Total 0.00002130 0.00000000 0.00000000 -0.00004260 0.00000000 0.00002130 + + + Statistics and timing + --------------------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Part of the program CPU fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input processing : 0.02 0.01 + 2) Wave function optimization : 0.29 0.13 + Line Search Iterations (QNR steps) : 0.00 0.00 + a ) calculation of the density : 0.00 0.00 + b ) contraction with integrals : 0.28 0.12 + c ) acceleration of convergence : 0.00 0.00 + recursive BFGS (QNR steps) : 0.00 0.00 + d ) solution to Roothaan-Hall equations : 0.00 0.00 + d') rotate MOs C with U (QNR steps) : 0.00 0.00 + U=exp(kap) : 0.00 0.00 + via Taylor expansion (sin/cos) : 0.00 0.00 + via transformation to Schur basis : 0.00 0.00 + e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 + f ) other calculations : 0.00 0.00 + 3) Final processing (generation of outputs) : 1.85 0.80 + + T O T A L : 2.30 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 + 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 + 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 + 29 SOYVEC 0.00 0.00 0.00 0.00 0.00 + 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 + 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 + 36 GRADIENT 0.00 0.00 0.00 0.00 0.00 + 37 SODGRAD 0.00 0.00 0.00 0.00 0.00 + 38 SOXVEC 0.00 0.00 0.00 0.00 0.00 + 39 SODELTA 0.00 0.00 0.00 0.00 0.00 + 40 ORDINT 4.78 0.03 8.03 0.00 0.03 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + 88 NQGRID 29.22 0.71 0.46 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.75 10.49 0.01 0.04 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + +--- Stop Module: last_energy at Fri Oct 7 14:27:54 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:27:55 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:27:55 2016 /rc=0 --- diff --git a/test/examples/test018.input.out b/test/examples/test018.input.out new file mode 100644 index 0000000000000000000000000000000000000000..04550a20ba301991815a06e0fcee4fc54ad4283c --- /dev/null +++ b/test/examples/test018.input.out @@ -0,0 +1,3624 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test018.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test018.input.17674 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:27:55 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Title + NH3, pyramidal + Symmetry + Y + PkThrs + 1.0E-10 + SDipole + Basis Set + N.ANO-S...3s2p. + N -.0182465710 .0000000000 .1530787903 + End of Basis + Basis set + H.ANO-S...2s. + H1 2.0029049346 .0000000000 -.7247443064 + H2 -.9431621088 1.6403731641 -.7010927419 + End of Basis + >>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< + &SCF &END + Title + NH3, pyramidal + Occupied + 4 1 + Iterations + 40 + >>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< + &RASSCF &END + Title + NH3, pyramidal + Symmetry + 1 + Spin + 1 + Nactel + 8 0 0 + CIROOT + 1 1 + 1 + INACTIVE ORBITALS + 1 0 + RAS2 ORBITALS + 5 2 + ITER + 40,20 + CIMX + 20 + &ALASKA &END + &SLAPAF &END + Internal coordinates + r1 + Bond N H1 + r2 + Bond N H2 + t1 + Angle H1 N H2 + t2 + Angle H2 N H2(Y) + Vary + b + 1.0 r1 + 1.0 r2 + a + 1.0 t1 + 1.0 t2 + Fixed + b + 1.0 r1 - 1.0 r2 + a + 1.0 t1 - 1.0 t2 + End of internal + Iterations + 20 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + >>RM $Project.RasOrb + >>RM $Project.RunFile + &SEWARD &END + Title + NH3, pyramidal + Symmetry + Y + PkThrs + 1.0E-10 + SDipole + Basis Set + N.ANO-S...3s2p. + N .0000000000 .0000000000 .2421147853 + End of Basis + Basis set + H.ANO-S...2s. + H1 1.7774473205 .0000000000 -.5649344992 + H2 -.8887236786 1.5393145229 -.5649344990 + End of Basis + &GUESSORB &END + &RASSCF &END + Title + NH3, pyramidal + Symmetry + 1 + Spin + 1 + Nactel + 8 0 0 + CIROOT + 1 1 + 1 + INACTIVE ORBITALS + 1 0 + RAS2 ORBITALS + 5 2 + LumOrb + ITER + 40,20 + CIMX + 20 + &CASPT2 &END + Title + NH3 + MaxIterations + 20 + IPEA + 0.0 + &MOTRA &END + Title + NH3 + JobIph + &GUGA &END + Title + NH3 + Electrons + 8 + Spin + 1 + Symmetry + 2 + Inactive + 1 0 + Active + 3 1 + CiAll + 1 + &MRCI &END + Title + NH3 + SDCI + &MRCI &END + Title + NH3 + ACPF + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:27:55 2016 +--- Start Module: seward at Fri Oct 7 14:27:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:27:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Velocity integrals + Two-Electron Repulsion integrals + + Title: + NH3, pyramidal + + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + + + Character Table for Cs + + E s(xz) + a' 1 1 x, z, xz, Ry + a" 1 -1 y, xy, Rz, yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:N.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:H.ANO-S...2S...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 N -0.018247 0.000000 0.153079 -0.009656 0.000000 0.081006 + 2 H1 2.002905 0.000000 -0.724744 1.059892 0.000000 -0.383518 + 3 H2 -0.943162 1.640373 -0.701093 -0.499100 0.868048 -0.371002 + 4 H2 -0.943162 -1.640373 -0.701093 -0.499100 -0.868048 -0.371002 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 2.203549 0.000000 + 3 H2 2.067825 3.372046 0.000000 + 4 H2 2.067825 3.372046 3.280746 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.166068 0.000000 + 3 H2 1.094246 1.784410 0.000000 + 4 H2 1.094246 1.784410 1.736096 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 N 3 H2 104.22 + 2 H1 1 N 4 H2 104.22 + 3 H2 1 N 4 H2 104.99 + + + Nuclear Potential Energy 10.84501200 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 11 4 + +--- Stop Module: seward at Fri Oct 7 14:27:56 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:27:57 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:27:57 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + NH3, pyramidal + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:56 2016 + + + Title: + NH3, pyramidal + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N -0.00966 0.00000 0.08101 + 2 H1 1.05989 0.00000 -0.38352 + 3 H2 -0.49910 0.86805 -0.37100 + 4 H2 -0.49910 -0.86805 -0.37100 + -------------------------------------------- + Nuclear repulsion energy = 10.845012 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 4 1 + Secondary orbitals 7 3 + Deleted orbitals 0 0 + Total number of orbitals 11 4 + Number of basis functions 11 4 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 40 + Maximum number of NDDO SCF iterations 40 + Maximum number of HF SCF iterations 40 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -56.02565086 -97.06848533 30.19782246 0.00E+00 0.25E+00* 0.13E+00* 0.41E+01 0.21E+02 NoneDa 0. + 2 -56.13224184 -97.30866152 30.33140767 -0.11E+00* 0.59E-01* 0.36E-01* 0.71E+00 0.22E+00 Damp 0. + 3 -56.13856250 -97.32318198 30.33960747 -0.63E-02* 0.13E-01* 0.36E-01* 0.10E+00 0.55E-01 QNRc2D 0. + 4 -56.13909041 -97.33022326 30.34612084 -0.53E-03* 0.68E-02* 0.24E-02* 0.77E-02 0.16E-02 QNRc2D 0. + 5 -56.13915773 -97.32287155 30.33870181 -0.67E-04* 0.16E-02* 0.46E-03* 0.45E-02 0.37E-02 QNRc2D 0. + 6 -56.13915993 -97.32900616 30.34483422 -0.22E-05* 0.68E-03* 0.30E-03* 0.25E-02 0.14E-02 QNRc2D 0. + 7 -56.13916054 -97.32526650 30.34109395 -0.61E-06* 0.14E-03* 0.42E-04 0.52E-03 0.64E-03 QNRc2D 0. + 8 -56.13916056 -97.32517974 30.34100717 -0.17E-07* 0.19E-04 0.67E-05 0.55E-04 0.32E-04 QNRc2D 0. + 9 -56.13916056 -97.32520100 30.34102843 -0.57E-09 0.74E-05 0.27E-05 0.16E-04 0.23E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -56.1391605626 + One-electron energy -97.3252009960 + Two-electron energy 30.3410284285 + Nuclear repulsion energy 10.8450120050 + Kinetic energy (interpolated) 55.8626023703 + Virial theorem 1.0049506858 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000026765 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 8 + Energy -15.5759 -1.1163 -0.5880 -0.4325 0.0916 0.2711 0.3255 0.3537 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 1s 1.0000 0.0228 0.0034 -0.0207 0.1301 0.0178 0.0218 -0.0419 + 2 N 2s 0.0008 -0.7693 0.0468 -0.4086 1.0954 0.0951 0.1646 -0.3779 + 3 N 3s -0.0005 0.0141 0.0135 -0.0341 0.3949 0.0420 0.0843 -0.1819 + 4 N 2px 0.0000 0.0158 0.6361 0.0201 0.0602 -1.3123 -0.6692 -0.1391 + 5 N 3px 0.0000 -0.0026 -0.0397 0.0042 0.0331 -0.7405 -1.3587 -0.2906 + 6 N 2pz -0.0012 0.1185 0.0223 -0.8806 -0.3544 -0.0016 -0.0351 0.0349 + 7 N 3pz 0.0009 -0.0285 -0.0058 -0.0738 -0.1513 -0.0166 -0.2266 1.0556 + 8 H1 1s 0.0002 -0.1402 0.4430 0.1381 -0.5925 1.9735 0.9629 0.4608 + 9 H1 2s -0.0001 0.0295 -0.0632 -0.0136 -0.3758 1.2092 0.2714 0.1008 + 10 H2 1s 0.0003 -0.2205 -0.3111 0.1694 -0.7577 -1.4307 -0.8343 0.1702 + 11 H2 2s 0.0000 0.0625 0.0463 -0.0186 -0.4934 -0.9199 -0.2384 -0.0067 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 2 3 + Energy -0.6088 0.2917 0.3178 + Occ. No. 2.0000 0.0000 0.0000 + + 1 N 2py -0.6335 -1.1418 -1.0646 + 2 N 3py 0.0516 -0.4302 -1.5785 + 3 H2 1s -0.5360 2.2103 2.0045 + 4 H2 2s 0.0915 1.5003 0.8405 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N H1 H2 + 1s 2.0000 0.7480 0.7319 + 2s 1.6710 0.0193 0.0274 + 2px 1.1652 0.0000 0.0000 + 2pz 1.7272 0.0000 0.0000 + 2py 1.1679 0.0000 0.0000 + 3s -0.0093 0.0000 0.0000 + 3px -0.0120 0.0000 0.0000 + 3pz 0.0168 0.0000 0.0000 + 3py -0.0130 0.0000 0.0000 + Total 7.7140 0.7673 0.7593 + + N-E -0.7140 0.2327 0.2407 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + N H1 H2 + Nuclear 7.0000 1.0000 1.0000 + Electronic -7.6290 -0.7999 -0.7855 + + Total -0.6290 0.2001 0.2145 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + N :E H1 :E 1.000 | N :E H2 :E 1.000 + N :E H2 :y 1.000 | + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 6.000 electrons involved in 3 bonds. + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0018 Y= 0.0000 Z= -2.4110 Total= 2.4110 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0043 0.0000 0.0000 + XX= -6.8110 XY= 0.0000 XZ= 0.0049 YY= -6.8450 + YZ= 0.0000 ZZ= -10.0117 + In traceless form (Debye*Ang) + XX= 1.6173 XY= 0.0000 XZ= 0.0073 YY= 1.5664 + YZ= 0.0000 ZZ= -3.1837 +--- Stop Module: scf at Fri Oct 7 14:27:57 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:27:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:27:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + NH3, pyramidal + Integrals generated by seward 4.2.0 , Fri Oct 7 14:27:56 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N -0.00966 0.00000 0.08101 + 2 H1 1.05989 0.00000 -0.38352 + 3 H2 -0.49910 0.86805 -0.37100 + 4 H2 -0.49910 -0.86805 -0.37100 + -------------------------------------------- + Nuclear repulsion energy = 10.845012 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 7 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 5 2 + RAS1 orbitals 0 0 + RAS2 orbitals 5 2 + RAS3 orbitals 0 0 + Secondary orbitals 5 2 + Deleted orbitals 0 0 + Number of basis functions 11 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 40 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Orbitals from runfile: scf orbitals + The MO-coefficients are taken from scf orbitals on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 5 of symmetry 1 MO space 2 weight is 0.247338 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 9 of symmetry 1 MO space 3 weight is 0.466476 + 1 1 20 1 -56.16289066 0.00E+00 -0.73E+00* 1 4 2 -0.18E-01* 0.00 0.00 SX NO 0.00 + 2 4 9 1 -56.22248477 -0.60E-01* -0.11E+00* 4 11 1 0.13E-01* 0.00 0.00 SX NO 0.00 + 3 3 9 1 -56.22651549 -0.40E-02* 0.36E-01 1 4 2 0.58E-02* 0.00 0.00 SX NO 0.00 + 4 3 9 1 -56.22708781 -0.57E-03* 0.15E-01 1 4 2 0.32E-02* 0.00 0.00 SX NO 0.00 + 5 3 9 1 -56.22720435 -0.12E-03* 0.13E-01 1 4 2 0.15E-02* 0.00 1.92 LS YES 0.00 + 6 3 9 1 -56.22723883 -0.34E-04* 0.37E-02 4 9 1 0.43E-03* 0.00 1.05 QN YES 0.00 + 7 3 9 1 -56.22724351 -0.47E-05* 0.37E-02 4 9 1 0.33E-03* 0.00 2.00 LS YES 0.00 + 8 3 8 1 -56.22724509 -0.16E-05* -0.11E-02 1 5 1 -0.24E-03* 0.00 1.01 QN YES 0.00 + 9 3 8 1 -56.22724553 -0.44E-06* -0.56E-03 1 5 1 -0.10E-03* 0.00 1.53 LS YES 0.00 + 10 3 7 1 -56.22724559 -0.60E-07* 0.39E-03 1 11 1 0.41E-04 0.00 1.00 QN YES 0.00 + 11 3 7 1 -56.22724562 -0.28E-07* -0.13E-03 3 10 1 0.17E-04 0.00 1.32 QN YES 0.00 + 12 2 4 1 -56.22724562 -0.29E-08 -0.45E-04 1 5 1 0.52E-05 0.00 1.14 QN YES 0.00 + Convergence after 12 iterations + 13 1 4 1 -56.22724562 -0.20E-09 -0.45E-04 2 9 1 -0.11E-05 0.00 1.14 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.227246 + conf/sym 11111 22 Coeff Weight + 4 22200 20 0.97431 0.94928 + 6 22200 02 -0.08303 0.00689 + 31 u22d0 ud 0.06967 0.00485 + 33 u22u0 dd -0.06750 0.00456 + 76 20202 20 -0.11793 0.01391 + 98 02220 20 -0.07026 0.00494 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.972287 1.960596 1.996744 0.031658 0.039519 + sym 2: 1.966800 0.032396 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 7 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 5 2 + RAS1 orbitals 0 0 + RAS2 orbitals 5 2 + RAS3 orbitals 0 0 + Secondary orbitals 5 2 + Deleted orbitals 0 0 + Number of basis functions 11 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -56.22724562 + RASSCF energy for state 1 -56.22724562 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.369E-04 + Max non-diagonal density matrix element -0.446E-04 + Maximum BLB matrix element -0.108E-05 + (orbital pair 2, 9 in symmetry 1) + Norm of electronic gradient 0.310E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -56.22724562 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a' + + + Orbital 1 2 3 4 5 6 + Energy -15.5376 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9723 1.9606 1.9967 0.0317 0.0395 + + 1 N 1s 0.9990 0.0326 -0.0057 -0.0446 0.0749 -0.0366 + 2 N 2s -0.0362 -0.2351 0.0734 -0.8426 0.7471 -0.4053 + 3 N 3s -0.0014 0.0514 -0.0030 -0.0200 -0.0961 0.0490 + 4 N 2px -0.0003 0.1679 0.5990 -0.0052 -0.4542 -0.7656 + 5 N 3px 0.0002 -0.0203 -0.0588 0.0029 0.1457 0.2358 + 6 N 2pz -0.0243 0.6553 -0.1898 -0.5488 -0.4766 0.2728 + 7 N 3pz -0.0021 0.0194 -0.0135 -0.0693 0.2734 -0.1452 + 8 H1 1s -0.0004 -0.0780 0.5082 -0.0086 -0.0453 0.9584 + 9 H1 2s 0.0006 0.0126 -0.0560 0.0151 0.0056 -0.1341 + 10 H2 1s 0.0000 -0.3786 -0.2325 -0.0021 -0.9749 -0.0922 + 11 H2 2s 0.0014 0.0618 0.0230 0.0301 0.1602 0.0108 + + + + Molecular orbitals for symmetry species 2: a" + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9668 0.0324 + + 1 N 2py -0.6190 -0.9071 + 2 N 3py 0.0716 0.2895 + 3 H2 1s -0.5650 1.0162 + 4 H2 2s 0.0758 -0.1631 + + Von Neumann Entropy (Root 1) = 0.37698 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N H1 H2 + 1s 2.0000 0.7974 0.7782 + 2s 1.6654 0.0138 0.0202 + 2px 1.1270 0.0000 0.0000 + 2pz 1.6843 0.0000 0.0000 + 2py 1.1301 0.0000 0.0000 + 3s -0.0127 0.0000 0.0000 + 3px -0.0110 0.0000 0.0000 + 3pz 0.0200 0.0000 0.0000 + 3py -0.0110 0.0000 0.0000 + Total 7.5920 0.8112 0.7984 + + N-E -0.5920 0.1888 0.2016 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.0200 Y= 0.0000 Z= -2.2169 Total= 2.2170 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0043 0.0000 0.0000 + XX= -6.8846 XY= 0.0000 XZ= 0.0047 YY= -6.9043 + YZ= 0.0000 ZZ= -9.9309 + In traceless form (Debye*Ang) + XX= 1.5330 XY= 0.0000 XZ= 0.0071 YY= 1.5035 + YZ= 0.0000 ZZ= -3.0364 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + N H1 H2 + Nuclear 7.0000 1.0000 1.0000 + Electronic -7.5814 -0.8164 -0.8011 + + Total -0.5814 0.1836 0.1989 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + N :E H1 :E 0.985 | N :E H2 :E 0.987 + N :E H2 :y 0.987 | + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 5.917 electrons involved in 3 bonds. + The remaining 0.083 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:27:59 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:00 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:28:00 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a' + Basis function(s) of irrep: x, z, xz, Ry + + Basis Label Type Center Phase + 1 N x 1 1 + 2 N z 1 1 + 3 H1 x 2 1 + 4 H1 z 2 1 + 5 H2 x 3 1 4 1 + 6 H2 y 3 1 4 -1 + 7 H2 z 3 1 4 1 + + Irreducible representation : a" + Basis function(s) of irrep: y, xy, Rz, yz, Rx, I + + Basis Label Type Center Phase + 8 N y 1 1 + 9 H1 y 2 1 + 10 H2 x 3 1 4 -1 + 11 H2 y 3 1 4 1 + 12 H2 z 3 1 4 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: CASSCF + + A total of 528753. entities were prescreened and 516249. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a' + + N x -0.2918084E-01 + N z 0.4542419E-01 + H1 x 0.5349852E-01 + H1 z -0.2315221E-01 + H2 x -0.1215884E-01 + H2 y 0.2079360E-01 + H2 z -0.1113599E-01 + +--- Stop Module: alaska at Fri Oct 7 14:28:01 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:01 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:28:01 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 20 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guess is approximated by Guess_H. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in user supplied internal coordinates. + + + Following internal coordinates are fixed + +B with a gradient of -0.275E-01 is frozen and the gradient is annihilated +A with a gradient of -0.837E-03 is frozen and the gradient is annihilated + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -56.22724562 0.00000000 0.090263-0.073462 B -0.131266 B -56.23206764 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.6365E-01 0.1200E-02 No + 0.6383E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.9249E-01 0.1800E-02 No + 0.7346E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + N 0.010212 0.000000 0.130641 + H1 1.924074 0.000000 -0.708816 + H2 -0.892790 1.596137 -0.694583 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + N 0.005404 0.000000 0.069132 + H1 1.018176 0.000000 -0.375089 + H2 -0.472444 0.844640 -0.367558 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 2.089869 0.000000 + 3 H2 2.010985 3.237681 0.000000 + 4 H2 2.010985 3.237681 3.192275 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.105911 0.000000 + 3 H2 1.064168 1.713307 0.000000 + 4 H2 1.064168 1.713307 1.689279 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 N 3 H2 104.26 + 2 H1 1 N 4 H2 104.26 + 3 H2 1 N 4 H2 105.07 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0447 + +--- Stop Module: slapaf at Fri Oct 7 14:28:01 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:28:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 14:28:02 2016 +*** +--- Start Module: seward at Fri Oct 7 14:28:02 2016 +--- Stop Module: seward at Fri Oct 7 14:28:03 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:28:04 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.234681 + conf/sym 11111 22 Coeff Weight + 4 22200 20 -0.97758 0.95567 + 6 22200 02 0.07966 0.00635 + 31 u22d0 ud -0.06474 0.00419 + 33 u22u0 dd 0.06051 0.00366 + 76 20202 20 0.10256 0.01052 + 98 02220 20 0.06545 0.00428 +--- Stop Module: rasscf at Fri Oct 7 14:28:05 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:06 2016 +--- Stop Module: alaska at Fri Oct 7 14:28:07 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:07 2016 + + Following internal coordinates are fixed + +B with a gradient of -0.215E-01 is frozen and the gradient is annihilated +A with a gradient of 0.394E-03 is frozen and the gradient is annihilated + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -56.22724562 0.00000000 0.090263-0.073462 B -0.131266 B -56.23206764 RS-RFO None 0 + 2 -56.23468050 -0.00743488 0.051834-0.037589 B -0.117422 B -56.23714258 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.5328E-01 0.1200E-02 No + 0.3665E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.7284E-01 0.1800E-02 No + 0.3759E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + N 0.030352 0.000000 0.082239 + H1 1.863650 0.000000 -0.687094 + H2 -0.852506 1.581138 -0.667904 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + N 0.016062 0.000000 0.043519 + H1 0.986201 0.000000 -0.363594 + H2 -0.451127 0.836702 -0.353439 + +--- Stop Module: slapaf at Fri Oct 7 14:28:07 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:28:08 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:28:08 2016 +*** +--- Start Module: seward at Fri Oct 7 14:28:08 2016 +--- Stop Module: seward at Fri Oct 7 14:28:09 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:28:10 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.237345 + conf/sym 11111 22 Coeff Weight + 4 22200 20 -0.98040 0.96119 + 6 22200 02 0.07565 0.00572 + 31 u22d0 ud -0.05934 0.00352 + 33 u22u0 dd 0.05240 0.00275 + 76 20202 20 0.08709 0.00758 + 87 ud2ud 20 -0.05657 0.00320 + 98 02220 20 0.06211 0.00386 +--- Stop Module: rasscf at Fri Oct 7 14:28:11 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:12 2016 +--- Stop Module: alaska at Fri Oct 7 14:28:13 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:13 2016 + + Following internal coordinates are fixed + +B with a gradient of -0.924E-02 is frozen and the gradient is annihilated +A with a gradient of 0.480E-02 is frozen and the gradient is annihilated + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -56.22724562 0.00000000 0.090263-0.073462 B -0.131266 B -56.23206764 RS-RFO None 0 + 2 -56.23468050 -0.00743488 0.051834-0.037589 B -0.117422 B -56.23714258 RS-RFO BFGS 0 + 3 -56.23734512 -0.00266461 0.010404 0.010945 A 0.033759 A -56.23752103 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1834E-01 0.1200E-02 No + 0.7357E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2555E-01 0.1800E-02 No + 0.1094E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + N 0.027627 0.000000 0.060837 + H1 1.867707 0.000000 -0.680919 + H2 -0.853838 1.596183 -0.652677 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + N 0.014620 0.000000 0.032194 + H1 0.988348 0.000000 -0.360327 + H2 -0.451831 0.844664 -0.345382 + +--- Stop Module: slapaf at Fri Oct 7 14:28:13 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:28:14 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:28:14 2016 +*** +--- Start Module: seward at Fri Oct 7 14:28:14 2016 +--- Stop Module: seward at Fri Oct 7 14:28:15 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:28:15 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.237623 + conf/sym 11111 22 Coeff Weight + 4 22200 20 0.98067 0.96171 + 6 22200 02 -0.07480 0.00559 + 31 u22d0 ud 0.05873 0.00345 + 33 u22u0 dd -0.05186 0.00269 + 76 20202 20 -0.08641 0.00747 + 87 ud2ud 20 0.05486 0.00301 + 98 02220 20 -0.06150 0.00378 +--- Stop Module: rasscf at Fri Oct 7 14:28:17 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:18 2016 +--- Stop Module: alaska at Fri Oct 7 14:28:18 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:19 2016 + + Following internal coordinates are fixed + +B with a gradient of -0.829E-02 is frozen and the gradient is annihilated +A with a gradient of 0.688E-02 is frozen and the gradient is annihilated + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -56.22724562 0.00000000 0.090263-0.073462 B -0.131266 B -56.23206764 RS-RFO None 0 + 2 -56.23468050 -0.00743488 0.051834-0.037589 B -0.117422 B -56.23714258 RS-RFO BFGS 0 + 3 -56.23734512 -0.00266461 0.010404 0.010945 A 0.033759 A -56.23752103 RS-RFO BFGS 0 + 4 -56.23762296 -0.00027785 0.005863 0.006360 A 0.046117 A -56.23776610 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2625E-01 0.1200E-02 No + 0.4146E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3577E-01 0.1800E-02 No + 0.6360E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + N 0.022794 0.000000 0.031015 + H1 1.876203 0.000000 -0.672616 + H2 -0.857501 1.617898 -0.631157 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + N 0.012062 0.000000 0.016413 + H1 0.992844 0.000000 -0.355933 + H2 -0.453770 0.856155 -0.333994 + +--- Stop Module: slapaf at Fri Oct 7 14:28:19 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:28:19 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:28:19 2016 +*** +--- Start Module: seward at Fri Oct 7 14:28:20 2016 +--- Stop Module: seward at Fri Oct 7 14:28:20 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:28:21 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.237765 + conf/sym 11111 22 Coeff Weight + 4 22200 20 0.98093 0.96222 + 6 22200 02 -0.07377 0.00544 + 31 u22d0 ud 0.05772 0.00333 + 33 u22u0 dd -0.05129 0.00263 + 76 20202 20 -0.08598 0.00739 + 98 02220 20 -0.05953 0.00354 +--- Stop Module: rasscf at Fri Oct 7 14:28:22 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:23 2016 +--- Stop Module: alaska at Fri Oct 7 14:28:23 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:24 2016 + + Following internal coordinates are fixed + +B with a gradient of -0.769E-02 is frozen and the gradient is annihilated +A with a gradient of 0.943E-02 is frozen and the gradient is annihilated + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -56.22724562 0.00000000 0.090263-0.073462 B -0.131266 B -56.23206764 RS-RFO None 0 + 2 -56.23468050 -0.00743488 0.051834-0.037589 B -0.117422 B -56.23714258 RS-RFO BFGS 0 + 3 -56.23734512 -0.00266461 0.010404 0.010945 A 0.033759 A -56.23752103 RS-RFO BFGS 0 + 4 -56.23762296 -0.00027785 0.005863 0.006360 A 0.046117 A -56.23776610 RS-RFO BFGS 0 + 5 -56.23776544 -0.00014247 0.000329-0.000298 B -0.000791 B -56.23776555 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.3789E-03 0.1200E-02 Yes + 0.2324E-03 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.5517E-03 0.1800E-02 Yes + 0.2982E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 5 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + N 0.022959 0.000000 0.030855 + H1 1.875734 0.000000 -0.672517 + H2 -0.857197 1.617651 -0.631095 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + N 0.012149 0.000000 0.016328 + H1 0.992596 0.000000 -0.355881 + H2 -0.453609 0.856024 -0.333961 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.981794 0.000000 + 3 H2 1.956948 3.176070 0.000000 + 4 H2 1.956948 3.176070 3.235302 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.048720 0.000000 + 3 H2 1.035572 1.680704 0.000000 + 4 H2 1.035572 1.680704 1.712048 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 N 3 H2 107.48 + 2 H1 1 N 4 H2 107.48 + 3 H2 1 N 4 H2 111.51 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.1277 + +--- Stop Module: slapaf at Fri Oct 7 14:28:24 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:28:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:28:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:28:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Velocity integrals + Two-Electron Repulsion integrals + + Title: + NH3, pyramidal + + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + + + Character Table for Cs + + E s(xz) + a' 1 1 x, z, xz, Ry + a" 1 -1 y, xy, Rz, yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:N.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:H.ANO-S...2S...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 N 0.022959 0.000000 0.030855 0.012149 0.000000 0.016328 + 2 H1 1.875734 0.000000 -0.672517 0.992596 0.000000 -0.355881 + 3 H2 -0.857197 1.617651 -0.631095 -0.453609 0.856024 -0.333961 + 4 H2 -0.857197 -1.617651 -0.631095 -0.453609 -0.856024 -0.333961 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.981794 0.000000 + 3 H2 1.956948 3.176070 0.000000 + 4 H2 1.956948 3.176070 3.235302 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.048720 0.000000 + 3 H2 1.035572 1.680704 0.000000 + 4 H2 1.035572 1.680704 1.712048 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 N 3 H2 107.48 + 2 H1 1 N 4 H2 107.48 + 3 H2 1 N 4 H2 111.51 + + + Nuclear Potential Energy 11.62494948 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 11 4 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:28:26 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + NH3, pyramidal + Integrals generated by seward 4.2.0 , Fri Oct 7 14:28:26 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.01215 0.00000 0.01633 + 2 H1 0.99260 0.00000 -0.35588 + 3 H2 -0.45361 0.85602 -0.33396 + 4 H2 -0.45361 -0.85602 -0.33396 + -------------------------------------------- + Nuclear repulsion energy = 11.624949 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 7 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 5 2 + RAS1 orbitals 0 0 + RAS2 orbitals 5 2 + RAS3 orbitals 0 0 + Secondary orbitals 5 2 + Deleted orbitals 0 0 + Number of basis functions 11 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 40 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + File JOBOLD not found -- use JOBIPH. + The MO-coefficients are taken from the file JOBIPH + Title:NH3, pyramidal + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 6 1 -56.23776548 0.00E+00 0.69E-04 2 11 1 -0.15E-03* 0.00 0.00 SX NO 0.00 + 2 1 5 1 -56.23776551 -0.29E-07* -0.31E-04 2 11 1 -0.21E-04 0.00 0.00 SX NO 0.00 + 3 1 4 1 -56.23776551 -0.80E-09 -0.16E-04 2 11 1 -0.47E-05 0.00 0.00 SX NO 0.00 + 4 3 5 1 -56.23776553 -0.24E-07* 0.55E-04 1 5 1 -0.78E-04 0.00 0.00 SX NO 0.00 + 5 1 5 1 -56.23776553 -0.39E-08 -0.29E-04 4 7 1 0.87E-05 0.00 1.25 QN YES 0.00 + Convergence after 5 iterations + 6 3 5 1 -56.23776553 -0.13E-08 -0.29E-04 1 5 1 -0.16E-04 0.00 1.25 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.237766 + conf/sym 11111 22 Coeff Weight + 4 22200 20 0.98094 0.96225 + 6 22200 02 -0.07375 0.00544 + 31 u22d0 ud 0.05772 0.00333 + 33 u22u0 dd -0.05124 0.00263 + 76 20202 20 -0.08589 0.00738 + 98 02220 20 -0.05958 0.00355 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.978883 1.972643 1.997772 0.025419 0.026496 + sym 2: 1.974023 0.024764 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 7 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 5 2 + RAS1 orbitals 0 0 + RAS2 orbitals 5 2 + RAS3 orbitals 0 0 + Secondary orbitals 5 2 + Deleted orbitals 0 0 + Number of basis functions 11 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -56.23776553 + RASSCF energy for state 1 -56.23776553 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.881E-04 + Max non-diagonal density matrix element -0.286E-04 + Maximum BLB matrix element -0.163E-04 + (orbital pair 1, 5 in symmetry 1) + Norm of electronic gradient 0.240E-04 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -56.23776553 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a' + + + Orbital 1 2 3 4 5 6 + Energy -15.5023 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9789 1.9726 1.9978 0.0254 0.0265 + + 1 N 1s 0.9988 0.0366 -0.0018 -0.0491 0.0928 -0.0342 + 2 N 2s -0.0367 -0.3576 0.0122 -0.7267 0.8755 -0.3275 + 3 N 3s -0.0012 0.0593 -0.0021 -0.0095 -0.1689 0.0526 + 4 N 2px -0.0005 0.0419 0.6278 -0.0126 -0.3137 -0.8534 + 5 N 3px 0.0000 -0.0025 -0.0673 0.0005 0.1208 0.3050 + 6 N 2pz -0.0349 0.6212 -0.0434 -0.6724 -0.4288 0.1730 + 7 N 3pz -0.0035 0.0176 -0.0009 -0.0838 0.2969 -0.1120 + 8 H1 1s -0.0009 -0.1757 0.4475 -0.0198 -0.2273 0.9723 + 9 H1 2s 0.0008 0.0322 -0.0847 0.0144 0.0332 -0.2043 + 10 H2 1s -0.0011 -0.3017 -0.2880 -0.0210 -0.9452 -0.2632 + 11 H2 2s 0.0013 0.0596 0.0553 0.0219 0.1928 0.0663 + + + + Molecular orbitals for symmetry species 2: a" + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9740 0.0248 + + 1 N 2py -0.6243 -0.9262 + 2 N 3py 0.0711 0.3318 + 3 H2 1s -0.5241 1.0175 + 4 H2 2s 0.1076 -0.2314 + + Von Neumann Entropy (Root 1) = 0.29611 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N H1 H2 + 1s 2.0000 0.7545 0.7431 + 2s 1.5413 0.0381 0.0404 + 2px 1.1606 0.0000 0.0000 + 2pz 1.7883 0.0000 0.0000 + 2py 1.1557 0.0000 0.0000 + 3s -0.0110 0.0000 0.0000 + 3px -0.0072 0.0000 0.0000 + 3pz 0.0201 0.0000 0.0000 + 3py -0.0074 0.0000 0.0000 + Total 7.6404 0.7926 0.7835 + + N-E -0.6404 0.2074 0.2165 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0091 Y= 0.0000 Z= -2.1217 Total= 2.1217 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0150 0.0000 -0.0472 + XX= -6.6971 XY= 0.0000 XZ= -0.0581 YY= -6.5117 + YZ= 0.0000 ZZ= -10.0600 + In traceless form (Debye*Ang) + XX= 1.5887 XY= 0.0000 XZ= -0.0872 YY= 1.8669 + YZ= 0.0000 ZZ= -3.4556 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + N H1 H2 + Nuclear 7.0000 1.0000 1.0000 + Electronic -7.6426 -0.7892 -0.7841 + + Total -0.6426 0.2108 0.2159 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + N :E H1 :E 0.988 | N :E H2 :E 0.988 + N :E H2 :y 0.988 | + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 5.929 electrons involved in 3 bonds. + The remaining 0.071 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: last_energy at Fri Oct 7 14:28:27 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:28:27 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:28:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:28:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Velocity integrals + Two-Electron Repulsion integrals + + Title: + NH3, pyramidal + + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + + + Character Table for Cs + + E s(xz) + a' 1 1 x, z, xz, Ry + a" 1 -1 y, xy, Rz, yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:N.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:H.ANO-S...2S...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 N 0.000000 0.000000 0.242115 0.000000 0.000000 0.128122 + 2 H1 1.777447 0.000000 -0.564934 0.940585 0.000000 -0.298950 + 3 H2 -0.888724 1.539315 -0.564934 -0.470292 0.814570 -0.298950 + 4 H2 -0.888724 -1.539315 -0.564934 -0.470292 -0.814570 -0.298950 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.952088 0.000000 + 3 H2 1.952088 3.078629 0.000000 + 4 H2 1.952088 3.078629 3.078629 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 N 2 H1 3 H2 4 H2 + 1 N 0.000000 + 2 H1 1.033000 0.000000 + 3 H2 1.033000 1.629140 0.000000 + 4 H2 1.033000 1.629140 1.629140 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 N 3 H2 104.10 + 2 H1 1 N 4 H2 104.10 + 3 H2 1 N 4 H2 104.10 + + + Nuclear Potential Energy 11.73217151 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 11 4 + +--- Stop Module: seward at Fri Oct 7 14:28:28 2016 /rc=0 --- +*** +--- Start Module: guessorb at Fri Oct 7 14:28:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUESSORB with 2000 MB of memory + at 14:28:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Threshold for linear dependence due to S: 0.100E-04 +Threshold for linear dependence due to T: 0.100E+07 + +Total number of basis functions 11 4 +Deleted orbitals 0 0 + +--- Stop Module: guessorb at Fri Oct 7 14:28:29 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:28:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:28:30 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + NH3, pyramidal + Integrals generated by seward 4.2.0 , Fri Oct 7 14:28:28 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.00000 0.00000 0.12812 + 2 H1 0.94058 0.00000 -0.29895 + 3 H2 -0.47029 0.81457 -0.29895 + 4 H2 -0.47029 -0.81457 -0.29895 + -------------------------------------------- + Nuclear repulsion energy = 11.732172 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 7 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 5 2 + RAS1 orbitals 0 0 + RAS2 orbitals 5 2 + RAS3 orbitals 0 0 + Secondary orbitals 5 2 + Deleted orbitals 0 0 + Number of basis functions 11 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 40 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 5 of symmetry 1 MO space 2 weight is 0.190735 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 9 of symmetry 1 MO space 3 weight is 0.367248 + 1 1 19 1 -56.17597664 0.00E+00 -0.80E+00* 2 11 1 -0.60E-01* 0.00 0.00 SX NO 0.00 + 2 4 17 1 -56.23054075 -0.55E-01* -0.12E+00* 3 7 1 -0.15E-01* 0.00 0.00 SX NO 0.00 + 3 3 10 1 -56.23513959 -0.46E-02* -0.39E-01 1 4 2 0.54E-02* 0.00 0.00 SX NO 0.00 + 4 3 10 1 -56.23578709 -0.65E-03* 0.17E-01 1 4 2 0.32E-02* 0.00 0.00 SX NO 0.00 + 5 3 10 1 -56.23591457 -0.13E-03* 0.14E-01 1 4 2 0.16E-02* 0.00 1.85 LS YES 0.00 + 6 3 9 1 -56.23594849 -0.34E-04* -0.26E-02 2 11 1 0.44E-03* 0.00 1.06 QN YES 0.00 + 7 3 9 1 -56.23595008 -0.16E-05* -0.11E-02 2 9 1 -0.12E-03* 0.00 1.43 LS YES 0.00 + 8 3 8 1 -56.23595024 -0.16E-06* 0.47E-03 4 9 1 0.84E-04 0.00 1.01 QN YES 0.00 + 9 3 7 1 -56.23595031 -0.65E-07* 0.29E-03 1 5 1 -0.43E-04 0.00 1.63 LS YES 0.00 + 10 3 7 1 -56.23595032 -0.11E-07* -0.32E-03 1 5 1 -0.29E-04 0.00 1.00 QN YES 0.00 + 11 3 7 1 -56.23595033 -0.16E-07* -0.44E-03 3 10 1 0.14E-04 0.00 2.14 QN YES 0.00 + 12 3 5 1 -56.23595034 -0.84E-08 0.51E-04 1 5 1 0.11E-04 0.00 1.08 QN YES 0.00 + Convergence after 12 iterations + 13 1 5 1 -56.23595034 -0.27E-09 0.51E-04 4 9 1 -0.40E-05 0.00 1.08 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -56.235950 + conf/sym 11111 22 Coeff Weight + 4 22200 20 -0.98071 0.96179 + 6 22200 02 0.07677 0.00589 + 22 2u20d ud 0.05259 0.00277 + 31 u22d0 ud -0.05677 0.00322 + 76 20202 20 0.07677 0.00589 + 87 ud2ud 20 -0.06889 0.00475 + 98 02220 20 0.06196 0.00384 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.979028 1.972970 1.997410 0.024570 0.026526 + sym 2: 1.972970 0.026525 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 7 + Number of secondary orbitals 7 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 5 2 + RAS1 orbitals 0 0 + RAS2 orbitals 5 2 + RAS3 orbitals 0 0 + Secondary orbitals 5 2 + Deleted orbitals 0 0 + Number of basis functions 11 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -56.23595034 + RASSCF energy for state 1 -56.23595034 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.491E-04 + Max non-diagonal density matrix element 0.510E-04 + Maximum BLB matrix element -0.404E-05 + (orbital pair 4, 9 in symmetry 1) + Norm of electronic gradient 0.683E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -56.23595034 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a' + + + Orbital 1 2 3 4 5 6 + Energy -15.5085 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9790 1.9730 1.9974 0.0246 0.0265 + + 1 N 1s 0.9988 0.0399 0.0000 -0.0483 0.1047 0.0000 + 2 N 2s -0.0380 -0.2810 0.0000 -0.7835 0.9591 -0.0001 + 3 N 3s -0.0012 0.0677 0.0000 -0.0120 -0.1375 0.0000 + 4 N 2px 0.0000 0.0001 0.6235 -0.0001 -0.0001 -0.9244 + 5 N 3px 0.0000 0.0000 -0.0757 0.0000 0.0000 0.3083 + 6 N 2pz -0.0315 0.6428 -0.0001 -0.6121 -0.5475 0.0001 + 7 N 3pz -0.0030 0.0062 0.0000 -0.0776 0.3091 -0.0001 + 8 H1 1s -0.0005 -0.2114 0.4472 -0.0121 -0.5793 0.8593 + 9 H1 2s 0.0008 0.0398 -0.0788 0.0150 0.1079 -0.1667 + 10 H2 1s -0.0008 -0.2990 -0.3162 -0.0171 -0.8194 -0.6075 + 11 H2 2s 0.0011 0.0563 0.0557 0.0212 0.1527 0.1179 + + + + Molecular orbitals for symmetry species 2: a" + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9730 0.0265 + + 1 N 2py -0.6235 -0.9244 + 2 N 3py 0.0757 0.3083 + 3 H2 1s -0.5477 1.0524 + 4 H2 2s 0.0965 -0.2042 + + Von Neumann Entropy (Root 1) = 0.29904 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N H1 H2 + 1s 2.0001 0.7684 0.7684 + 2s 1.5727 0.0375 0.0375 + 2px 1.1491 0.0000 0.0000 + 2pz 1.7246 0.0000 0.0000 + 2py 1.1491 0.0000 0.0000 + 3s -0.0140 0.0000 0.0000 + 3px -0.0081 0.0000 0.0000 + 3pz 0.0166 0.0000 0.0000 + 3py -0.0081 0.0000 0.0000 + Total 7.5821 0.8060 0.8060 + + N-E -0.5821 0.1940 0.1940 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.3767 Total= 2.3767 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0523 + XX= -6.7854 XY= 0.0000 XZ= 0.0000 YY= -6.7854 + YZ= 0.0000 ZZ= -9.6908 + In traceless form (Debye*Ang) + XX= 1.4527 XY= 0.0000 XZ= 0.0000 YY= 1.4527 + YZ= 0.0000 ZZ= -2.9054 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + N H1 H2 + Nuclear 7.0000 1.0000 1.0000 + Electronic -7.6280 -0.7907 -0.7907 + + Total -0.6280 0.2093 0.2093 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + N :E H1 :E 0.989 | N :E H2 :E 0.989 + N :E H2 :y 0.989 | + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 5.933 electrons involved in 3 bonds. + The remaining 0.067 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:28:31 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:28:32 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:28:33 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 7 + Number of secondary orbitals 7 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 260 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 1 0 + Inactive orbitals 0 0 + Active orbitals 5 2 + Secondary orbitals 5 2 + Deleted orbitals 0 0 + Number of basis functions 11 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 124018 + MKRHS : 119255 + SIGMA : 132832 + DIADNS: 900 + PRPCTL: 134166 + Available workspace: 262136177 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 1886 + After reduction: 1857 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.024098 0.000000 0.000000 -0.012262 0.000000 0.000000 -0.036360 0.006990 + 2 0.000000 0.000000 -0.024757 0.000000 0.000000 -0.012330 0.000000 0.000000 -0.037086 0.000452 + 3 0.000000 0.000000 -0.024759 0.000000 0.000000 -0.012332 0.000000 0.000000 -0.037091 0.000065 + 4 0.000000 0.000000 -0.024756 0.000000 0.000000 -0.012333 0.000000 0.000000 -0.037089 0.000006 + 5 0.000000 0.000000 -0.024756 0.000000 0.000000 -0.012333 0.000000 0.000000 -0.037089 0.000001 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -56.2359503429 + E2 (Non-variational): -0.0370889443 + E2 (Variational): -0.0370889442 + Total energy: -56.2730392871 + Residual norm: 0.0000001177 + Reference weight: 0.98377 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0370889443 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0008 Se1.007 1.81694100 0.05813681 -0.03262912 -0.00189695 +ATVX 1 Mu1.0008 Se1.009 2.05324139 -0.12145544 0.06131136 -0.00744660 +BVATP 1 Mu1.0001 Se1.009 Se1.007 1.53875964 0.04125209 -0.02550913 -0.00105230 +BVATP 1 Mu1.0001 Se1.009 Se1.009 1.77506003 -0.04864108 0.03156482 -0.00153535 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N H1 H2 + 1s 2.0000 0.7676 0.7676 + 2s 1.5677 0.0371 0.0371 + 2px 1.1453 0.0000 0.0000 + 2pz 1.7199 0.0000 0.0000 + 2py 1.1453 0.0000 0.0000 + 3s -0.0085 0.0000 0.0000 + 3px -0.0060 0.0000 0.0000 + 3pz 0.0284 0.0000 0.0000 + 3py -0.0060 0.0000 0.0000 + Total 7.5859 0.8047 0.8047 + + N-E -0.5859 0.1953 0.1953 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.4036 Total= 2.4036 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0523 + XX= -6.8700 XY= 0.0000 XZ= 0.0000 YY= -6.8700 + YZ= 0.0000 ZZ= -9.8561 + In traceless form (Debye*Ang) + XX= 1.4930 XY= 0.0000 XZ= 0.0000 YY= 1.4930 + YZ= 0.0000 ZZ= -2.9861 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -56.27303929 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.08 + CASPT2 equations 7.32 0.65 + Properties 0.04 0.08 + Gradient/MS coupling 0.00 0.00 + Total time 7.37 0.81 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 4 ( 1:1: 4/ 1) 22200 20 -0.980709 0.961791 + 6 ( 1:1: 6/ 1) 22200 02 0.076766 0.005893 + 22 ( 2:1: 6/ 2) 2u20d ud 0.052590 0.002766 + 31 ( 2:1: 5/ 3) u22d0 ud -0.056767 0.003222 + 76 ( 3:1: 4/ 4) 20202 20 0.076772 0.005894 + 87 ( 3:1: 3/ 5) ud2ud 20 -0.068888 0.004746 + 98 ( 3:1: 2/ 6) 02220 20 0.061959 0.003839 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 260 2647721 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:28:33 2016 /rc=0 --- +*** +--- Start Module: motra at Fri Oct 7 14:28:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:28:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * NH3 * + * * + ************************************************************************************************************************** + + + Header of the integral files: + NH3, pyramidal + Integrals generated by seward 4.2.0 , Fri Oct 7 14:28:28 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.00000 0.00000 0.12812 + 2 H1 0.94058 0.00000 -0.29895 + 3 H2 -0.47029 0.81457 -0.29895 + 4 H2 -0.47029 -0.81457 -0.29895 + -------------------------------------------- + Nuclear repulsion energy = 11.732172 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 + Number of basis functions: 11 4 + Frozen orbitals: 1 0 + Deleted orbitals: 0 0 + Number of orbitals used: 10 4 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.00 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.01 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.01 + +--- Stop Module: motra at Fri Oct 7 14:28:35 2016 /rc=0 --- +*** +--- Start Module: guga at Fri Oct 7 14:28:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUGA with 2000 MB of memory + at 14:28:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input_GUGA: keyword SYMMETRY is obsolete and ignored! + + ************************************************************************************************************************ + * * + * Title: * + * NH3 * + * * + ************************************************************************************************************************ + + + + ALL SINGLE AND DOUBLE REPLACEMENTS + + NUMBER OF ELECTRONS IN CI 8 + TOTAL SPIN QUANTUM NUMBER 0.00 + + + ORBITALS PER SYMMETRY + 1 2 + INACTIVE 1 0 + ACTIVE 3 1 + VALENCE 0 0 + CORE 0 0 + ONEOCC 0 0 + Number of vertices 52 36 + + + + INTERNAL CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 11 + NUMBER OF DOUBLET COUPLED SINGLES 40 + NUMBER OF TRIPLET COUPLED DOUBLES 39 + NUMBER OF SINGLET COUPLED DOUBLES 50 + + + OCCUPATION OF REFERENCE STATES + + REF.STATE ORB: 1 2 3 4 + 1 0 2 2 2 + 2 1 1 2 2 + 3 1 2 1 2 + 4 2 0 2 2 + 5 2 1 1 2 + 6 2 2 0 2 + 7 2 2 2 0 + WAVE-FUNCTION SYMMETRY LABEL: 1 + + + INTERNAL CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 11 + NUMBER OF DOUBLET COUPLED SINGLES 40 + NUMBER OF TRIPLET COUPLED DOUBLES 39 + NUMBER OF SINGLET COUPLED DOUBLES 47 + + INTERNAL TRIPLET STATES PER SYMMETRY: 18 21 + INTERNAL SINGLET STATES PER SYMMETRY: 30 17 + + COEFFICIENTS FOR DIAG 1008 + TIME FOR DIAG 0 + + COEFFICIENTS FOR ABCI 358 + MAXIMUM NUMBER OF ELEMENTS 84 + TIME FOR ABCI 0 + + COEFFICIENTS FOR IJKL 3849 + TIME FOR IJKL 0 + + COEFFICIENTS FOR AIBJ 3230 + DIFFERENT TYPES 111 139 785 804 263 388 710 + TIME FOR AIBJ 0 + + COEFFICIENTS FOR AIJK 6206 + TIME FOR AIJK 0 + + COEFFICIENTS FOR IJ 458 + + COEFFICIENTS FOR AI 422 + TIME FOR ONEEL 0 +--- Stop Module: guga at Fri Oct 7 14:28:35 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:28:36 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:28:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * NH3 * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.00000 0.00000 0.12812 + 2 H1 0.94058 0.00000 -0.29895 + 3 H2 -0.47029 0.81457 -0.29895 + 4 H2 -0.47029 -0.81457 -0.29895 + -------------------------------------------- + Nuclear repulsion energy = 11.732172 + + + THIS IS AN S D C I CALCULATION + (But an ACPF correction will be computed) + USE THE DEFAULT ACPF G-VALUE GFAC= 0.250000000000000 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.0 + CORRELATED ELECTRONS 8 + WAVE FUNCTION SYMMETRY LABEL 1 + POINT GROUP ORDER 2 + + SYMMETRY LABEL: 1 2 + INACTIVE ORBITALS 1 0 1 + ACTIVE ORBITALS 3 1 4 + ADDED VALENCE ORB 0 0 0 + VIRTUAL ORBITALS 6 3 9 + + SUM:CORREL ORBITALS 10 4 14 + + FROZEN ORBITALS 0 0 0 + DELETED ORBITALS 0 0 0 + + SUM:ORBITALS IN CI 10 4 14 + + PRE-FROZEN ORBITALS 1 0 1 + PRE-DELETED ORBITALS 0 0 0 + SUM: TOTAL BASIS 11 4 15 + + 7 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 2 3 4 + Ref nr 1 0 2 2 2 + Ref nr 2 1 1 2 2 + Ref nr 3 1 2 1 2 + Ref nr 4 2 0 2 2 + Ref nr 5 2 1 1 2 + Ref nr 6 2 2 0 2 + Ref nr 7 2 2 2 0 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 5 30333 + 6 31233 + 7 31323 + 8 33033 + 9 33123 + 10 33303 + 11 33330 + + REAL CONFIGURATIONS: + + REFERENCE 7 + OTHER VALENCE 4 + DOUBLET COUPLED SINGLES 192 + TRIPLET COUPLED DOUBLES 702 + SINGLET COUPLED DOUBLES 1116 + TOTAL: 2021 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 118 + 900 1305 125 26 250 + 206 32 2 1 0 + 0 0 0 0 0 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 2 3 + ENERGY -56.16271254 -55.36374968 -55.26901855 + CSF NR 5 CASE 30333 -0.029746 0.046442 0.006909 + 6 31233 0.000000 0.007306 0.000031 + 7 31323 -0.000002 0.997815 0.000287 + 8 33033 -0.001818 0.000000 0.018491 + 9 33123 0.002937 -0.000288 0.999778 + 10 33303 0.999109 0.000002 -0.002494 + 11 33330 -0.029755 -0.046428 0.006883 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR SDCI CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -56.16271254 0.52D+00 1.000 0.0 0.0 + 2 2 -56.26572524 -.10D+00 0.13D+00 0.962 0.0 0.0 + 3 3 -56.27337019 -.76D-02 0.45D-01 0.952 0.0 0.1 + 4 4 -56.27429863 -.93D-03 0.16D-01 0.950 0.0 0.1 + 5 5 -56.27441862 -.12D-03 0.65D-02 0.950 0.0 0.1 + 6 6 -56.27443810 -.19D-04 0.27D-02 0.949 0.0 0.2 + 7 7 -56.27444232 -.42D-05 0.14D-02 0.949 0.0 0.2 + 8 8 -56.27444360 -.13D-05 0.76D-03 0.949 0.0 0.2 + 9 9 -56.27444391 -.32D-06 0.35D-03 0.949 0.0 0.2 + 10 10 -56.27444397 -.56D-07 0.14D-03 0.949 0.0 0.3 + 11 11 -56.27444398 -.82D-08 0.54D-04 0.949 0.0 0.3 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -56.16271254 + EXTRA-REFERENCE WEIGHT: 0.05042993 + CI CORRELATION ENERGY: -0.11173144 + CI ENERGY: -56.27444398 + DAVIDSON CORRECTION: -0.00593385 + CORRECTED ENERGY: -56.28037783 + ACPF CORRECTION: -0.00439208 + CORRECTED ENERGY: -56.27883605 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 + PRE-FROZEN: 1 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 1 COEFFICIENT -0.059296 VALENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 0 2 2 2 2 + SPIN-COUPLING 0 3 3 3 3 + + + CONFIGURATION 5 COEFFICIENT -0.026694 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 0 2 2 2 + SPIN-COUPLING 3 0 3 3 3 + + + CONFIGURATION 6 COEFFICIENT -0.000038 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 1 1 2 2 + SPIN-COUPLING 3 1 2 3 3 + + + CONFIGURATION 7 COEFFICIENT 0.000051 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 1 2 1 2 + SPIN-COUPLING 3 1 3 2 3 + + + CONFIGURATION 8 COEFFICIENT -0.001083 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 0 2 2 + SPIN-COUPLING 3 3 0 3 3 + + + CONFIGURATION 9 COEFFICIENT -0.006946 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 1 1 2 + SPIN-COUPLING 3 3 1 2 3 + + + CONFIGURATION 10 COEFFICIENT 0.973702 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 2 0 2 + SPIN-COUPLING 3 3 3 0 3 + + + CONFIGURATION 11 COEFFICIENT -0.026676 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 2 2 0 + SPIN-COUPLING 3 3 3 3 0 + + + CONFIGURATION 39 COEFFICIENT 0.065758 DOUBLET + SYMMETRY 1 1 1 1 1 2 + ORBITALS 6 2 3 4 5 1 + OCCUPATION 1 1 1 2 1 2 + SPIN-COUPLING 1 1 2 3 2 3 + + + CONFIGURATION 57 COEFFICIENT -0.065611 DOUBLET + SYMMETRY 2 1 1 1 1 2 + ORBITALS 2 2 3 4 5 1 + OCCUPATION 1 1 2 2 1 1 + SPIN-COUPLING 1 1 3 3 2 2 + + + CONFIGURATION 2040 COEFFICIENT 0.054128 SINGLET + SYMMETRY 1 2 1 1 1 1 2 + ORBITALS 6 2 2 3 4 5 1 + OCCUPATION 1 1 2 1 2 0 1 + SPIN-COUPLING 1 2 3 1 3 0 2 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.98507 1.97246 1.97039 0.02570 0.02497 0.01662 0.00287 0.00184 0.00046 + + 1 N 1s 0.9988 -0.0179 0.0574 0.0004 -0.0001 0.0998 0.0286 -0.0003 0.2228 -0.0011 + 2 N 2s -0.0380 -0.8031 0.1717 0.0006 -0.0010 0.8873 0.3365 -0.0026 1.8356 -0.0087 + 3 N 3s -0.0012 0.0318 0.0551 0.0004 -0.0003 0.0726 -0.6517 -0.0025 1.6954 -0.0078 + 4 N 2px 0.0000 -0.0004 -0.0042 0.6326 -0.9400 0.0015 -0.0017 -0.6325 -0.0020 -1.2043 + 5 N 3px 0.0000 0.0000 0.0005 -0.0668 0.2797 0.0007 -0.0002 -1.0262 -0.0020 -1.9522 + 6 N 2pz -0.0315 -0.1630 0.8784 0.0059 0.0003 -0.5276 -0.1508 0.0008 -0.7084 0.0020 + 7 N 3pz -0.0030 -0.0737 0.0709 0.0004 0.0019 0.5549 -0.6566 0.0014 -0.6581 0.0030 + 8 H1 1s -0.0005 -0.1293 -0.1620 0.4341 0.8931 -0.5463 -0.1854 0.6914 -1.1381 2.8591 + 9 H1 2s 0.0008 0.0332 0.0265 -0.0814 -0.1469 0.0783 0.1056 -0.1708 0.0592 2.6927 + 10 H2 1s -0.0008 -0.1825 -0.2228 -0.3093 -0.6302 -0.7687 -0.2664 -0.4857 -1.6157 -2.0122 + 11 H2 2s 0.0011 0.0468 0.0363 0.0580 0.1038 0.1119 0.1488 0.1212 0.0813 -1.8984 + + ORBITAL 11 + OCC.NO. 0.00015 + + 1 N 1s -0.1990 + 2 N 2s -1.5234 + 3 N 3s -1.3540 + 4 N 2px 0.0067 + 5 N 3px 0.0107 + 6 N 2pz 0.3285 + 7 N 3pz 0.4548 + 8 H1 1s 0.7482 + 9 H1 2s 0.5049 + 10 H2 1s 1.0906 + 11 H2 2s 0.7434 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 + OCC.NO. 1.97051 0.02563 0.00286 0.00046 + + 1 N 2py -0.6326 -0.9408 -0.6326 1.2036 + 2 N 3py 0.0668 0.2784 -1.0285 1.9511 + 3 H2 1s -0.5330 1.0943 0.8472 -3.4954 + 4 H2 2s 0.1000 -0.1799 -0.2058 -3.2948 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N H1 H2 + 1s 1.9998 0.7495 0.7494 + 2s 1.5542 0.0396 0.0396 + 2px 1.1669 0.0000 0.0000 + 2pz 1.7220 0.0000 0.0000 + 2py 1.1670 0.0000 0.0000 + 3s -0.0062 0.0000 0.0000 + 3px -0.0053 0.0000 0.0000 + 3pz 0.0395 0.0000 0.0000 + 3py -0.0053 0.0000 0.0000 + Total 7.6327 0.7891 0.7891 + + N-E -0.6327 0.2109 0.2109 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -56.27444398 + DAVIDSON CORRECTION: -0.00593385 + ACPF CORRECTION: -0.00439208 + + + Energies, machine-readable format: + CI State 1 Total energy: -56.27444398 QDav: -0.00593385 QACPF: -0.00439208 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -10.00000000 + NUCLEAR: 10.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -8.21127194 + NUCLEAR: 10.00000000 + TOTAL: 1.78872806 + + PROPERTY :MLTPL 1 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -0.00025000 + NUCLEAR: -0.00000004 + TOTAL: -0.00025004 + + PROPERTY :MLTPL 1 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -0.96980083 + NUCLEAR: 0.00000000 + TOTAL: -0.96980083 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: -9.93332993 + NUCLEAR: 4.73897853 + TOTAL: -5.19435140 + + PROPERTY :MLTPL 2 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: -0.00002301 + NUCLEAR: 0.00000002 + TOTAL: -0.00002299 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: -9.93283726 + NUCLEAR: 4.73897840 + TOTAL: -5.19385886 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: -9.06603840 + NUCLEAR: 1.46541165 + TOTAL: -7.60062676 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 56.27684205 + NUCLEAR: 0.00000000 + TOTAL: 56.27684205 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -155.03610330 + NUCLEAR: 11.73217151 + TOTAL: -143.30393180 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -154.27920945 + NUCLEAR: 11.73217151 + TOTAL: -142.54703794 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -98.75926125 + NUCLEAR: 11.73217151 + TOTAL: -87.02708974 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -98.75926125 + NUCLEAR: 11.73217151 + TOTAL: -87.02708974 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -35.15076930 + NUCLEAR: 0.00000000 + TOTAL: -35.15076930 + +--- Stop Module: mrci at Fri Oct 7 14:28:36 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:28:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:28:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * NH3 * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.00000 0.00000 0.12812 + 2 H1 0.94058 0.00000 -0.29895 + 3 H2 -0.47029 0.81457 -0.29895 + 4 H2 -0.47029 -0.81457 -0.29895 + -------------------------------------------- + Nuclear repulsion energy = 11.732172 + + + THIS IS AN A C P F CALCULATION + USE THE DEFAULT ACPF G-VALUE GFAC= 0.250000000000000 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.0 + CORRELATED ELECTRONS 8 + WAVE FUNCTION SYMMETRY LABEL 1 + POINT GROUP ORDER 2 + + SYMMETRY LABEL: 1 2 + INACTIVE ORBITALS 1 0 1 + ACTIVE ORBITALS 3 1 4 + ADDED VALENCE ORB 0 0 0 + VIRTUAL ORBITALS 6 3 9 + + SUM:CORREL ORBITALS 10 4 14 + + FROZEN ORBITALS 0 0 0 + DELETED ORBITALS 0 0 0 + + SUM:ORBITALS IN CI 10 4 14 + + PRE-FROZEN ORBITALS 1 0 1 + PRE-DELETED ORBITALS 0 0 0 + SUM: TOTAL BASIS 11 4 15 + + 7 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 2 3 4 + Ref nr 1 0 2 2 2 + Ref nr 2 1 1 2 2 + Ref nr 3 1 2 1 2 + Ref nr 4 2 0 2 2 + Ref nr 5 2 1 1 2 + Ref nr 6 2 2 0 2 + Ref nr 7 2 2 2 0 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 5 30333 + 6 31233 + 7 31323 + 8 33033 + 9 33123 + 10 33303 + 11 33330 + + REAL CONFIGURATIONS: + + REFERENCE 7 + OTHER VALENCE 4 + DOUBLET COUPLED SINGLES 192 + TRIPLET COUPLED DOUBLES 702 + SINGLET COUPLED DOUBLES 1116 + TOTAL: 2021 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 118 + 900 1305 125 26 250 + 206 32 2 1 0 + 0 0 0 0 0 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 2 3 + ENERGY -56.16271254 -55.36374968 -55.26901855 + CSF NR 5 CASE 30333 -0.029746 0.046442 0.006909 + 6 31233 0.000000 0.007306 0.000031 + 7 31323 -0.000002 0.997815 0.000287 + 8 33033 -0.001818 0.000000 0.018491 + 9 33123 0.002937 -0.000288 0.999778 + 10 33303 0.999109 0.000002 -0.002494 + 11 33330 -0.029755 -0.046428 0.006883 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR ACPF CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -56.16271254 0.10D+01 1.000 0.0 0.0 + 2 2 -56.26887378 -.11D+00 0.27D+00 0.990 0.0 0.0 + 3 3 -56.27766343 -.88D-02 0.98D-01 0.987 0.0 0.1 + 4 4 -56.27885251 -.12D-02 0.38D-01 0.986 0.0 0.1 + 5 5 -56.27902161 -.17D-03 0.15D-01 0.985 0.0 0.1 + 6 6 -56.27905054 -.29D-04 0.65D-02 0.985 0.0 0.1 + 7 7 -56.27905670 -.62D-05 0.32D-02 0.985 0.0 0.2 + 8 8 -56.27905870 -.20D-05 0.20D-02 0.985 0.0 0.2 + 9 9 -56.27905941 -.70D-06 0.12D-02 0.985 0.0 0.2 + 10 10 -56.27905960 -.19D-06 0.57D-03 0.985 0.0 0.3 + 11 11 -56.27905963 -.37D-07 0.24D-03 0.985 0.0 0.3 + 12 12 -56.27905964 -.63D-08 0.87D-04 0.985 0.0 0.3 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -56.16271254 + EXTRA-REFERENCE WEIGHT: 0.01448413 + ACPF CORRELATION ENERGY: -0.11634710 + ACPF ENERGY: -56.27905964 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 + PRE-FROZEN: 1 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 5 COEFFICIENT -0.027029 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 0 2 2 2 + SPIN-COUPLING 3 0 3 3 3 + + + CONFIGURATION 6 COEFFICIENT -0.000044 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 1 1 2 2 + SPIN-COUPLING 3 1 2 3 3 + + + CONFIGURATION 7 COEFFICIENT 0.000058 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 1 2 1 2 + SPIN-COUPLING 3 1 3 2 3 + + + CONFIGURATION 8 COEFFICIENT -0.001226 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 0 2 2 + SPIN-COUPLING 3 3 0 3 3 + + + CONFIGURATION 9 COEFFICIENT -0.007877 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 1 1 2 + SPIN-COUPLING 3 3 1 2 3 + + + CONFIGURATION 10 COEFFICIENT 0.991964 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 2 0 2 + SPIN-COUPLING 3 3 3 0 3 + + + CONFIGURATION 11 COEFFICIENT -0.027007 REFERENCE + SYMMETRY 1 1 1 1 2 + ORBITALS 2 3 4 5 1 + OCCUPATION 2 2 2 2 0 + SPIN-COUPLING 3 3 3 3 0 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.99584 1.99206 1.99052 0.00903 0.00731 0.00495 0.00081 0.00051 0.00013 + + 1 N 1s 0.9988 -0.0176 0.0587 0.0002 0.1075 -0.0001 0.0125 -0.0002 0.2192 -0.0012 + 2 N 2s -0.0380 -0.8050 0.1920 0.0003 0.9690 -0.0010 0.1884 -0.0018 1.8051 -0.0094 + 3 N 3s -0.0012 0.0308 0.0578 0.0002 -0.0256 -0.0003 -0.6215 -0.0016 1.6891 -0.0085 + 4 N 2px 0.0000 -0.0003 -0.0024 0.6286 0.0012 -0.9530 -0.0022 -0.6467 -0.0019 -1.1885 + 5 N 3px 0.0000 0.0000 0.0003 -0.0706 0.0006 0.2602 -0.0006 -1.0496 -0.0018 -1.9423 + 6 N 2pz -0.0315 -0.1499 0.8773 0.0033 -0.5574 0.0002 -0.0631 0.0005 -0.7012 0.0022 + 7 N 3pz -0.0030 -0.0689 0.0637 0.0002 0.4052 0.0021 -0.7647 0.0012 -0.6490 0.0033 + 8 H1 1s -0.0005 -0.1289 -0.1645 0.4400 -0.5910 0.9198 -0.0946 0.7220 -1.1220 2.8425 + 9 H1 2s 0.0008 0.0337 0.0258 -0.0801 0.0938 -0.1223 0.0847 -0.1384 0.0632 2.6959 + 10 H2 1s -0.0008 -0.1820 -0.2290 -0.3125 -0.8326 -0.6491 -0.1393 -0.5084 -1.5933 -1.9996 + 11 H2 2s 0.0011 0.0476 0.0358 0.0569 0.1335 0.0864 0.1188 0.0985 0.0856 -1.9004 + + ORBITAL 11 + OCC.NO. 0.00004 + + 1 N 1s -0.2003 + 2 N 2s -1.5321 + 3 N 3s -1.3775 + 4 N 2px 0.0069 + 5 N 3px 0.0112 + 6 N 2pz 0.3324 + 7 N 3pz 0.4589 + 8 H1 1s 0.7538 + 9 H1 2s 0.5052 + 10 H2 1s 1.0999 + 11 H2 2s 0.7452 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 + OCC.NO. 1.99056 0.00729 0.00081 0.00013 + + 1 N 2py -0.6286 -0.9538 -0.6469 1.1877 + 2 N 3py 0.0705 0.2588 -1.0521 1.9411 + 3 H2 1s -0.5396 1.1270 0.8856 -3.4744 + 4 H2 2s 0.0982 -0.1498 -0.1659 -3.2986 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N H1 H2 + 1s 1.9999 0.7554 0.7553 + 2s 1.5693 0.0386 0.0386 + 2px 1.1643 0.0000 0.0000 + 2pz 1.7309 0.0000 0.0000 + 2py 1.1643 0.0000 0.0000 + 3s -0.0130 0.0000 0.0000 + 3px -0.0108 0.0000 0.0000 + 3pz 0.0242 0.0000 0.0000 + 3py -0.0108 0.0000 0.0000 + Total 7.6183 0.7939 0.7939 + + N-E -0.6183 0.2061 0.2061 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -56.27905964 + + + Energies, machine-readable format: + ACPF State 1 Total energy: -56.27905964 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -10.00000000 + NUCLEAR: 10.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -8.11565368 + NUCLEAR: 10.00000000 + TOTAL: 1.88434632 + + PROPERTY :MLTPL 1 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -0.00018055 + NUCLEAR: -0.00000004 + TOTAL: -0.00018058 + + PROPERTY :MLTPL 1 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -0.96041839 + NUCLEAR: 0.00000000 + TOTAL: -0.96041839 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: -9.82720332 + NUCLEAR: 4.73897853 + TOTAL: -5.08822479 + + PROPERTY :MLTPL 2 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: 0.00002889 + NUCLEAR: 0.00000002 + TOTAL: 0.00002891 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: -9.82689504 + NUCLEAR: 4.73897840 + TOTAL: -5.08791664 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.09880369 + ROOT: 1 + ELECTRONIC: -8.87207366 + NUCLEAR: 1.46541165 + TOTAL: -7.40666202 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 56.22844860 + NUCLEAR: 0.00000000 + TOTAL: 56.22844860 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -155.10474002 + NUCLEAR: 11.73217151 + TOTAL: -143.37256851 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -154.27753101 + NUCLEAR: 11.73217151 + TOTAL: -142.54535950 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -98.87629142 + NUCLEAR: 11.73217151 + TOTAL: -87.14411992 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -98.87629142 + NUCLEAR: 11.73217151 + TOTAL: -87.14411992 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -35.12750615 + NUCLEAR: 0.00000000 + TOTAL: -35.12750615 + +--- Stop Module: mrci at Fri Oct 7 14:28:38 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:28:38 2016 /rc=0 --- +--- Module auto spent 14 seconds diff --git a/test/examples/test019.input.out b/test/examples/test019.input.out new file mode 100644 index 0000000000000000000000000000000000000000..0264332d14fccb845e3be830e38f5d03f4dd4456 --- /dev/null +++ b/test/examples/test019.input.out @@ -0,0 +1,1695 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test019.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test019.input.3623 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:28:38 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Direct + Symmetry + z y x + Basis set + C.STO-3G.... + C 1.4778679048 1.4778679070 0.0000000000 + End of Basis + Basis set + H.STO-3G.... + H 2.3144343968 2.3144344233 1.6682709799 + End of Basis + &SCF &END + Iterations + 20 + Core + &ALASKA &END + &SLAPAF &END + Iterations + 20 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:28:38 2016 +--- Start Module: seward at Fri Oct 7 14:28:39 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:28:39 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xy-plane + Reflection in the xz-plane + Reflection in the yz-plane + + + Character Table for D2h + + E s(xy) s(xz) C2(x) s(yz) C2(y) C2(z) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 z + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 yz, Rx + b1u 1 1 1 1 -1 -1 -1 -1 x + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 xy, Rz + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 1.477868 1.477868 0.000000 0.782054 0.782054 0.000000 + 2 C 1.477868 -1.477868 0.000000 0.782054 -0.782054 0.000000 + 3 C -1.477868 1.477868 0.000000 -0.782054 0.782054 0.000000 + 4 C -1.477868 -1.477868 0.000000 -0.782054 -0.782054 0.000000 + 5 H 2.314434 2.314434 1.668271 1.224746 1.224746 0.882811 + 6 H 2.314434 2.314434 -1.668271 1.224746 1.224746 -0.882811 + 7 H 2.314434 -2.314434 1.668271 1.224746 -1.224746 0.882811 + 8 H 2.314434 -2.314434 -1.668271 1.224746 -1.224746 -0.882811 + 9 H -2.314434 2.314434 1.668271 -1.224746 1.224746 0.882811 + 10 H -2.314434 2.314434 -1.668271 -1.224746 1.224746 -0.882811 + 11 H -2.314434 -2.314434 1.668271 -1.224746 -1.224746 0.882811 + 12 H -2.314434 -2.314434 -1.668271 -1.224746 -1.224746 -0.882811 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 C 3 C 4 C 5 H 6 H + 1 C 0.000000 + 2 C 2.955736 0.000000 + 3 C 2.955736 4.180042 0.000000 + 4 C 4.180042 2.955736 2.955736 0.000000 + 5 H 2.045193 4.226645 4.226645 5.616604 0.000000 + 6 H 2.045193 4.226645 4.226645 5.616604 3.336542 0.000000 + 7 H 4.226645 2.045193 5.616604 4.226645 4.628869 5.706044 + 8 H 4.226645 2.045193 5.616604 4.226645 5.706044 4.628869 + 9 H 4.226645 5.616604 2.045193 4.226645 4.628869 5.706044 + 10 H 4.226645 5.616604 2.045193 4.226645 5.706044 4.628869 + 11 H 5.616604 4.226645 4.226645 2.045193 6.546209 7.347473 + 12 H 5.616604 4.226645 4.226645 2.045193 7.347473 6.546209 + + 7 H 8 H 9 H 10 H 11 H 12 H + 7 H 0.000000 + 8 H 3.336542 0.000000 + 9 H 6.546209 7.347473 0.000000 + 10 H 7.347473 6.546209 3.336542 0.000000 + 11 H 4.628869 5.706044 4.628869 5.706044 0.000000 + 12 H 5.706044 4.628869 5.706044 4.628869 3.336542 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 C 3 C 4 C 5 H 6 H + 1 C 0.000000 + 2 C 1.564108 0.000000 + 3 C 1.564108 2.211983 0.000000 + 4 C 2.211983 1.564108 1.564108 0.000000 + 5 H 1.082270 2.236644 2.236644 2.972179 0.000000 + 6 H 1.082270 2.236644 2.236644 2.972179 1.765622 0.000000 + 7 H 2.236644 1.082270 2.972179 2.236644 2.449492 3.019508 + 8 H 2.236644 1.082270 2.972179 2.236644 3.019508 2.449492 + 9 H 2.236644 2.972179 1.082270 2.236644 2.449492 3.019508 + 10 H 2.236644 2.972179 1.082270 2.236644 3.019508 2.449492 + 11 H 2.972179 2.236644 2.236644 1.082270 3.464105 3.888115 + 12 H 2.972179 2.236644 2.236644 1.082270 3.888115 3.464105 + + 7 H 8 H 9 H 10 H 11 H 12 H + 7 H 0.000000 + 8 H 1.765622 0.000000 + 9 H 3.464105 3.888115 0.000000 + 10 H 3.888115 3.464105 1.765622 0.000000 + 11 H 2.449492 3.019508 2.449492 3.019508 0.000000 + 12 H 3.019508 2.449492 3.019508 2.449492 1.765622 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C 1 C 3 C 90.00 + 2 C 1 C 5 H 114.14 + 2 C 1 C 6 H 114.14 + 3 C 1 C 5 H 114.14 + 3 C 1 C 6 H 114.14 + 5 H 1 C 6 H 109.31 + 1 C 2 C 4 C 90.00 + 1 C 2 C 7 H 114.14 + 1 C 2 C 8 H 114.14 + 4 C 2 C 7 H 114.14 + 4 C 2 C 8 H 114.14 + 7 H 2 C 8 H 109.31 + 1 C 3 C 4 C 90.00 + 1 C 3 C 9 H 114.14 + 1 C 3 C 10 H 114.14 + 4 C 3 C 9 H 114.14 + 4 C 3 C 10 H 114.14 + 9 H 3 C 10 H 109.31 + 2 C 4 C 3 C 90.00 + 2 C 4 C 11 H 114.14 + 2 C 4 C 12 H 114.14 + 3 C 4 C 11 H 114.14 + 3 C 4 C 12 H 114.14 + 11 H 4 C 12 H 109.31 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C 1 C 2 C 4 C 90.00 90.00 0.00 + 3 C 1 C 2 C 7 H 90.00 114.14 -116.63 + 3 C 1 C 2 C 8 H 90.00 114.14 116.63 + 5 H 1 C 2 C 7 H 114.14 114.14 0.00 + 5 H 1 C 2 C 8 H 114.14 114.14 -126.74 + 6 H 1 C 2 C 7 H 114.14 114.14 126.74 + 6 H 1 C 2 C 8 H 114.14 114.14 0.00 + 2 C 1 C 3 C 4 C 90.00 90.00 0.00 + 2 C 1 C 3 C 9 H 90.00 114.14 116.63 + 2 C 1 C 3 C 10 H 90.00 114.14 -116.63 + 5 H 1 C 3 C 9 H 114.14 114.14 0.00 + 5 H 1 C 3 C 10 H 114.14 114.14 126.74 + 6 H 1 C 3 C 9 H 114.14 114.14 -126.74 + 6 H 1 C 3 C 10 H 114.14 114.14 0.00 + 4 C 2 C 1 C 5 H 90.00 114.14 116.63 + 4 C 2 C 1 C 6 H 90.00 114.14 -116.63 + 1 C 2 C 4 C 3 C 90.00 90.00 0.00 + 1 C 2 C 4 C 11 H 90.00 114.14 -116.63 + 1 C 2 C 4 C 12 H 90.00 114.14 116.63 + 7 H 2 C 4 C 11 H 114.14 114.14 0.00 + 7 H 2 C 4 C 12 H 114.14 114.14 -126.74 + 8 H 2 C 4 C 11 H 114.14 114.14 126.74 + 8 H 2 C 4 C 12 H 114.14 114.14 0.00 + 4 C 3 C 1 C 5 H 90.00 114.14 -116.63 + 4 C 3 C 1 C 6 H 90.00 114.14 116.63 + 1 C 3 C 4 C 2 C 90.00 90.00 0.00 + 1 C 3 C 4 C 11 H 90.00 114.14 116.63 + 1 C 3 C 4 C 12 H 90.00 114.14 -116.63 + 9 H 3 C 4 C 11 H 114.14 114.14 0.00 + 9 H 3 C 4 C 12 H 114.14 114.14 126.74 + 10 H 3 C 4 C 11 H 114.14 114.14 -126.74 + 10 H 3 C 4 C 12 H 114.14 114.14 0.00 + 3 C 4 C 2 C 7 H 90.00 114.14 116.63 + 3 C 4 C 2 C 8 H 90.00 114.14 -116.63 + 2 C 4 C 3 C 9 H 90.00 114.14 -116.63 + 2 C 4 C 3 C 10 H 90.00 114.14 116.63 + + + Nuclear Potential Energy 126.15694436 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 5 2 5 2 5 2 5 2 + +--- Stop Module: seward at Fri Oct 7 14:28:39 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:28:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:28:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:28:39 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.78205 0.78205 0.00000 + 2 H 1.22475 1.22475 0.88281 + 3 C 0.78205 -0.78205 0.00000 + 4 C -0.78205 0.78205 0.00000 + 5 C -0.78205 -0.78205 0.00000 + 6 H 1.22475 1.22475 -0.88281 + 7 H 1.22475 -1.22475 0.88281 + 8 H 1.22475 -1.22475 -0.88281 + 9 H -1.22475 1.22475 0.88281 + 10 H -1.22475 1.22475 -0.88281 + 11 H -1.22475 -1.22475 0.88281 + 12 H -1.22475 -1.22475 -0.88281 + -------------------------------------------- + Nuclear repulsion energy = 126.156944 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Aufbau 16 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 5 2 5 2 5 2 5 2 + Number of basis functions 5 2 5 2 5 2 5 2 + + Molecular charge 0.000 + + SCF Algorithm: Semi-direct + Max MByte of integrals on disk/process: 2000 + Threshold for saving integrals on disc 0.10E-05 + Prescreening Scheme: Integral*Density value + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + Threshold for contribution to Fock matrix 0.10E-12 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Temporary increase of thresholds... + + 1 -139.05052673 -483.28287216 218.07540107 0.00E+00 0.54E+00* 0.56E+00* 0.15E+02 0.71E+02 NoneDa 0. + 2 -148.48995141 -438.67016822 164.02327245 -0.94E+01* 0.63E+00* 0.49E+00* 0.77E+01 0.46E+02 Damp 0. + 3 -153.50197525 -464.15492122 184.49600161 -0.50E+01* 0.34E+00* 0.21E+00* 0.56E+01 0.30E+02 Damp 0. + 4 -154.25388754 -456.37134470 175.96051279 -0.75E+00* 0.73E-01* 0.11E+00* 0.14E+01 0.13E+01 Damp 0. + 5 -154.27290137 -458.07734380 177.64749807 -0.19E-01* 0.13E-01* 0.22E-01* 0.18E+00 0.35E+00 Damp 0. + 6 -154.27341389 -457.80705358 177.37669532 -0.51E-03* 0.22E-02 0.35E-02 0.25E-01 0.55E-01 Damp 0. + + Fermi aufbau procedure completed! + nOcc= 4 1 3 1 3 1 2 1 + + 7 -154.27342997 -457.85044836 177.42007403 -0.16E-04* 0.39E-03 0.53E-03 0.15E-02 0.60E-03 Damp 0. + 8 -154.27343063 -457.84367188 177.41329689 -0.67E-06* 0.12E-03 0.88E-04 0.15E-03 0.35E-03 Damp 0. + 9 -154.27343067 -457.84477608 177.41440104 -0.41E-07 0.25E-04 0.15E-04 0.22E-04 0.24E-05 Damp 0. + + Restore thresholds... + + 10 -154.27343068 -457.84460991 177.41423487 -0.35E-08* 0.10E-04 0.50E-05 0.13E-05 0.12E-06 Damp 0. + 11 -154.27343068 -457.84463888 177.41426384 -0.44E-09 0.35E-05 0.50E-05 0.19E-06 0.11E-06 QNRc2D 0. + + Convergence after 11 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -154.2734306780 + One-electron energy -457.8446388826 + Two-electron energy 177.4142638401 + Nuclear repulsion energy 126.1569443644 + Kinetic energy (interpolated) 152.9571261248 + Virial theorem 1.0086057092 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000000 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 + Energy -11.0301 -1.0668 -0.5966 -0.4479 0.6715 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C 1s 0.9930 -0.2399 0.0073 0.0000 0.1744 + 2 C 2s 0.0265 0.6271 -0.0196 0.0000 -1.1310 + 3 C 2px 0.0036 -0.1050 -0.4484 0.5921 -0.5186 + 4 C 2py 0.0036 -0.1050 -0.4484 -0.5921 -0.5186 + 5 H 1s -0.0097 0.1763 -0.4247 0.0000 1.2540 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 + Energy -0.6257 0.5650 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5556 -0.9325 + 2 H 1s 0.4875 1.2356 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 2 3 4 5 + Energy -11.0304 -0.8592 -0.3879 0.5732 0.7632 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C 1s 0.9920 0.2234 0.0535 0.1552 -0.1856 + 2 C 2s 0.0365 -0.6640 -0.2397 -0.8518 1.1967 + 3 C 2px 0.0041 0.0908 0.8073 -0.1424 0.6750 + 4 C 2py -0.0045 -0.1924 0.0574 1.2702 0.4131 + 5 H 1s -0.0098 -0.3244 0.4048 -0.0303 -1.2783 + + Molecular orbitals for symmetry species 4: b1g + + Orbital 1 2 + Energy -0.5121 0.7472 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5727 -1.1368 + 2 H 1s 0.6155 1.2287 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 2 3 4 5 + Energy -11.0304 -0.8592 -0.3879 0.5732 0.7632 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C 1s -0.9920 -0.2234 -0.0535 0.1552 -0.1856 + 2 C 2s -0.0365 0.6640 0.2397 -0.8518 1.1967 + 3 C 2px 0.0045 0.1924 -0.0574 1.2702 0.4131 + 4 C 2py -0.0041 -0.0908 -0.8073 -0.1424 0.6750 + 5 H 1s 0.0098 0.3244 -0.4048 -0.0303 -1.2783 + + Molecular orbitals for symmetry species 6: b2g + + Orbital 1 2 + Energy -0.5121 0.7472 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5727 -1.1368 + 2 H 1s 0.6155 1.2287 + + Molecular orbitals for symmetry species 7: b3g + + Orbital 1 2 3 4 5 + Energy -11.0307 -0.7101 0.6412 0.7839 0.8945 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.9911 -0.1893 0.0000 -0.2794 -0.1480 + 2 C 2s -0.0481 0.5949 0.0000 1.7377 0.8982 + 3 C 2px 0.0040 0.2159 1.0085 0.1199 -1.0641 + 4 C 2py 0.0040 0.2159 -1.0085 0.1199 -1.0641 + 5 H 1s 0.0103 0.4776 0.0000 -1.2585 0.4511 + + Molecular orbitals for symmetry species 8: au + + Orbital 1 2 + Energy -0.4208 0.9186 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5739 -1.3214 + 2 H 1s 0.7275 1.2095 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 1.9922 0.9462 + 2s 1.1861 0.0000 + 2px 0.9587 0.0000 + 2pz 1.0119 0.0000 + 2py 0.9587 0.0000 + Total 6.1076 0.9462 + + N-E -0.1076 0.0538 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -25.6640 XY= 0.0000 XZ= 0.0000 YY= -25.6640 + YZ= 0.0000 ZZ= -24.5274 + In traceless form (Debye*Ang) + XX= -0.5683 XY= 0.0000 XZ= 0.0000 YY= -0.5683 + YZ= 0.0000 ZZ= 1.1367 +--- Stop Module: scf at Fri Oct 7 14:28:41 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:41 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:28:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : ag + Basis function(s) of irrep: + + Basis Label Type Center Phase + 1 C x 1 1 2 1 3 -1 4 -1 + 2 C y 1 1 2 -1 3 1 4 -1 + 3 H x 5 1 6 1 7 1 8 1 9 -1 10 -1 11 -1 12 -1 + 4 H y 5 1 6 1 7 -1 8 -1 9 1 10 1 11 -1 12 -1 + 5 H z 5 1 6 -1 7 1 8 -1 9 1 10 -1 11 1 12 -1 + + Irreducible representation : b3u + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 6 C z 1 1 2 1 3 1 4 1 + 7 H x 5 1 6 -1 7 1 8 -1 9 -1 10 1 11 -1 12 1 + 8 H y 5 1 6 -1 7 -1 8 1 9 1 10 -1 11 -1 12 1 + 9 H z 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 + + Irreducible representation : b2u + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 10 C x 1 1 2 -1 3 -1 4 1 + 11 C y 1 1 2 1 3 1 4 1 + 12 H x 5 1 6 1 7 -1 8 -1 9 -1 10 -1 11 1 12 1 + 13 H y 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 + 14 H z 5 1 6 -1 7 -1 8 1 9 1 10 -1 11 -1 12 1 + + Irreducible representation : b1g + Basis function(s) of irrep: yz, Rx + + Basis Label Type Center Phase + 15 C z 1 1 2 -1 3 1 4 -1 + 16 H x 5 1 6 -1 7 -1 8 1 9 -1 10 1 11 1 12 -1 + 17 H y 5 1 6 -1 7 1 8 -1 9 1 10 -1 11 1 12 -1 + 18 H z 5 1 6 1 7 -1 8 -1 9 1 10 1 11 -1 12 -1 + + Irreducible representation : b1u + Basis function(s) of irrep: x + + Basis Label Type Center Phase + 19 C x 1 1 2 1 3 1 4 1 + 20 C y 1 1 2 -1 3 -1 4 1 + 21 H x 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 + 22 H y 5 1 6 1 7 -1 8 -1 9 -1 10 -1 11 1 12 1 + 23 H z 5 1 6 -1 7 1 8 -1 9 -1 10 1 11 -1 12 1 + + Irreducible representation : b2g + Basis function(s) of irrep: xz, Ry + + Basis Label Type Center Phase + 24 C z 1 1 2 1 3 -1 4 -1 + 25 H x 5 1 6 -1 7 1 8 -1 9 1 10 -1 11 1 12 -1 + 26 H y 5 1 6 -1 7 -1 8 1 9 -1 10 1 11 1 12 -1 + 27 H z 5 1 6 1 7 1 8 1 9 -1 10 -1 11 -1 12 -1 + + Irreducible representation : b3g + Basis function(s) of irrep: xy, Rz + + Basis Label Type Center Phase + 28 C x 1 1 2 -1 3 1 4 -1 + 29 C y 1 1 2 1 3 -1 4 -1 + 30 H x 5 1 6 1 7 -1 8 -1 9 1 10 1 11 -1 12 -1 + 31 H y 5 1 6 1 7 1 8 1 9 -1 10 -1 11 -1 12 -1 + 32 H z 5 1 6 -1 7 -1 8 1 9 -1 10 1 11 1 12 -1 + + Irreducible representation : au + Basis function(s) of irrep: I + + Basis Label Type Center Phase + 33 C z 1 1 2 -1 3 -1 4 1 + 34 H x 5 1 6 -1 7 -1 8 1 9 1 10 -1 11 -1 12 1 + 35 H y 5 1 6 -1 7 1 8 -1 9 -1 10 1 11 -1 12 1 + 36 H z 5 1 6 1 7 -1 8 -1 9 -1 10 -1 11 1 12 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 1806152. entities were prescreened and 1695074. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: ag + + C x 0.1144990E-01 + C y 0.1144990E-01 + H x -0.2044696E-02 + H y -0.2044694E-02 + H z -0.2659800E-02 + +--- Stop Module: alaska at Fri Oct 7 14:28:42 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:43 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:28:43 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 20 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 3 + Angles : 5 + Torsions : 8 + Out-of-plane angles : 1 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -154.27343068 0.00000000 0.034239-0.017895 nrc001 -0.046746 nrc001 -154.27383077 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.6911E-02 0.1200E-02 No + 0.1977E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1188E-01 0.1800E-02 No + 0.1790E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C 1.469464 1.469464 0.000000 + H 2.314773 2.314772 1.669160 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.777607 0.777607 0.000000 + H 1.224925 1.224925 0.883282 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 C 3 C 4 C 5 H + 1 C 0.000000 + 2 C 2.938929 0.000000 + 3 C 2.938929 4.156273 0.000000 + 4 C 4.156273 2.938929 2.938929 0.000000 + 5 H 2.053092 4.221503 4.221503 5.605978 0.000000 + 6 H 2.053092 4.221503 4.221503 5.605978 3.338320 + 7 H 4.221503 2.053092 5.605978 4.221503 4.629545 + 8 H 4.221503 2.053092 5.605978 4.221503 5.707633 + 9 H 4.221503 5.605978 2.053092 4.221503 4.629545 + 10 H 4.221503 5.605978 2.053092 4.221503 5.707633 + 11 H 5.605978 4.221503 4.221503 2.053092 6.547165 + 12 H 5.605978 4.221503 4.221503 2.053092 7.349133 + + 6 H 7 H 8 H 9 H 10 H + 6 H 0.000000 + 7 H 5.707633 0.000000 + 8 H 4.629545 3.338320 0.000000 + 9 H 5.707633 6.547165 7.349133 0.000000 + 10 H 4.629545 7.349133 6.547165 3.338320 0.000000 + 11 H 7.349133 4.629545 5.707633 4.629545 5.707633 + 12 H 6.547165 5.707633 4.629545 5.707633 4.629545 + + 11 H 12 H + 11 H 0.000000 + 12 H 3.338320 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 C 3 C 4 C 5 H + 1 C 0.000000 + 2 C 1.555214 0.000000 + 3 C 1.555214 2.199405 0.000000 + 4 C 2.199405 1.555214 1.555214 0.000000 + 5 H 1.086450 2.233923 2.233923 2.966556 0.000000 + 6 H 1.086450 2.233923 2.233923 2.966556 1.766563 + 7 H 2.233923 1.086450 2.966556 2.233923 2.449850 + 8 H 2.233923 1.086450 2.966556 2.233923 3.020349 + 9 H 2.233923 2.966556 1.086450 2.233923 2.449850 + 10 H 2.233923 2.966556 1.086450 2.233923 3.020349 + 11 H 2.966556 2.233923 2.233923 1.086450 3.464611 + 12 H 2.966556 2.233923 2.233923 1.086450 3.888994 + + 6 H 7 H 8 H 9 H 10 H + 6 H 0.000000 + 7 H 3.020349 0.000000 + 8 H 2.449850 1.766563 0.000000 + 9 H 3.020349 3.464611 3.888994 0.000000 + 10 H 2.449850 3.888994 3.464611 1.766563 0.000000 + 11 H 3.888994 2.449850 3.020349 2.449850 3.020349 + 12 H 3.464611 3.020349 2.449850 3.020349 2.449850 + + 11 H 12 H + 11 H 0.000000 + 12 H 1.766563 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C 1 C 3 C 90.00 + 2 C 1 C 5 H 114.31 + 2 C 1 C 6 H 114.31 + 3 C 1 C 5 H 114.31 + 3 C 1 C 6 H 114.31 + 5 H 1 C 6 H 108.78 + 1 C 2 C 4 C 90.00 + 1 C 2 C 7 H 114.31 + 1 C 2 C 8 H 114.31 + 4 C 2 C 7 H 114.31 + 4 C 2 C 8 H 114.31 + 7 H 2 C 8 H 108.78 + 1 C 3 C 4 C 90.00 + 1 C 3 C 9 H 114.31 + 1 C 3 C 10 H 114.31 + 4 C 3 C 9 H 114.31 + 4 C 3 C 10 H 114.31 + 9 H 3 C 10 H 108.78 + 2 C 4 C 3 C 90.00 + 2 C 4 C 11 H 114.31 + 2 C 4 C 12 H 114.31 + 3 C 4 C 11 H 114.31 + 3 C 4 C 12 H 114.31 + 11 H 4 C 12 H 108.78 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C 1 C 2 C 4 C 90.00 90.00 0.00 + 3 C 1 C 2 C 7 H 90.00 114.31 -116.86 + 3 C 1 C 2 C 8 H 90.00 114.31 116.86 + 5 H 1 C 2 C 7 H 114.31 114.31 0.00 + 5 H 1 C 2 C 8 H 114.31 114.31 -126.28 + 6 H 1 C 2 C 7 H 114.31 114.31 126.28 + 6 H 1 C 2 C 8 H 114.31 114.31 0.00 + 2 C 1 C 3 C 4 C 90.00 90.00 0.00 + 2 C 1 C 3 C 9 H 90.00 114.31 116.86 + 2 C 1 C 3 C 10 H 90.00 114.31 -116.86 + 5 H 1 C 3 C 9 H 114.31 114.31 0.00 + 5 H 1 C 3 C 10 H 114.31 114.31 126.28 + 6 H 1 C 3 C 9 H 114.31 114.31 -126.28 + 6 H 1 C 3 C 10 H 114.31 114.31 0.00 + 4 C 2 C 1 C 5 H 90.00 114.31 116.86 + 4 C 2 C 1 C 6 H 90.00 114.31 -116.86 + 1 C 2 C 4 C 3 C 90.00 90.00 0.00 + 1 C 2 C 4 C 11 H 90.00 114.31 -116.86 + 1 C 2 C 4 C 12 H 90.00 114.31 116.86 + 7 H 2 C 4 C 11 H 114.31 114.31 0.00 + 7 H 2 C 4 C 12 H 114.31 114.31 -126.28 + 8 H 2 C 4 C 11 H 114.31 114.31 126.28 + 8 H 2 C 4 C 12 H 114.31 114.31 0.00 + 4 C 3 C 1 C 5 H 90.00 114.31 -116.86 + 4 C 3 C 1 C 6 H 90.00 114.31 116.86 + 1 C 3 C 4 C 2 C 90.00 90.00 0.00 + 1 C 3 C 4 C 11 H 90.00 114.31 116.86 + 1 C 3 C 4 C 12 H 90.00 114.31 -116.86 + 9 H 3 C 4 C 11 H 114.31 114.31 0.00 + 9 H 3 C 4 C 12 H 114.31 114.31 126.28 + 10 H 3 C 4 C 11 H 114.31 114.31 -126.28 + 10 H 3 C 4 C 12 H 114.31 114.31 0.00 + 3 C 4 C 2 C 7 H 90.00 114.31 116.86 + 3 C 4 C 2 C 8 H 90.00 114.31 -116.86 + 2 C 4 C 3 C 9 H 90.00 114.31 -116.86 + 2 C 4 C 3 C 10 H 90.00 114.31 116.86 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0110 + +--- Stop Module: slapaf at Fri Oct 7 14:28:43 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:28:44 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:28:44 2016 +*** +--- Start Module: seward at Fri Oct 7 14:28:44 2016 +--- Stop Module: seward at Fri Oct 7 14:28:44 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:28:45 2016 + + Temporary increase of thresholds... + + + Restore thresholds... + +--- Stop Module: scf at Fri Oct 7 14:28:45 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:46 2016 +--- Stop Module: alaska at Fri Oct 7 14:28:47 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:47 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -154.27343068 0.00000000 0.034239-0.017895 nrc001 -0.046746 nrc001 -154.27383077 RS-RFO None 0 + 2 -154.27388171 -0.00045103 0.004217-0.002002 nrc001 -0.007013 nrc001 -154.27389062 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1499E-02 0.1200E-02 No + 0.2435E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2190E-02 0.1800E-02 No + 0.2002E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C 1.467916 1.467916 0.000000 + H 2.314640 2.314640 1.668192 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.776788 0.776788 0.000000 + H 1.224855 1.224855 0.882769 + +--- Stop Module: slapaf at Fri Oct 7 14:28:47 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:28:48 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:28:48 2016 +*** +--- Start Module: seward at Fri Oct 7 14:28:48 2016 +--- Stop Module: seward at Fri Oct 7 14:28:49 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:28:49 2016 + + Temporary increase of thresholds... + + + Restore thresholds... + +--- Stop Module: scf at Fri Oct 7 14:28:50 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:51 2016 +--- Stop Module: alaska at Fri Oct 7 14:28:51 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:52 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -154.27343068 0.00000000 0.034239-0.017895 nrc001 -0.046746 nrc001 -154.27383077 RS-RFO None 0 + 2 -154.27388171 -0.00045103 0.004217-0.002002 nrc001 -0.007013 nrc001 -154.27389062 RS-RFO BFGS 0 + 3 -154.27389065 -0.00000894 0.000113 0.000111 nrc005 0.000890 nrc005 -154.27389070 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2943E-03 0.1200E-02 Yes + 0.6546E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3563E-03 0.1800E-02 Yes + 0.1107E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 3 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C 1.467862 1.467862 0.000000 + H 2.314405 2.314405 1.668320 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.776759 0.776759 0.000000 + H 1.224730 1.224730 0.882837 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 C 3 C 4 C 5 H + 1 C 0.000000 + 2 C 2.935723 0.000000 + 3 C 2.935723 4.151740 0.000000 + 4 C 4.151740 2.935723 2.935723 0.000000 + 5 H 2.053427 4.219653 4.219653 5.603068 0.000000 + 6 H 2.053427 4.219653 4.219653 5.603068 3.336640 + 7 H 4.219653 2.053427 5.603068 4.219653 4.628810 + 8 H 4.219653 2.053427 5.603068 4.219653 5.706054 + 9 H 4.219653 5.603068 2.053427 4.219653 4.628810 + 10 H 4.219653 5.603068 2.053427 4.219653 5.706054 + 11 H 5.603068 4.219653 4.219653 2.053427 6.546126 + 12 H 5.603068 4.219653 4.219653 2.053427 7.347444 + + 6 H 7 H 8 H 9 H 10 H + 6 H 0.000000 + 7 H 5.706054 0.000000 + 8 H 4.628810 3.336640 0.000000 + 9 H 5.706054 6.546126 7.347444 0.000000 + 10 H 4.628810 7.347444 6.546126 3.336640 0.000000 + 11 H 7.347444 4.628810 5.706054 4.628810 5.706054 + 12 H 6.546126 5.706054 4.628810 5.706054 4.628810 + + 11 H 12 H + 11 H 0.000000 + 12 H 3.336640 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 C 3 C 4 C 5 H + 1 C 0.000000 + 2 C 1.553518 0.000000 + 3 C 1.553518 2.197006 0.000000 + 4 C 2.197006 1.553518 1.553518 0.000000 + 5 H 1.086627 2.232944 2.232944 2.965016 0.000000 + 6 H 1.086627 2.232944 2.232944 2.965016 1.765674 + 7 H 2.232944 1.086627 2.965016 2.232944 2.449461 + 8 H 2.232944 1.086627 2.965016 2.232944 3.019514 + 9 H 2.232944 2.965016 1.086627 2.232944 2.449461 + 10 H 2.232944 2.965016 1.086627 2.232944 3.019514 + 11 H 2.965016 2.232944 2.232944 1.086627 3.464061 + 12 H 2.965016 2.232944 2.232944 1.086627 3.888100 + + 6 H 7 H 8 H 9 H 10 H + 6 H 0.000000 + 7 H 3.019514 0.000000 + 8 H 2.449461 1.765674 0.000000 + 9 H 3.019514 3.464061 3.888100 0.000000 + 10 H 2.449461 3.888100 3.464061 1.765674 0.000000 + 11 H 3.888100 2.449461 3.019514 2.449461 3.019514 + 12 H 3.464061 3.019514 2.449461 3.019514 2.449461 + + 11 H 12 H + 11 H 0.000000 + 12 H 1.765674 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C 1 C 3 C 90.00 + 2 C 1 C 5 H 114.35 + 2 C 1 C 6 H 114.35 + 3 C 1 C 5 H 114.35 + 3 C 1 C 6 H 114.35 + 5 H 1 C 6 H 108.67 + 1 C 2 C 4 C 90.00 + 1 C 2 C 7 H 114.35 + 1 C 2 C 8 H 114.35 + 4 C 2 C 7 H 114.35 + 4 C 2 C 8 H 114.35 + 7 H 2 C 8 H 108.67 + 1 C 3 C 4 C 90.00 + 1 C 3 C 9 H 114.35 + 1 C 3 C 10 H 114.35 + 4 C 3 C 9 H 114.35 + 4 C 3 C 10 H 114.35 + 9 H 3 C 10 H 108.67 + 2 C 4 C 3 C 90.00 + 2 C 4 C 11 H 114.35 + 2 C 4 C 12 H 114.35 + 3 C 4 C 11 H 114.35 + 3 C 4 C 12 H 114.35 + 11 H 4 C 12 H 108.67 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C 1 C 2 C 4 C 90.00 90.00 0.00 + 3 C 1 C 2 C 7 H 90.00 114.35 -116.90 + 3 C 1 C 2 C 8 H 90.00 114.35 116.90 + 5 H 1 C 2 C 7 H 114.35 114.35 0.00 + 5 H 1 C 2 C 8 H 114.35 114.35 -126.19 + 6 H 1 C 2 C 7 H 114.35 114.35 126.19 + 6 H 1 C 2 C 8 H 114.35 114.35 0.00 + 2 C 1 C 3 C 4 C 90.00 90.00 0.00 + 2 C 1 C 3 C 9 H 90.00 114.35 116.90 + 2 C 1 C 3 C 10 H 90.00 114.35 -116.90 + 5 H 1 C 3 C 9 H 114.35 114.35 0.00 + 5 H 1 C 3 C 10 H 114.35 114.35 126.19 + 6 H 1 C 3 C 9 H 114.35 114.35 -126.19 + 6 H 1 C 3 C 10 H 114.35 114.35 0.00 + 4 C 2 C 1 C 5 H 90.00 114.35 116.90 + 4 C 2 C 1 C 6 H 90.00 114.35 -116.90 + 1 C 2 C 4 C 3 C 90.00 90.00 0.00 + 1 C 2 C 4 C 11 H 90.00 114.35 -116.90 + 1 C 2 C 4 C 12 H 90.00 114.35 116.90 + 7 H 2 C 4 C 11 H 114.35 114.35 0.00 + 7 H 2 C 4 C 12 H 114.35 114.35 -126.19 + 8 H 2 C 4 C 11 H 114.35 114.35 126.19 + 8 H 2 C 4 C 12 H 114.35 114.35 0.00 + 4 C 3 C 1 C 5 H 90.00 114.35 -116.90 + 4 C 3 C 1 C 6 H 90.00 114.35 116.90 + 1 C 3 C 4 C 2 C 90.00 90.00 0.00 + 1 C 3 C 4 C 11 H 90.00 114.35 116.90 + 1 C 3 C 4 C 12 H 90.00 114.35 -116.90 + 9 H 3 C 4 C 11 H 114.35 114.35 0.00 + 9 H 3 C 4 C 12 H 114.35 114.35 126.19 + 10 H 3 C 4 C 11 H 114.35 114.35 -126.19 + 10 H 3 C 4 C 12 H 114.35 114.35 0.00 + 3 C 4 C 2 C 7 H 90.00 114.35 116.90 + 3 C 4 C 2 C 8 H 90.00 114.35 -116.90 + 2 C 4 C 3 C 9 H 90.00 114.35 -116.90 + 2 C 4 C 3 C 10 H 90.00 114.35 116.90 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0131 + +--- Stop Module: slapaf at Fri Oct 7 14:28:52 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:28:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:28:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:28:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xy-plane + Reflection in the xz-plane + Reflection in the yz-plane + + + Character Table for D2h + + E s(xy) s(xz) C2(x) s(yz) C2(y) C2(z) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 z + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 yz, Rx + b1u 1 1 1 1 -1 -1 -1 -1 x + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 xy, Rz + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 1.467862 1.467862 0.000000 0.776759 0.776759 0.000000 + 2 C 1.467862 -1.467862 0.000000 0.776759 -0.776759 0.000000 + 3 C -1.467862 1.467862 0.000000 -0.776759 0.776759 0.000000 + 4 C -1.467862 -1.467862 0.000000 -0.776759 -0.776759 0.000000 + 5 H 2.314405 2.314405 1.668320 1.224730 1.224730 0.882837 + 6 H 2.314405 2.314405 -1.668320 1.224730 1.224730 -0.882837 + 7 H 2.314405 -2.314405 1.668320 1.224730 -1.224730 0.882837 + 8 H 2.314405 -2.314405 -1.668320 1.224730 -1.224730 -0.882837 + 9 H -2.314405 2.314405 1.668320 -1.224730 1.224730 0.882837 + 10 H -2.314405 2.314405 -1.668320 -1.224730 1.224730 -0.882837 + 11 H -2.314405 -2.314405 1.668320 -1.224730 -1.224730 0.882837 + 12 H -2.314405 -2.314405 -1.668320 -1.224730 -1.224730 -0.882837 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 C 3 C 4 C 5 H 6 H + 1 C 0.000000 + 2 C 2.935723 0.000000 + 3 C 2.935723 4.151740 0.000000 + 4 C 4.151740 2.935723 2.935723 0.000000 + 5 H 2.053427 4.219653 4.219653 5.603068 0.000000 + 6 H 2.053427 4.219653 4.219653 5.603068 3.336640 0.000000 + 7 H 4.219653 2.053427 5.603068 4.219653 4.628810 5.706054 + 8 H 4.219653 2.053427 5.603068 4.219653 5.706054 4.628810 + 9 H 4.219653 5.603068 2.053427 4.219653 4.628810 5.706054 + 10 H 4.219653 5.603068 2.053427 4.219653 5.706054 4.628810 + 11 H 5.603068 4.219653 4.219653 2.053427 6.546126 7.347444 + 12 H 5.603068 4.219653 4.219653 2.053427 7.347444 6.546126 + + 7 H 8 H 9 H 10 H 11 H 12 H + 7 H 0.000000 + 8 H 3.336640 0.000000 + 9 H 6.546126 7.347444 0.000000 + 10 H 7.347444 6.546126 3.336640 0.000000 + 11 H 4.628810 5.706054 4.628810 5.706054 0.000000 + 12 H 5.706054 4.628810 5.706054 4.628810 3.336640 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 C 3 C 4 C 5 H 6 H + 1 C 0.000000 + 2 C 1.553518 0.000000 + 3 C 1.553518 2.197006 0.000000 + 4 C 2.197006 1.553518 1.553518 0.000000 + 5 H 1.086627 2.232944 2.232944 2.965016 0.000000 + 6 H 1.086627 2.232944 2.232944 2.965016 1.765674 0.000000 + 7 H 2.232944 1.086627 2.965016 2.232944 2.449461 3.019514 + 8 H 2.232944 1.086627 2.965016 2.232944 3.019514 2.449461 + 9 H 2.232944 2.965016 1.086627 2.232944 2.449461 3.019514 + 10 H 2.232944 2.965016 1.086627 2.232944 3.019514 2.449461 + 11 H 2.965016 2.232944 2.232944 1.086627 3.464061 3.888100 + 12 H 2.965016 2.232944 2.232944 1.086627 3.888100 3.464061 + + 7 H 8 H 9 H 10 H 11 H 12 H + 7 H 0.000000 + 8 H 1.765674 0.000000 + 9 H 3.464061 3.888100 0.000000 + 10 H 3.888100 3.464061 1.765674 0.000000 + 11 H 2.449461 3.019514 2.449461 3.019514 0.000000 + 12 H 3.019514 2.449461 3.019514 2.449461 1.765674 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C 1 C 3 C 90.00 + 2 C 1 C 5 H 114.35 + 2 C 1 C 6 H 114.35 + 3 C 1 C 5 H 114.35 + 3 C 1 C 6 H 114.35 + 5 H 1 C 6 H 108.67 + 1 C 2 C 4 C 90.00 + 1 C 2 C 7 H 114.35 + 1 C 2 C 8 H 114.35 + 4 C 2 C 7 H 114.35 + 4 C 2 C 8 H 114.35 + 7 H 2 C 8 H 108.67 + 1 C 3 C 4 C 90.00 + 1 C 3 C 9 H 114.35 + 1 C 3 C 10 H 114.35 + 4 C 3 C 9 H 114.35 + 4 C 3 C 10 H 114.35 + 9 H 3 C 10 H 108.67 + 2 C 4 C 3 C 90.00 + 2 C 4 C 11 H 114.35 + 2 C 4 C 12 H 114.35 + 3 C 4 C 11 H 114.35 + 3 C 4 C 12 H 114.35 + 11 H 4 C 12 H 108.67 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C 1 C 2 C 4 C 90.00 90.00 0.00 + 3 C 1 C 2 C 7 H 90.00 114.35 -116.90 + 3 C 1 C 2 C 8 H 90.00 114.35 116.90 + 5 H 1 C 2 C 7 H 114.35 114.35 0.00 + 5 H 1 C 2 C 8 H 114.35 114.35 -126.19 + 6 H 1 C 2 C 7 H 114.35 114.35 126.19 + 6 H 1 C 2 C 8 H 114.35 114.35 0.00 + 2 C 1 C 3 C 4 C 90.00 90.00 0.00 + 2 C 1 C 3 C 9 H 90.00 114.35 116.90 + 2 C 1 C 3 C 10 H 90.00 114.35 -116.90 + 5 H 1 C 3 C 9 H 114.35 114.35 0.00 + 5 H 1 C 3 C 10 H 114.35 114.35 126.19 + 6 H 1 C 3 C 9 H 114.35 114.35 -126.19 + 6 H 1 C 3 C 10 H 114.35 114.35 0.00 + 4 C 2 C 1 C 5 H 90.00 114.35 116.90 + 4 C 2 C 1 C 6 H 90.00 114.35 -116.90 + 1 C 2 C 4 C 3 C 90.00 90.00 0.00 + 1 C 2 C 4 C 11 H 90.00 114.35 -116.90 + 1 C 2 C 4 C 12 H 90.00 114.35 116.90 + 7 H 2 C 4 C 11 H 114.35 114.35 0.00 + 7 H 2 C 4 C 12 H 114.35 114.35 -126.19 + 8 H 2 C 4 C 11 H 114.35 114.35 126.19 + 8 H 2 C 4 C 12 H 114.35 114.35 0.00 + 4 C 3 C 1 C 5 H 90.00 114.35 -116.90 + 4 C 3 C 1 C 6 H 90.00 114.35 116.90 + 1 C 3 C 4 C 2 C 90.00 90.00 0.00 + 1 C 3 C 4 C 11 H 90.00 114.35 116.90 + 1 C 3 C 4 C 12 H 90.00 114.35 -116.90 + 9 H 3 C 4 C 11 H 114.35 114.35 0.00 + 9 H 3 C 4 C 12 H 114.35 114.35 126.19 + 10 H 3 C 4 C 11 H 114.35 114.35 -126.19 + 10 H 3 C 4 C 12 H 114.35 114.35 0.00 + 3 C 4 C 2 C 7 H 90.00 114.35 116.90 + 3 C 4 C 2 C 8 H 90.00 114.35 -116.90 + 2 C 4 C 3 C 9 H 90.00 114.35 -116.90 + 2 C 4 C 3 C 10 H 90.00 114.35 116.90 + + + Nuclear Potential Energy 126.57064287 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 5 2 5 2 5 2 5 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:28:54 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:28:53 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.77676 0.77676 0.00000 + 2 H 1.22473 1.22473 0.88284 + 3 C 0.77676 -0.77676 0.00000 + 4 C -0.77676 0.77676 0.00000 + 5 C -0.77676 -0.77676 0.00000 + 6 H 1.22473 1.22473 -0.88284 + 7 H 1.22473 -1.22473 0.88284 + 8 H 1.22473 -1.22473 -0.88284 + 9 H -1.22473 1.22473 0.88284 + 10 H -1.22473 1.22473 -0.88284 + 11 H -1.22473 -1.22473 0.88284 + 12 H -1.22473 -1.22473 -0.88284 + -------------------------------------------- + Nuclear repulsion energy = 126.570643 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Aufbau 16 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 5 2 5 2 5 2 5 2 + Number of basis functions 5 2 5 2 5 2 5 2 + + Molecular charge 0.000 + + SCF Algorithm: Semi-direct + Max MByte of integrals on disk/process: 2000 + Threshold for saving integrals on disc 0.10E-05 + Prescreening Scheme: Integral*Density value + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + Threshold for contribution to Fock matrix 0.10E-12 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Temporary increase of thresholds... + + 1 -138.94030980 -484.38549880 218.87454613 0.00E+00 0.55E+00* 0.56E+00* 0.15E+02 0.71E+02 NoneDa 0. + 2 -148.41415985 -439.05318457 164.06838185 -0.95E+01* 0.64E+00* 0.51E+00* 0.77E+01 0.47E+02 Damp 0. + 3 -153.47110392 -465.24761508 185.20586828 -0.51E+01* 0.35E+00* 0.21E+00* 0.56E+01 0.31E+02 Damp 0. + 4 -154.25180830 -457.07784348 176.25539231 -0.78E+00* 0.78E-01* 0.12E+00* 0.15E+01 0.13E+01 Damp 0. + 5 -154.27325048 -458.91850182 178.07460846 -0.21E-01* 0.14E-01* 0.22E-01* 0.19E+00 0.36E+00 Damp 0. + 6 -154.27386972 -458.61457664 177.77006405 -0.62E-03* 0.25E-02 0.39E-02 0.26E-01 0.59E-01 Damp 0. + + Fermi aufbau procedure completed! + nOcc= 4 1 3 1 3 1 2 1 + + 7 -154.27388983 -458.66522296 177.82069025 -0.20E-04* 0.46E-03 0.62E-03 0.15E-02 0.50E-03 Damp 0. + 8 -154.27389064 -458.65695382 177.81242031 -0.81E-06* 0.13E-03 0.11E-03 0.16E-03 0.38E-03 Damp 0. + 9 -154.27389068 -458.65834320 177.81380965 -0.46E-07 0.23E-04 0.17E-04 0.23E-04 0.17E-05 Damp 0. + + Restore thresholds... + + 10 -154.27389069 -458.65812159 177.81358803 -0.38E-08* 0.99E-05 0.50E-05 0.15E-05 0.17E-06 Damp 0. + 11 -154.27389069 -458.65816038 177.81362682 -0.48E-09 0.34E-05 0.50E-05 0.18E-06 0.12E-06 QNRc2D 0. + + Convergence after 11 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -154.2738906889 + One-electron energy -458.6581603817 + Two-electron energy 177.8136268183 + Nuclear repulsion energy 126.5706428745 + Kinetic energy (interpolated) 152.9731874192 + Virial theorem 1.0085028186 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000000 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 + Energy -11.0304 -1.0723 -0.6003 -0.4520 0.6681 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C 1s 0.9930 -0.2404 0.0089 0.0000 -0.1739 + 2 C 2s 0.0264 0.6250 -0.0284 0.0000 1.1237 + 3 C 2px 0.0036 -0.1089 -0.4463 -0.5914 0.5188 + 4 C 2py 0.0036 -0.1089 -0.4463 0.5914 0.5188 + 5 H 1s -0.0096 0.1719 -0.4258 0.0000 -1.2495 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 + Energy -0.6257 0.5556 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5571 -0.9229 + 2 H 1s 0.4849 1.2308 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 2 3 4 5 + Energy -11.0308 -0.8594 -0.3902 0.5811 0.7612 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C 1s 0.9920 0.2236 0.0534 0.1558 -0.1857 + 2 C 2s 0.0366 -0.6651 -0.2375 -0.8617 1.1928 + 3 C 2px 0.0041 0.0953 0.8061 -0.1409 0.6794 + 4 C 2py -0.0046 -0.1933 0.0591 1.2784 0.4085 + 5 H 1s -0.0098 -0.3220 0.4084 -0.0359 -1.2727 + + Molecular orbitals for symmetry species 4: b1g + + Orbital 1 2 + Energy -0.5095 0.7405 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5739 -1.1318 + 2 H 1s 0.6162 1.2224 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 2 3 4 5 + Energy -11.0308 -0.8594 -0.3902 0.5811 0.7612 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C 1s -0.9920 0.2236 0.0534 0.1558 -0.1857 + 2 C 2s -0.0366 -0.6651 -0.2375 -0.8617 1.1928 + 3 C 2px 0.0046 -0.1933 0.0591 1.2784 0.4085 + 4 C 2py -0.0041 0.0953 0.8061 -0.1409 0.6794 + 5 H 1s 0.0098 -0.3220 0.4084 -0.0359 -1.2727 + + Molecular orbitals for symmetry species 6: b2g + + Orbital 1 2 + Energy -0.5095 0.7405 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5739 -1.1318 + 2 H 1s 0.6162 1.2224 + + Molecular orbitals for symmetry species 7: b3g + + Orbital 1 2 3 4 5 + Energy -11.0310 -0.7074 0.6503 0.7828 0.9089 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.9910 -0.1884 0.0000 -0.2731 -0.1618 + 2 C 2s -0.0484 0.5939 0.0000 1.6992 1.0011 + 3 C 2px 0.0041 0.2174 1.0151 0.1658 -1.0656 + 4 C 2py 0.0041 0.2174 -1.0151 0.1658 -1.0656 + 5 H 1s 0.0102 0.4787 0.0000 -1.2715 0.3948 + + Molecular orbitals for symmetry species 8: au + + Orbital 1 2 + Energy -0.4166 0.9154 + Occ. No. 2.0000 0.0000 + + 1 C 2pz 0.5738 -1.3210 + 2 H 1s 0.7309 1.2014 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H + 1s 1.9922 0.9468 + 2s 1.1841 0.0000 + 2px 0.9589 0.0000 + 2pz 1.0123 0.0000 + 2py 0.9589 0.0000 + Total 6.1065 0.9468 + + N-E -0.1065 0.0532 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -25.6691 XY= 0.0000 XZ= 0.0000 YY= -25.6691 + YZ= 0.0000 ZZ= -24.5371 + In traceless form (Debye*Ang) + XX= -0.5660 XY= 0.0000 XZ= 0.0000 YY= -0.5660 + YZ= 0.0000 ZZ= 1.1319 +--- Stop Module: last_energy at Fri Oct 7 14:28:54 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:28:55 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:28:55 2016 /rc=0 --- diff --git a/test/examples/test020.input.out b/test/examples/test020.input.out new file mode 100644 index 0000000000000000000000000000000000000000..3ec2633cdaca20099a9e382f3a47cd4dfbda2fa5 --- /dev/null +++ b/test/examples/test020.input.out @@ -0,0 +1,1820 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test020.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test020.input.27988 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:28:55 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Symmetry + x z + Basis Set + C.cc-pVDZ.... + C 0.0 0.0 0.0 + End of Basis + Basis Set + H.cc-pVDZ.... + HA 1.67103 -1.18160 0.0000000000 + HB 0.0000000000 1.18160 1.67103 + End of Basis + &SCF &END + &ALASKA &END + &SLAPAF &END + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + &MCKINLEY &END + Perturbation + Hessian + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:28:55 2016 +--- Start Module: seward at Fri Oct 7 14:28:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:28:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 HA 1.671030 -1.181600 0.000000 0.884271 -0.625276 0.000000 + 3 HA -1.671030 -1.181600 0.000000 -0.884271 -0.625276 0.000000 + 4 HB 0.000000 1.181600 1.671030 0.000000 0.625276 0.884271 + 5 HB 0.000000 1.181600 -1.671030 0.000000 0.625276 -0.884271 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.046587 0.000000 + 3 HA 2.046587 3.342060 0.000000 + 4 HB 2.046587 3.342065 3.342065 0.000000 + 5 HB 2.046587 3.342065 3.342065 3.342060 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.083007 0.000000 + 3 HA 1.083007 1.768542 0.000000 + 4 HB 1.083007 1.768545 1.768545 0.000000 + 5 HB 1.083007 1.768545 1.768545 1.768542 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + + Nuclear Potential Energy 13.52213698 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + +--- Stop Module: seward at Fri Oct 7 14:28:56 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:28:57 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:28:57 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:28:56 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 HA 0.88427 -0.62528 0.00000 + 3 HB 0.00000 0.62528 0.88427 + 4 HA -0.88427 -0.62528 0.00000 + 5 HB 0.00000 0.62528 -0.88427 + -------------------------------------------- + Nuclear repulsion energy = 13.522137 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 12 7 7 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 15 8 8 3 + Number of basis functions 15 8 8 3 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -39.98956587 -77.83603029 24.32432745 0.00E+00 0.34E+00* 0.18E+00* 0.37E+01 0.32E+02 NoneDa 0. + 2 -40.17427973 -80.53048785 26.83407114 -0.18E+00* 0.87E-01* 0.59E-01* 0.23E+01 0.10E+02 Damp 0. + 3 -40.19514141 -79.56991309 25.85263470 -0.21E-01* 0.41E-01* 0.59E-01* 0.72E+00 0.16E+00 QNRc2D 0. + 4 -40.19838809 -79.87715258 26.15662752 -0.32E-02* 0.72E-02* 0.26E-02* 0.62E-01 0.12E-01 QNRc2D 0. + 5 -40.19853147 -79.86486467 26.14419622 -0.14E-03* 0.30E-02* 0.70E-03* 0.19E-01 0.18E-01 QNRc2D 0. + 6 -40.19854456 -79.85971288 26.13903135 -0.13E-04* 0.10E-03* 0.57E-04 0.30E-02 0.22E-02 QNRc2D 0. + 7 -40.19854458 -79.85959375 26.13891220 -0.20E-07* 0.43E-05 0.39E-05 0.18E-03 0.35E-03 QNRc2D 0. + 8 -40.19854458 -79.85958956 26.13890800 -0.46E-10 0.38E-06 0.18E-06 0.10E-04 0.10E-04 QNRc2D 0. + + Convergence after 8 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -40.1985445783 + One-electron energy -79.8595895595 + Two-electron energy 26.1389080037 + Nuclear repulsion energy 13.5221369774 + Kinetic energy (interpolated) 40.1429611103 + Virial theorem 1.0013846380 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000001848 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -11.2130 -0.9449 -0.5443 0.1939 0.2751 0.5891 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0017 -0.0305 0.0000 -0.0975 0.0000 0.0000 + 2 C 2s 0.0098 0.7324 0.0000 0.1448 0.0000 0.0000 + 3 C *s -0.0108 -0.1931 0.0000 2.2889 0.0000 0.0000 + 4 C 2py 0.0000 0.0000 -0.6343 0.0000 -0.4437 0.4562 + 5 C *py 0.0000 0.0000 0.1011 0.0000 -1.2138 -1.4498 + 6 C *d0 0.0000 0.0000 -0.0235 0.0000 -0.0205 0.1071 + 7 C *d2+ 0.0000 0.0000 0.0136 0.0000 0.0119 -0.0618 + 8 HA 1s 0.0000 0.4484 0.5413 -0.0230 -0.0668 -1.1489 + 9 HA *s 0.0018 -0.1842 -0.1395 -1.1945 -1.8386 0.6068 + 10 HA *px 0.0005 -0.0305 -0.0238 0.0163 0.0212 -0.0312 + 11 HA *py -0.0004 0.0216 -0.0019 -0.0115 -0.0145 -0.0205 + 12 HB 1s 0.0000 0.4484 -0.5413 -0.0230 0.0668 1.1489 + 13 HB *s 0.0018 -0.1842 0.1395 -1.1945 1.8386 -0.6068 + 14 HB *py 0.0004 -0.0216 -0.0019 0.0115 -0.0145 -0.0205 + 15 HB *pz 0.0005 -0.0305 0.0238 0.0163 -0.0212 0.0312 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.5443 0.2751 0.5891 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px -0.6343 0.4437 -0.4562 + 2 C *px 0.1011 1.2138 1.4498 + 3 C *d2- 0.0271 -0.0237 0.1236 + 4 HA 1s -0.7656 -0.0944 -1.6247 + 5 HA *s 0.1973 -2.6002 0.8581 + 6 HA *px 0.0150 0.0294 -0.0016 + 7 HA *py -0.0238 -0.0212 0.0312 + 8 HB *px -0.0187 -0.0005 0.0425 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.5443 0.2751 0.5891 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6343 0.4437 -0.4562 + 2 C *pz -0.1011 1.2138 1.4498 + 3 C *d1- 0.0271 0.0237 -0.1236 + 4 HA *pz 0.0187 -0.0005 0.0425 + 5 HB 1s 0.7656 -0.0944 -1.6247 + 6 HB *s -0.1973 -2.6002 0.8581 + 7 HB *py -0.0238 0.0212 -0.0312 + 8 HB *pz -0.0150 0.0294 -0.0016 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C HA HB + 1s 2.0036 1.2621 1.2621 + 2s 1.4315 0.0000 0.0000 + 2px 1.1784 0.0000 0.0000 + 2pz 1.1784 0.0000 0.0000 + 2py 1.1784 0.0000 0.0000 + *s -0.3683 -0.3275 -0.3275 + *px -0.1698 0.0159 0.0055 + *pz -0.1698 0.0055 0.0159 + *py -0.1698 0.0107 0.0107 + *d2+ 0.0034 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0102 0.0000 0.0000 + *d1- 0.0136 0.0000 0.0000 + *d2- 0.0136 0.0000 0.0000 + Total 6.1334 0.9666 0.9666 + + N-E -0.1334 0.0334 0.0334 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -8.3338 XY= 0.0000 XZ= 0.0000 YY= -8.3338 + YZ= 0.0000 ZZ= -8.3338 + In traceless form (Debye*Ang) + XX= 0.0000 XY= 0.0000 XZ= 0.0000 YY= 0.0000 + YZ= 0.0000 ZZ= 0.0000 +--- Stop Module: scf at Fri Oct 7 14:28:57 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:28:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:28:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C y 1 1 + 2 HA x 2 1 3 -1 + 3 HA y 2 1 3 1 + 4 HB y 4 1 5 1 + 5 HB z 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 6 C x 1 1 + 7 HA x 2 1 3 1 + 8 HA y 2 1 3 -1 + 9 HB x 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 10 C z 1 1 + 11 HA z 2 1 3 1 + 12 HB y 4 1 5 -1 + 13 HB z 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 14 HA z 2 1 3 -1 + 15 HB x 4 1 5 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 525087. entities were prescreened and 516353. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + C y 0.1180673E-12 + HA x -0.4682632E-02 + HA y 0.3310770E-02 + HB y -0.3310770E-02 + HB z -0.4682632E-02 + +--- Stop Module: alaska at Fri Oct 7 14:28:58 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:28:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:28:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 2 + Angles : 3 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.19854458 0.00000000 0.011470 0.011470 nrc002 0.023322 nrc002 -40.19867833 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1043E-01 0.1200E-02 No + 0.1147E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1166E-01 0.1800E-02 No + 0.1147E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 1.680553 -1.188330 0.000000 + HB 0.000000 1.188330 1.680553 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 0.889310 -0.628837 0.000000 + HB 0.000000 0.628837 0.889310 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.058248 0.000000 + 3 HA 2.058248 3.361106 0.000000 + 4 HB 2.058248 3.361105 3.361105 0.000000 + 5 HB 2.058248 3.361105 3.361105 3.361106 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.089178 0.000000 + 3 HA 1.089178 1.778621 0.000000 + 4 HB 1.089178 1.778620 1.778620 0.000000 + 5 HB 1.089178 1.778620 1.778620 1.778621 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0058 + +--- Stop Module: slapaf at Fri Oct 7 14:28:59 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:29:00 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:29:00 2016 +*** +--- Start Module: seward at Fri Oct 7 14:29:00 2016 +--- Stop Module: seward at Fri Oct 7 14:29:01 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:01 2016 +--- Stop Module: scf at Fri Oct 7 14:29:02 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:29:03 2016 +--- Stop Module: alaska at Fri Oct 7 14:29:04 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:29:04 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.19854458 0.00000000 0.011470 0.011470 nrc002 0.023322 nrc002 -40.19867833 RS-RFO None 0 + 2 -40.19870491 -0.00016033 0.002333 0.002333 nrc002 0.006091 nrc002 -40.19871201 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2724E-02 0.1200E-02 No + 0.2333E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3046E-02 0.1800E-02 No + 0.2333E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 1.683041 -1.190087 0.000000 + HB 0.000000 1.190087 1.683041 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 0.890627 -0.629767 0.000000 + HB 0.000000 0.629767 0.890627 + +--- Stop Module: slapaf at Fri Oct 7 14:29:05 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:29:05 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:29:05 2016 +*** +--- Start Module: seward at Fri Oct 7 14:29:05 2016 +--- Stop Module: seward at Fri Oct 7 14:29:06 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:06 2016 +--- Stop Module: scf at Fri Oct 7 14:29:07 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:29:08 2016 +--- Stop Module: alaska at Fri Oct 7 14:29:09 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:29:09 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.19854458 0.00000000 0.011470 0.011470 nrc002 0.023322 nrc002 -40.19867833 RS-RFO None 0 + 2 -40.19870491 -0.00016033 0.002333 0.002333 nrc002 0.006091 nrc002 -40.19871201 RS-RFO BFGS 0 + 3 -40.19871198 -0.00000707 0.000006-0.000006 nrc002 -0.000015 nrc002 -40.19871198 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.6558E-05 0.1200E-02 Yes + 0.5564E-05 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.7332E-05 0.1800E-02 Yes + 0.5563E-05 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 3 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 1.683034 -1.190084 0.000000 + HB 0.000000 1.190084 1.683034 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + HA 0.890623 -0.629765 0.000000 + HB 0.000000 0.629765 0.890623 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.061287 0.000000 + 3 HA 2.061287 3.366068 0.000000 + 4 HB 2.061287 3.366066 3.366066 0.000000 + 5 HB 2.061287 3.366066 3.366066 3.366068 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.090786 0.000000 + 3 HA 1.090786 1.781247 0.000000 + 4 HB 1.090786 1.781246 1.781246 0.000000 + 5 HB 1.090786 1.781246 1.781246 1.781247 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0074 + +--- Stop Module: slapaf at Fri Oct 7 14:29:09 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:29:11 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:29:11 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:29:11 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 HA 1.683034 -1.190084 0.000000 0.890623 -0.629765 0.000000 + 3 HA -1.683034 -1.190084 0.000000 -0.890623 -0.629765 0.000000 + 4 HB 0.000000 1.190084 1.683034 0.000000 0.629765 0.890623 + 5 HB 0.000000 1.190084 -1.683034 0.000000 0.629765 -0.890623 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 2.061287 0.000000 + 3 HA 2.061287 3.366068 0.000000 + 4 HB 2.061287 3.366066 3.366066 0.000000 + 5 HB 2.061287 3.366066 3.366066 3.366068 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 HA 3 HA 4 HB 5 HB + 1 C 0.000000 + 2 HA 1.090786 0.000000 + 3 HA 1.090786 1.781247 0.000000 + 4 HB 1.090786 1.781246 1.781246 0.000000 + 5 HB 1.090786 1.781246 1.781246 1.781247 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 HA 1 C 3 HA 109.47 + 2 HA 1 C 4 HB 109.47 + 2 HA 1 C 5 HB 109.47 + 3 HA 1 C 4 HB 109.47 + 3 HA 1 C 5 HB 109.47 + 4 HB 1 C 5 HB 109.47 + + + Nuclear Potential Energy 13.42570845 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 15 8 8 3 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:29:11 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:11 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 HA 0.89062 -0.62977 0.00000 + 3 HB 0.00000 0.62977 0.89062 + 4 HA -0.89062 -0.62977 0.00000 + 5 HB 0.00000 0.62977 -0.89062 + -------------------------------------------- + Nuclear repulsion energy = 13.425708 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 12 7 7 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 15 8 8 3 + Number of basis functions 15 8 8 3 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -40.19871198 -79.67811097 26.05369054 0.00E+00 0.13E-05 0.13E-05 0.55E+01 0.33E+02 NoneDa 0. + 2 -40.19871198 -79.67812306 26.05370263 -0.90E-11 0.56E-06 0.53E-06 0.17E-04 0.96E-04 Damp 0. + + Convergence after 2 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -40.1987119778 + One-electron energy -79.6781230571 + Two-electron energy 26.0537026251 + Nuclear repulsion energy 13.4257084541 + Kinetic energy (interpolated) 40.0989250457 + Virial theorem 1.0024885189 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000005610 + Max non-diagonal Fock matrix element 0.0000005257 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -11.2166 -0.9417 -0.5424 0.1929 0.2739 0.5895 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0017 -0.0293 0.0000 -0.0974 0.0000 0.0000 + 2 C 2s 0.0095 0.7350 0.0000 0.1483 0.0000 0.0000 + 3 C *s -0.0105 -0.1889 0.0000 2.2659 0.0000 0.0000 + 4 C 2py 0.0000 0.0000 -0.6328 0.0000 -0.4458 0.4534 + 5 C *py 0.0000 0.0000 0.0988 0.0000 -1.2046 -1.4253 + 6 C *d0 0.0000 0.0000 -0.0234 0.0000 -0.0202 0.1086 + 7 C *d2+ 0.0000 0.0000 0.0135 0.0000 0.0116 -0.0627 + 8 HA 1s 0.0000 0.4446 0.5402 -0.0259 -0.0701 -1.1532 + 9 HA *s 0.0017 -0.1825 -0.1381 -1.1862 -1.8141 0.6333 + 10 HA *px 0.0005 -0.0302 -0.0237 0.0160 0.0207 -0.0314 + 11 HA *py -0.0004 0.0214 -0.0017 -0.0113 -0.0145 -0.0222 + 12 HB 1s 0.0000 0.4446 -0.5402 -0.0259 0.0701 1.1532 + 13 HB *s 0.0017 -0.1825 0.1381 -1.1862 1.8141 -0.6333 + 14 HB *py 0.0004 -0.0214 -0.0017 0.0113 -0.0145 -0.0222 + 15 HB *pz 0.0005 -0.0302 0.0237 0.0160 -0.0207 0.0314 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.5424 0.2739 0.5895 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px -0.6328 0.4458 -0.4534 + 2 C *px 0.0988 1.2046 1.4253 + 3 C *d2- 0.0270 -0.0233 0.1254 + 4 HA 1s -0.7640 -0.0991 -1.6308 + 5 HA *s 0.1953 -2.5656 0.8956 + 6 HA *px 0.0150 0.0292 0.0000 + 7 HA *py -0.0237 -0.0207 0.0314 + 8 HB *px -0.0185 -0.0001 0.0444 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.5424 0.2739 0.5895 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6328 0.4458 -0.4534 + 2 C *pz -0.0988 1.2046 1.4253 + 3 C *d1- 0.0270 0.0233 -0.1254 + 4 HA *pz 0.0185 -0.0001 0.0444 + 5 HB 1s 0.7640 -0.0991 -1.6308 + 6 HB *s -0.1953 -2.5656 0.8956 + 7 HB *py -0.0237 0.0207 -0.0314 + 8 HB *pz -0.0150 0.0292 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C HA HB + 1s 2.0035 1.2575 1.2575 + 2s 1.4362 0.0000 0.0000 + 2px 1.1741 0.0000 0.0000 + 2pz 1.1741 0.0000 0.0000 + 2py 1.1741 0.0000 0.0000 + *s -0.3605 -0.3250 -0.3250 + *px -0.1662 0.0157 0.0053 + *pz -0.1662 0.0053 0.0157 + *py -0.1662 0.0105 0.0105 + *d2+ 0.0034 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0101 0.0000 0.0000 + *d1- 0.0135 0.0000 0.0000 + *d2- 0.0135 0.0000 0.0000 + Total 6.1435 0.9641 0.9641 + + N-E -0.1435 0.0359 0.0359 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -8.3592 XY= 0.0000 XZ= 0.0000 YY= -8.3592 + YZ= 0.0000 ZZ= -8.3592 + In traceless form (Debye*Ang) + XX= 0.0000 XY= 0.0000 XZ= 0.0000 YY= 0.0000 + YZ= 0.0000 ZZ= 0.0000 +--- Stop Module: last_energy at Fri Oct 7 14:29:12 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:29:12 2016 /rc=0 --- +*** +--- Start Module: mckinley at Fri Oct 7 14:29:13 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCKINLEY with 2000 MB of memory + at 14:29:13 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient or Hessian: .100E-06 + + ************************************************************************************************************************** + * * + * All data is written to disk, and could be accessed through the MCLR or RASSI program. * + * * + ************************************************************************************************************************** +--- Stop Module: mckinley at Fri Oct 7 14:29:14 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: mclr at Fri Oct 7 14:29:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCLR with 2000 MB of memory + at 14:29:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Ordinary integral handling + OrdInt status: non-squared + + + Wave function specifications: + ----------------------------- + Wavefunction type: SCF + Number of irreducible symmetry groups 4 + Number of basis functions 15 8 8 3 + Number of occupied orbitals 3 1 1 0 + SCF energy = -40.1987119778 + Convergence threshold= 0.00010000 + Max number of iterations in PCG: 200 + + + Perturbation specifications: + ----------------------------- + + Number of perturbations in each symmetry 6 5 5 2 + Type of perturbation: Hessian + + Perturbations: + -------------- + + ------------------------------------- + No. Symmetry Center Direction + ------------------------------------- + 1 a1 C y + 2 a1 HA x + 3 a1 HA y + 4 a1 HB y + 5 a1 HB z + 6 a1 MLTPL 1 Y + 7 b1 C x + 8 b1 HA x + 9 b1 HA y + 10 b1 HB x + 11 b1 MLTPL 1 X + 12 b2 C z + 13 b2 HA z + 14 b2 HB y + 15 b2 HB z + 16 b2 MLTPL 1 Z + 17 a2 HA z + 18 a2 HB x + ------------------------------------- + + + Linear response function is computed for Restricted Hartree-Fock wavefunction + + Process perturbation number 1 + Perturbation no: 1 converged in 5 steps. + + Process perturbation number 2 + Perturbation no: 2 converged in 5 steps. + + Process perturbation number 3 + Perturbation no: 3 converged in 5 steps. + + Process perturbation number 4 + Perturbation no: 4 converged in 5 steps. + + Process perturbation number 5 + Perturbation no: 5 converged in 5 steps. + + Process perturbation number 6 + Perturbation no: 6 converged in 4 steps. + + Process perturbation number 7 + Perturbation no: 7 converged in 4 steps. + + Process perturbation number 8 + Perturbation no: 8 converged in 4 steps. + + Process perturbation number 9 + Perturbation no: 9 converged in 4 steps. + + Process perturbation number 10 + Perturbation no: 10 converged in 4 steps. + + Process perturbation number 11 + Perturbation no: 11 converged in 4 steps. + + Process perturbation number 12 + Perturbation no: 12 converged in 4 steps. + + Process perturbation number 13 + Perturbation no: 13 converged in 4 steps. + + Process perturbation number 14 + Perturbation no: 14 converged in 4 steps. + + Process perturbation number 15 + Perturbation no: 15 converged in 4 steps. + + Process perturbation number 16 + Perturbation no: 16 converged in 4 steps. + + Process perturbation number 17 + Perturbation no: 17 converged in 3 steps. + + Process perturbation number 18 + Perturbation no: 18 converged in 3 steps. + + + *********************************** + * * + * Harmonic frequencies in cm-1 * + * Intensities in km/mole * + * * + * No correction due to curvlinear * + * representations has been done * + * * + *********************************** + + + Symmetry a1 + ============== + + 1 2 3 4 5 + + Freq. 0.03 1433.28 1647.87 3164.82 3285.62 + + Intensity: 0.995E-12 0.990E+01 0.102E-10 0.257E-09 0.344E+02 + + C y 0.44721 -0.12445 0.00000 0.00000 -0.09279 + HA x 0.00000 0.33000 -0.28868 0.40825 -0.41420 + HA y 0.44721 0.37044 -0.40825 -0.28868 0.27619 + HB y 0.44721 0.37044 0.40825 0.28867 0.27620 + HB z 0.00000 -0.33000 -0.28868 0.40825 0.41420 + + + + Symmetry b1 + ============== + + 1 2 3 4 + + Freq. i0.21 3.25 1433.28 3285.62 + + Intensity: 0.915E-09 0.686E-10 0.990E+01 0.344E+02 + + C x 0.44437 -0.01592 -0.12445 -0.09279 + HA x 0.48417 0.33741 0.13710 0.56908 + HA y 0.05629 0.49968 0.33000 -0.41420 + HB x 0.40457 -0.36925 0.60379 -0.01669 + + + + Symmetry b2 + ============== + + 1 2 3 4 + + Freq. i0.32 3.12 1433.28 3285.62 + + Intensity: 0.147E-08 0.164E-08 0.990E+01 0.344E+02 + + C z 0.43971 0.02603 -0.12445 -0.09279 + HA z 0.37523 0.37898 0.60379 -0.01669 + HB y -0.09119 0.49915 -0.33000 0.41420 + HB z 0.50420 -0.32692 0.13710 0.56908 + + + + Symmetry a2 + ============== + + 1 2 + + Freq. 4.23 1647.87 + + HA z -0.70711 0.70711 + HB x 0.50000 0.50000 + + + + ********************* + * * + * THERMOCHEMISTRY * + * * + ********************* + + Mass-centered Coordinates (Angstrom): + *********************************************************** + Label N X Y Z Mass + ----------------------------------------------------------- + C 6 0.000000 0.000000 0.000000 12.00000 + HA 1 -0.629765 0.000000 0.890623 1.00782 + HB 1 0.629765 0.890623 0.000000 1.00782 + HA 1 -0.629765 0.000000 -0.890623 1.00782 + HB 1 0.629765 -0.890623 0.000000 1.00782 + ----------------------------------------------------------- + Molecular mass: 16.031300 + Rotational Constants (cm-1): 5.2719 5.2719 5.2719 + Rotational Constants (GHz) : 158.0462 158.0463 158.0463 + Rotational temperatures (K): 7.5850 7.5850 7.5850 + Rotational Symmetry factor: 1 + Vibrational temperature (K): + 2062.17 2370.92 4553.47 4727.27 2062.17 + 4727.27 2062.17 4727.27 2370.92 + Number of trans. and rot. degrees of freedom: 6 + ZPVE 29.474 kcal/mol 0.046970 au. + + ***************************************************** + Temperature = 0.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.100000D+01 0.000 + Rotational 0.100000D+01 2.981 + Vibrational 0.100000D+01 0.000 + TOTAL 0.100000D+01 2.981 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.000 kcal/mol 0.000000 au. + Rotational 0.000 kcal/mol 0.000000 au. + Vibrational 29.474 kcal/mol 0.046970 au. + TOTAL 29.474 kcal/mol 0.046970 au. + + Thermal contributions to + ENTHALPY 29.474 kcal/mol 0.046970 au. + GIBBS FREE ENERGY 29.474 kcal/mol 0.046970 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 100.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.381467D+27 28.835 + Rotational 0.848478D+02 11.806 + Vibrational 0.386102D-64 0.000 + TOTAL 0.124968D-35 40.640 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.298 kcal/mol 0.000475 au. + Rotational 0.298 kcal/mol 0.000475 au. + Vibrational 29.474 kcal/mol 0.046970 au. + TOTAL 30.070 kcal/mol 0.047920 au. + + Thermal contributions to + ENTHALPY 30.269 kcal/mol 0.048236 au. + GIBBS FREE ENERGY 26.205 kcal/mol 0.041760 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 273.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.172068D+28 33.824 + Rotational 0.382723D+03 14.799 + Vibrational 0.254810D-23 0.033 + TOTAL 0.167804D+07 48.657 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.814 kcal/mol 0.001297 au. + Rotational 0.814 kcal/mol 0.001297 au. + Vibrational 29.482 kcal/mol 0.046982 au. + TOTAL 31.109 kcal/mol 0.049576 au. + + Thermal contributions to + ENTHALPY 31.652 kcal/mol 0.050441 au. + GIBBS FREE ENERGY 18.369 kcal/mol 0.029272 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 298.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.196237D+28 34.259 + Rotational 0.436481D+03 15.061 + Vibrational 0.243440D-21 0.059 + TOTAL 0.208515D+09 49.379 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.888 kcal/mol 0.001416 au. + Rotational 0.888 kcal/mol 0.001416 au. + Vibrational 29.489 kcal/mol 0.046994 au. + TOTAL 31.266 kcal/mol 0.049825 au. + + Thermal contributions to + ENTHALPY 31.858 kcal/mol 0.050769 au. + GIBBS FREE ENERGY 17.143 kcal/mol 0.027319 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 323.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.221442D+28 34.659 + Rotational 0.492543D+03 15.301 + Vibrational 0.114966D-19 0.096 + TOTAL 0.125393D+11 50.056 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.963 kcal/mol 0.001534 au. + Rotational 0.963 kcal/mol 0.001534 au. + Vibrational 29.501 kcal/mol 0.047012 au. + TOTAL 31.426 kcal/mol 0.050081 au. + + Thermal contributions to + ENTHALPY 32.068 kcal/mol 0.051104 au. + GIBBS FREE ENERGY 15.900 kcal/mol 0.025338 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 373.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.274802D+28 35.375 + Rotational 0.611229D+03 15.730 + Vibrational 0.546663D-17 0.206 + TOTAL 0.918213D+13 51.311 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 1.112 kcal/mol 0.001772 au. + Rotational 1.112 kcal/mol 0.001772 au. + Vibrational 29.539 kcal/mol 0.047074 au. + TOTAL 31.763 kcal/mol 0.050618 au. + + Thermal contributions to + ENTHALPY 32.504 kcal/mol 0.051799 au. + GIBBS FREE ENERGY 13.365 kcal/mol 0.021299 au. + ----------------------------------------------------- + + + ************************************ + * * + * Polarizabilities * + * * + ************************************ + + + + 13.00796609 + 0.00000000 13.00795245 + 0.00000000 0.00000000 13.00796609 + + + Isotopic shifts: + ---------------- + + + + + **************************************** + * * + * Isotope shifted frequencies in cm-1 * + * * + **************************************** + + + Single substitutions: + ----------------------- + + Masses: + ======= + 11 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.33 i0.21 0.03 3.12 3.25 4.23 + + + 7 8 9 10 11 12 + + Freq. 1443.29 1443.29 1443.29 1647.87 1647.87 3164.82 + + + 13 14 15 + + Freq. 3299.45 3299.45 3299.45 + + + Masses: + ======= + 13 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.31 i0.20 0.03 3.12 3.25 4.23 + + + 7 8 9 10 11 12 + + Freq. 1424.45 1424.45 1424.45 1647.87 1647.87 3164.82 + + + 13 14 15 + + Freq. 3273.75 3273.75 3273.75 + + + Masses: + ======= + 14 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.31 i0.19 0.03 3.12 3.25 4.23 + + + 7 8 9 10 11 12 + + Freq. 1416.74 1416.74 1416.74 1647.87 1647.87 3164.82 + + + 13 14 15 + + Freq. 3263.64 3263.64 3263.64 + + + Masses: + ======= + 12 2 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.32 i0.20 0.03 2.81 2.88 3.90 + + + 7 8 9 10 11 12 + + Freq. 1262.99 1262.99 1426.59 1585.97 1585.97 2380.86 + + + 13 14 15 + + Freq. 3199.96 3285.42 3285.42 + + + Masses: + ======= + 12 3 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.31 i0.19 0.03 2.54 2.66 3.78 + + + 7 8 9 10 11 12 + + Freq. 1184.61 1184.61 1417.18 1577.23 1577.23 2015.91 + + + 13 14 15 + + Freq. 3198.92 3285.36 3285.36 + + + Masses: + ======= + 12 1 1 2 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.31 i0.20 0.03 2.71 3.00 3.91 + + + 7 8 9 10 11 12 + + Freq. 1262.99 1262.99 1426.59 1585.96 1585.97 2380.86 + + + 13 14 15 + + Freq. 3199.96 3285.42 3285.42 + + + Masses: + ======= + 12 1 1 3 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.30 i0.20 0.03 2.46 2.77 3.80 + + + 7 8 9 10 11 12 + + Freq. 1184.61 1184.61 1417.18 1577.23 1577.23 2015.91 + + + 13 14 15 + + Freq. 3198.92 3285.36 3285.36 + + + + Full substitutions: + ----------------------- + + Masses: + ======= + 12 2 2 2 2 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.29 i0.18 0.03 2.21 2.30 2.99 + + + 7 8 9 10 11 12 + + Freq. 1082.87 1082.87 1082.87 1165.70 1165.70 2238.78 + + + 13 14 15 + + Freq. 2434.08 2434.08 2434.08 + + + Masses: + ======= + 12 3 3 3 3 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.26 i0.17 0.02 1.81 1.88 2.44 + + + 7 8 9 10 11 12 + + Freq. 927.23 927.23 927.23 952.57 952.57 1829.46 + + + 13 14 15 + + Freq. 2079.26 2079.27 2079.27 + + + Masses: + ======= + 11 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.33 i0.21 0.03 3.12 3.25 4.23 + + + 7 8 9 10 11 12 + + Freq. 1443.29 1443.29 1443.29 1647.87 1647.87 3164.82 + + + 13 14 15 + + Freq. 3299.45 3299.45 3299.45 + + + Masses: + ======= + 13 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.31 i0.20 0.03 3.12 3.25 4.23 + + + 7 8 9 10 11 12 + + Freq. 1424.45 1424.45 1424.45 1647.87 1647.87 3164.82 + + + 13 14 15 + + Freq. 3273.75 3273.75 3273.75 + + + Masses: + ======= + 14 1 1 1 1 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i0.31 i0.19 0.03 3.12 3.25 4.23 + + + 7 8 9 10 11 12 + + Freq. 1416.74 1416.74 1416.74 1647.87 1647.87 3164.82 + + + 13 14 15 + + Freq. 3263.64 3263.64 3263.64 + + + + The response parameters are written to the file RESP. +--- Stop Module: mclr at Fri Oct 7 14:29:15 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:29:15 2016 /rc=0 --- diff --git a/test/examples/test021.input.out b/test/examples/test021.input.out new file mode 100644 index 0000000000000000000000000000000000000000..1f91ac84d7e1582973a0a8d939d11f06121c2f9e --- /dev/null +++ b/test/examples/test021.input.out @@ -0,0 +1,1659 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test021.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test021.input.24576 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:29:16 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Direct + Title + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + Symmetry + x y z + Basis set + C.STO-3G.... + C1 -2.2605736462 -1.3103305507 0.0000000000 + C2 0.0000000000 2.6246282999 0.0000000000 + End of basis + Basis set + H.STO-3G.... + H1 -4.0412986136 -2.3332873280 0.0000000000 + H2 0.0000000000 4.6664641520 0.0000000000 + End of basis + &SCF &END + Title + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + Core + ITERATIONS + 20 + Occupied + 6 4 5 3 1 1 1 0 + &ALASKA &END + &SLAPAF &END + Iterations + 10 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:29:16 2016 +--- Start Module: seward at Fri Oct 7 14:29:16 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:29:16 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + + Title: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 -2.260574 -1.310331 0.000000 -1.196244 -0.693397 0.000000 + 2 C1 2.260574 -1.310331 0.000000 1.196244 -0.693397 0.000000 + 3 C1 -2.260574 1.310331 0.000000 -1.196244 0.693397 0.000000 + 4 C1 2.260574 1.310331 0.000000 1.196244 0.693397 0.000000 + 5 C2 0.000000 2.624628 0.000000 0.000000 1.388893 0.000000 + 6 C2 0.000000 -2.624628 0.000000 0.000000 -1.388893 0.000000 + 7 H1 -4.041299 -2.333287 0.000000 -2.138563 -1.234722 0.000000 + 8 H1 4.041299 -2.333287 0.000000 2.138563 -1.234722 0.000000 + 9 H1 -4.041299 2.333287 0.000000 -2.138563 1.234722 0.000000 + 10 H1 4.041299 2.333287 0.000000 2.138563 1.234722 0.000000 + 11 H2 0.000000 4.666464 0.000000 0.000000 2.469386 0.000000 + 12 H2 0.000000 -4.666464 0.000000 0.000000 -2.469386 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C1 3 C1 4 C1 5 C2 6 C2 + 1 C1 0.000000 + 2 C1 4.521147 0.000000 + 3 C1 2.620661 5.225767 0.000000 + 4 C1 5.225767 2.620661 4.521147 0.000000 + 5 C2 4.538072 4.538072 2.614875 2.614875 0.000000 + 6 C2 2.614875 2.614875 4.538072 4.538072 5.249257 0.000000 + 7 H1 2.053636 6.384359 4.055482 7.279392 6.396329 4.051787 + 8 H1 6.384359 2.053636 7.279392 4.055482 6.396329 4.051787 + 9 H1 4.055482 7.279392 2.053636 6.384359 4.051787 6.396329 + 10 H1 7.279392 4.055482 6.384359 2.053636 4.051787 6.396329 + 11 H2 6.390013 6.390013 4.046458 4.046458 2.041836 7.291092 + 12 H2 4.046458 4.046458 6.390013 6.390013 7.291092 2.041836 + + 7 H1 8 H1 9 H1 10 H1 11 H2 12 H2 + 7 H1 0.000000 + 8 H1 8.082597 0.000000 + 9 H1 4.666575 9.333022 0.000000 + 10 H1 9.333022 4.666575 8.082597 0.000000 + 11 H2 8.082612 8.082612 4.666456 4.666456 0.000000 + 12 H2 4.666456 4.666456 8.082612 8.082612 9.332928 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C1 3 C1 4 C1 5 C2 6 C2 + 1 C1 0.000000 + 2 C1 2.392488 0.000000 + 3 C1 1.386794 2.765357 0.000000 + 4 C1 2.765357 1.386794 2.392488 0.000000 + 5 C2 2.401444 2.401444 1.383732 1.383732 0.000000 + 6 C2 1.383732 1.383732 2.401444 2.401444 2.777787 0.000000 + 7 H1 1.086738 3.378457 2.146069 3.852088 3.384791 2.144113 + 8 H1 3.378457 1.086738 3.852088 2.146069 3.384791 2.144113 + 9 H1 2.146069 3.852088 1.086738 3.378457 2.144113 3.384791 + 10 H1 3.852088 2.146069 3.378457 1.086738 2.144113 3.384791 + 11 H2 3.381449 3.381449 2.141294 2.141294 1.080493 3.858280 + 12 H2 2.141294 2.141294 3.381449 3.381449 3.858280 1.080493 + + 7 H1 8 H1 9 H1 10 H1 11 H2 12 H2 + 7 H1 0.000000 + 8 H1 4.277126 0.000000 + 9 H1 2.469445 4.938822 0.000000 + 10 H1 4.938822 2.469445 4.277126 0.000000 + 11 H2 4.277134 4.277134 2.469382 2.469382 0.000000 + 12 H2 2.469382 2.469382 4.277134 4.277134 4.938773 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 C1 1 C1 6 C2 120.17 + 3 C1 1 C1 7 H1 119.88 + 6 C2 1 C1 7 H1 119.95 + 4 C1 2 C1 6 C2 120.17 + 4 C1 2 C1 8 H1 119.88 + 6 C2 2 C1 8 H1 119.95 + 1 C1 3 C1 5 C2 120.17 + 1 C1 3 C1 9 H1 119.88 + 5 C2 3 C1 9 H1 119.95 + 2 C1 4 C1 5 C2 120.17 + 2 C1 4 C1 10 H1 119.88 + 5 C2 4 C1 10 H1 119.95 + 3 C1 5 C2 4 C1 119.65 + 3 C1 5 C2 11 H2 120.17 + 4 C1 5 C2 11 H2 120.17 + 1 C1 6 C2 2 C1 119.65 + 1 C1 6 C2 12 H2 120.17 + 2 C1 6 C2 12 H2 120.17 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 6 C2 1 C1 3 C1 9 H1 120.17 119.88 -180.00 + 7 H1 1 C1 3 C1 9 H1 119.88 119.88 0.00 + 3 C1 1 C1 6 C2 12 H2 120.17 120.17 -180.00 + 7 H1 1 C1 6 C2 12 H2 119.95 120.17 0.00 + 6 C2 2 C1 4 C1 10 H1 120.17 119.88 -180.00 + 8 H1 2 C1 4 C1 10 H1 119.88 119.88 0.00 + 4 C1 2 C1 6 C2 12 H2 120.17 120.17 -180.00 + 8 H1 2 C1 6 C2 12 H2 119.95 120.17 0.00 + 5 C2 3 C1 1 C1 6 C2 120.17 120.17 0.00 + 5 C2 3 C1 1 C1 7 H1 120.17 119.88 -180.00 + 1 C1 3 C1 5 C2 4 C1 120.17 119.65 0.00 + 1 C1 3 C1 5 C2 11 H2 120.17 120.17 -180.00 + 9 H1 3 C1 5 C2 11 H2 119.95 120.17 0.00 + 5 C2 4 C1 2 C1 6 C2 120.17 120.17 0.00 + 5 C2 4 C1 2 C1 8 H1 120.17 119.88 -180.00 + 2 C1 4 C1 5 C2 3 C1 120.17 119.65 0.00 + 2 C1 4 C1 5 C2 11 H2 120.17 120.17 -180.00 + 10 H1 4 C1 5 C2 11 H2 119.95 120.17 0.00 + 4 C1 5 C2 3 C1 9 H1 119.65 119.95 -180.00 + 3 C1 5 C2 4 C1 10 H1 119.65 119.95 -180.00 + 2 C1 6 C2 1 C1 3 C1 119.65 120.17 0.00 + 2 C1 6 C2 1 C1 7 H1 119.65 119.95 -180.00 + 1 C1 6 C2 2 C1 4 C1 119.65 120.17 0.00 + 1 C1 6 C2 2 C1 8 H1 119.65 119.95 -180.00 + + + Nuclear Potential Energy 204.73178538 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 9 6 9 6 2 1 2 1 + +--- Stop Module: seward at Fri Oct 7 14:29:16 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:17 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:29:17 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:16 2016 + + + Title: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.19624 -0.69340 0.00000 + 2 C2 0.00000 1.38889 0.00000 + 3 H1 -2.13856 -1.23472 0.00000 + 4 H2 0.00000 2.46939 0.00000 + 5 C1 1.19624 -0.69340 0.00000 + 6 C1 -1.19624 0.69340 0.00000 + 7 C1 1.19624 0.69340 0.00000 + 8 C2 0.00000 -1.38889 0.00000 + 9 H1 2.13856 -1.23472 0.00000 + 10 H1 -2.13856 1.23472 0.00000 + 11 H1 2.13856 1.23472 0.00000 + 12 H2 0.00000 -2.46939 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 204.731785 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 6 4 5 3 1 1 1 0 + Secondary orbitals 3 2 4 3 1 0 1 1 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 9 6 9 6 2 1 2 1 + Number of basis functions 9 6 9 6 2 1 2 1 + + Molecular charge 0.000 + + SCF Algorithm: Semi-direct + Max MByte of integrals on disk/process: 2000 + Threshold for saving integrals on disc 0.10E-05 + Prescreening Scheme: Integral*Density value + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + Threshold for contribution to Fock matrix 0.10E-12 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Temporary increase of thresholds... + + 1 -210.07600435 -744.02066332 329.21287359 0.00E+00 0.85E+00* 0.49E+00* 0.25E+02 0.94E+02 NoneDa 0. + 2 -224.21704812 -691.08221414 262.13338064 -0.14E+02* 0.77E+00* 0.70E+00* 0.98E+01 0.79E+02 Damp 0. + 3 -227.79263750 -717.47108006 284.94665718 -0.36E+01* 0.16E+00* 0.11E+00* 0.59E+01 0.35E+02 Damp 0. + 4 -227.88981489 -714.01484760 281.39324733 -0.97E-01* 0.14E-01* 0.11E-01 0.84E+00 0.33E+00 Damp 0. + 5 -227.89116210 -714.24221943 281.61927195 -0.13E-02* 0.50E-02* 0.11E-01 0.94E-01 0.19E+00 QNRc2D 0. + 6 -227.89122128 -714.22448342 281.60147676 -0.59E-04* 0.14E-02* 0.70E-03 0.20E-01 0.18E-01 QNRc2D 0. + 7 -227.89122668 -714.22352959 281.60051753 -0.54E-05* 0.14E-03* 0.60E-04 0.32E-02 0.18E-02 QNRc2D 0. + 8 -227.89122674 -714.22495719 281.60194507 -0.55E-07 0.66E-04* 0.21E-04 0.28E-03 0.97E-04 QNRc2D 0. + 9 -227.89122674 -714.22497424 281.60196211 -0.65E-08 0.17E-04* 0.47E-05 0.48E-04 0.63E-05 QNRc2D 0. + 10 -227.89122674 -714.22490370 281.60189158 -0.10E-08 0.19E-05 0.77E-06 0.64E-05 0.45E-05 QNRc2D 0. + + Restore thresholds... + + 11 -227.89122674 -714.22490370 281.60189158 -0.98E-11 0.14E-05 0.77E-06 0.61E-08 0.38E-08 QNRc2D 0. + + Convergence after 11 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -227.8912267444 + One-electron energy -714.2249037013 + Two-electron energy 281.6018915781 + Nuclear repulsion energy 204.7317853788 + Kinetic energy (interpolated) 226.0739812627 + Virial theorem 1.0080382779 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000007661 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 + Energy -11.0293 -11.0289 -1.0970 -0.7692 -0.6658 -0.4342 0.5767 0.7471 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s 0.6484 0.7515 -0.2096 0.1143 -0.0201 0.0074 -0.1061 0.1608 + 2 C1 2s 0.0117 0.0289 0.5258 -0.3352 0.0815 -0.0147 0.6722 -1.0498 + 3 C1 2px -0.0038 0.0044 0.1101 0.2701 -0.4084 0.0401 -0.5504 -0.3709 + 4 C1 2py -0.0003 -0.0052 0.0622 -0.3116 -0.2272 -0.6421 -0.3180 0.6310 + 5 C2 1s 0.7520 -0.6473 -0.1488 -0.1615 -0.0121 -0.0107 -0.0731 -0.2293 + 6 C2 2s 0.0213 -0.0315 0.3730 0.4728 0.0512 0.0213 0.4662 1.4997 + 7 C2 2py 0.0014 0.0033 -0.0899 0.1208 0.3315 -0.3992 0.4352 -0.0008 + 8 H1 1s -0.0045 -0.0052 0.0915 -0.1739 0.3502 0.3008 -1.0302 0.4867 + 9 H2 1s -0.0052 0.0045 0.0657 0.2521 0.2460 -0.4221 -0.7130 -0.7099 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 3 4 5 + Energy -11.0293 -0.9575 -0.5582 -0.5342 0.6469 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s -0.9925 0.2546 0.0004 0.0464 0.0540 + 2 C1 2s -0.0292 -0.6834 -0.0016 -0.1448 -0.3491 + 3 C1 2px -0.0012 0.0219 0.3268 -0.5079 0.9918 + 4 C1 2py 0.0037 -0.1389 -0.5789 -0.4024 0.2076 + 5 C2 2px -0.0053 0.1870 -0.4690 0.1473 0.4424 + 6 H1 1s 0.0066 -0.1864 0.0032 0.4907 1.1382 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 2 3 4 5 6 7 + Energy -11.0294 -11.0287 -0.9599 -0.5923 -0.5377 0.6492 0.7288 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s 0.4673 -0.8748 -0.1469 0.1310 -0.0230 -0.0335 0.2392 + 2 C1 2s 0.0114 -0.0441 0.3933 -0.4398 0.0692 0.2169 -1.5090 + 3 C1 2px -0.0042 -0.0039 0.1400 0.2743 0.4154 -0.2167 0.1403 + 4 C1 2py 0.0051 -0.0031 -0.1828 0.1635 0.0374 -0.7582 0.0491 + 5 C2 1s -0.8756 -0.4665 0.2081 0.0907 0.0393 0.0422 0.1676 + 6 C2 2s -0.0275 -0.0268 -0.5571 -0.3046 -0.1231 -0.2766 -1.0582 + 7 C2 2py -0.0002 0.0036 0.0420 -0.2472 0.5165 -0.7795 -0.1176 + 8 H1 1s -0.0030 0.0062 0.1065 -0.4577 -0.2958 -0.6730 0.9024 + 9 H2 1s 0.0059 0.0034 -0.1526 -0.3392 0.3895 0.9214 0.6532 + + Molecular orbitals for symmetry species 4: b1g + + Orbital 1 2 3 4 + Energy -11.0288 -0.7686 -0.4328 0.7418 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.9918 -0.1980 -0.0126 -0.2805 + 2 C1 2s 0.0436 0.5802 0.0233 1.8263 + 3 C1 2px 0.0011 -0.0064 0.5910 -0.1971 + 4 C1 2py 0.0051 -0.2746 -0.0437 0.3757 + 5 C2 2px -0.0056 0.3325 0.4699 -0.5995 + 6 H1 1s -0.0069 0.3043 -0.5210 -0.8482 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 2 + Energy -0.4621 0.2717 + Occ. No. 2.0000 0.0000 + + 1 C1 2pz 0.6656 -0.6610 + 2 C2 2pz 0.4719 0.9334 + + Molecular orbitals for symmetry species 6: b2g + + Orbital 1 + Energy -0.2823 + Occ. No. 2.0000 + + 1 C1 2pz 0.9205 + + Molecular orbitals for symmetry species 7: b3g + + Orbital 1 2 + Energy -0.2843 0.5106 + Occ. No. 2.0000 0.0000 + + 1 C1 2pz -0.5311 -1.0494 + 2 C2 2pz 0.7506 -0.7431 + + Molecular orbitals for symmetry species 8: au + + Orbital 1 + Energy 0.2711 + Occ. No. 0.0000 + + 1 C1 2pz 1.1429 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 + 1s 1.9928 1.9927 0.9379 0.9362 + 2s 1.1312 1.1297 0.0000 0.0000 + 2px 0.9753 0.9582 0.0000 0.0000 + 2pz 0.9998 1.0005 0.0000 0.0000 + 2py 0.9629 0.9832 0.0000 0.0000 + Total 6.0619 6.0643 0.9379 0.9362 + + N-E -0.0619 -0.0643 0.0621 0.0638 + + Total electronic charge= 42.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -31.2532 XY= 0.0000 XZ= 0.0000 YY= -31.2098 + YZ= 0.0000 ZZ= -35.0683 + In traceless form (Debye*Ang) + XX= 1.8859 XY= 0.0000 XZ= 0.0000 YY= 1.9509 + YZ= 0.0000 ZZ= -3.8368 +--- Stop Module: scf at Fri Oct 7 14:29:18 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:29:19 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:29:19 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : ag + Basis function(s) of irrep: + + Basis Label Type Center Phase + 1 C1 x 1 1 2 -1 3 1 4 -1 + 2 C1 y 1 1 2 1 3 -1 4 -1 + 3 C2 y 5 1 6 -1 + 4 H1 x 7 1 8 -1 9 1 10 -1 + 5 H1 y 7 1 8 1 9 -1 10 -1 + 6 H2 y 11 1 12 -1 + + Irreducible representation : b3u + Basis function(s) of irrep: x + + Basis Label Type Center Phase + 7 C1 x 1 1 2 1 3 1 4 1 + 8 C1 y 1 1 2 -1 3 -1 4 1 + 9 C2 x 5 1 6 1 + 10 H1 x 7 1 8 1 9 1 10 1 + 11 H1 y 7 1 8 -1 9 -1 10 1 + 12 H2 x 11 1 12 1 + + Irreducible representation : b2u + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 13 C1 x 1 1 2 -1 3 -1 4 1 + 14 C1 y 1 1 2 1 3 1 4 1 + 15 C2 y 5 1 6 1 + 16 H1 x 7 1 8 -1 9 -1 10 1 + 17 H1 y 7 1 8 1 9 1 10 1 + 18 H2 y 11 1 12 1 + + Irreducible representation : b1g + Basis function(s) of irrep: xy, Rz + + Basis Label Type Center Phase + 19 C1 x 1 1 2 1 3 -1 4 -1 + 20 C1 y 1 1 2 -1 3 1 4 -1 + 21 C2 x 5 1 6 -1 + 22 H1 x 7 1 8 1 9 -1 10 -1 + 23 H1 y 7 1 8 -1 9 1 10 -1 + 24 H2 x 11 1 12 -1 + + Irreducible representation : b1u + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 25 C1 z 1 1 2 1 3 1 4 1 + 26 C2 z 5 1 6 1 + 27 H1 z 7 1 8 1 9 1 10 1 + 28 H2 z 11 1 12 1 + + Irreducible representation : b2g + Basis function(s) of irrep: xz, Ry + + Basis Label Type Center Phase + 29 C1 z 1 1 2 -1 3 1 4 -1 + 30 H1 z 7 1 8 -1 9 1 10 -1 + + Irreducible representation : b3g + Basis function(s) of irrep: yz, Rx + + Basis Label Type Center Phase + 31 C1 z 1 1 2 1 3 -1 4 -1 + 32 C2 z 5 1 6 -1 + 33 H1 z 7 1 8 1 9 -1 10 -1 + 34 H2 z 11 1 12 -1 + + Irreducible representation : au + Basis function(s) of irrep: I + + Basis Label Type Center Phase + 35 C1 z 1 1 2 -1 3 -1 4 1 + 36 H1 z 7 1 8 -1 9 -1 10 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 4884046. entities were prescreened and 4243177. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: ag + + C1 x 0.7400634E-02 + C1 y 0.1028028E-02 + C2 y 0.1245250E-03 + H1 x -0.3172983E-02 + H1 y -0.1971870E-02 + H2 y -0.1819453E-02 + +--- Stop Module: alaska at Fri Oct 7 14:29:20 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:29:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:29:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 10 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 5 + Angles : 6 + Torsions : 8 + Out-of-plane angles : 2 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -227.89122674 0.00000000 0.016905 0.006897 nrc002 0.015925 nrc002 -227.89134601 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4670E-02 0.1200E-02 No + 0.6901E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.7378E-02 0.1800E-02 No + 0.6897E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -2.267951 -1.310279 0.000000 + C2 0.000000 2.621786 0.000000 + H1 -4.041515 -2.330683 0.000000 + H2 0.000000 4.666958 0.000000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -1.200148 -0.693370 0.000000 + C2 0.000000 1.387389 0.000000 + H1 -2.138678 -1.233344 0.000000 + H2 0.000000 2.469648 0.000000 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C1 3 C1 4 C1 5 C2 + 1 C1 0.000000 + 2 C1 4.535902 0.000000 + 3 C1 2.620559 5.238486 0.000000 + 4 C1 5.238486 2.620559 4.535902 0.000000 + 5 C2 4.539244 4.539244 2.619857 2.619857 0.000000 + 6 C2 2.619857 2.619857 4.539244 4.539244 5.243572 + 7 H1 2.046156 6.391447 4.049955 7.284640 6.392245 + 8 H1 6.391447 2.046156 7.284640 4.049955 6.392245 + 9 H1 4.049955 7.284640 2.046156 6.391447 4.051986 + 10 H1 7.284640 4.049955 6.391447 2.046156 4.051986 + 11 H2 6.393040 6.393040 4.051036 4.051036 2.045172 + 12 H2 4.051036 4.051036 6.393040 6.393040 7.288743 + + 6 C2 7 H1 8 H1 9 H1 10 H1 + 6 C2 0.000000 + 7 H1 4.051986 0.000000 + 8 H1 4.051986 8.083031 0.000000 + 9 H1 6.392245 4.661365 9.330794 0.000000 + 10 H1 6.392245 9.330794 4.661365 8.083031 0.000000 + 11 H2 7.288743 8.080892 8.080892 4.668193 4.668193 + 12 H2 2.045172 4.668193 4.668193 8.080892 8.080892 + + 11 H2 12 H2 + 11 H2 0.000000 + 12 H2 9.333915 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C1 3 C1 4 C1 5 C2 + 1 C1 0.000000 + 2 C1 2.400296 0.000000 + 3 C1 1.386740 2.772088 0.000000 + 4 C1 2.772088 1.386740 2.400296 0.000000 + 5 C2 2.402065 2.402065 1.386369 1.386369 0.000000 + 6 C2 1.386369 1.386369 2.402065 2.402065 2.774779 + 7 H1 1.082779 3.382208 2.143144 3.854865 3.382630 + 8 H1 3.382208 1.082779 3.854865 2.143144 3.382630 + 9 H1 2.143144 3.854865 1.082779 3.382208 2.144218 + 10 H1 3.854865 2.143144 3.382208 1.082779 2.144218 + 11 H2 3.383051 3.383051 2.143716 2.143716 1.082258 + 12 H2 2.143716 2.143716 3.383051 3.383051 3.857037 + + 6 C2 7 H1 8 H1 9 H1 10 H1 + 6 C2 0.000000 + 7 H1 2.144218 0.000000 + 8 H1 2.144218 4.277356 0.000000 + 9 H1 3.382630 2.466688 4.937644 0.000000 + 10 H1 3.382630 4.937644 2.466688 4.277356 0.000000 + 11 H2 3.857037 4.276224 4.276224 2.470301 2.470301 + 12 H2 1.082258 2.470301 2.470301 4.276224 4.276224 + + 11 H2 12 H2 + 11 H2 0.000000 + 12 H2 4.939295 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 C1 1 C1 6 C2 120.04 + 3 C1 1 C1 7 H1 119.91 + 6 C2 1 C1 7 H1 120.05 + 4 C1 2 C1 6 C2 120.04 + 4 C1 2 C1 8 H1 119.91 + 6 C2 2 C1 8 H1 120.05 + 1 C1 3 C1 5 C2 120.04 + 1 C1 3 C1 9 H1 119.91 + 5 C2 3 C1 9 H1 120.05 + 2 C1 4 C1 5 C2 120.04 + 2 C1 4 C1 10 H1 119.91 + 5 C2 4 C1 10 H1 120.05 + 3 C1 5 C2 4 C1 119.92 + 3 C1 5 C2 11 H2 120.04 + 4 C1 5 C2 11 H2 120.04 + 1 C1 6 C2 2 C1 119.92 + 1 C1 6 C2 12 H2 120.04 + 2 C1 6 C2 12 H2 120.04 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 6 C2 1 C1 3 C1 9 H1 120.04 119.91 -180.00 + 7 H1 1 C1 3 C1 9 H1 119.91 119.91 0.00 + 3 C1 1 C1 6 C2 12 H2 120.04 120.04 -180.00 + 7 H1 1 C1 6 C2 12 H2 120.05 120.04 0.00 + 6 C2 2 C1 4 C1 10 H1 120.04 119.91 -180.00 + 8 H1 2 C1 4 C1 10 H1 119.91 119.91 0.00 + 4 C1 2 C1 6 C2 12 H2 120.04 120.04 -180.00 + 8 H1 2 C1 6 C2 12 H2 120.05 120.04 0.00 + 5 C2 3 C1 1 C1 6 C2 120.04 120.04 0.00 + 5 C2 3 C1 1 C1 7 H1 120.04 119.91 -180.00 + 1 C1 3 C1 5 C2 4 C1 120.04 119.92 0.00 + 1 C1 3 C1 5 C2 11 H2 120.04 120.04 -180.00 + 9 H1 3 C1 5 C2 11 H2 120.05 120.04 0.00 + 5 C2 4 C1 2 C1 6 C2 120.04 120.04 0.00 + 5 C2 4 C1 2 C1 8 H1 120.04 119.91 -180.00 + 2 C1 4 C1 5 C2 3 C1 120.04 119.92 0.00 + 2 C1 4 C1 5 C2 11 H2 120.04 120.04 -180.00 + 10 H1 4 C1 5 C2 11 H2 120.05 120.04 0.00 + 4 C1 5 C2 3 C1 9 H1 119.92 120.05 -180.00 + 3 C1 5 C2 4 C1 10 H1 119.92 120.05 -180.00 + 2 C1 6 C2 1 C1 3 C1 119.92 120.04 0.00 + 2 C1 6 C2 1 C1 7 H1 119.92 120.05 -180.00 + 1 C1 6 C2 2 C1 4 C1 119.92 120.04 0.00 + 1 C1 6 C2 2 C1 8 H1 119.92 120.05 -180.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0060 + +--- Stop Module: slapaf at Fri Oct 7 14:29:21 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:29:22 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:29:22 2016 +*** +--- Start Module: seward at Fri Oct 7 14:29:22 2016 +--- Stop Module: seward at Fri Oct 7 14:29:23 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:23 2016 + + Temporary increase of thresholds... + + + Restore thresholds... + +--- Stop Module: scf at Fri Oct 7 14:29:24 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:29:25 2016 +--- Stop Module: alaska at Fri Oct 7 14:29:26 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:29:27 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -227.89122674 0.00000000 0.016905 0.006897 nrc002 0.015925 nrc002 -227.89134601 RS-RFO None 0 + 2 -227.89135760 -0.00013086 0.001661 0.000744 nrc003 0.002268 nrc003 -227.89135990 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1256E-02 0.1200E-02 No + 0.6782E-03 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1637E-02 0.1800E-02 Yes + 0.7441E-03 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -2.269282 -1.310316 0.000000 + C2 0.000000 2.621045 0.000000 + H1 -4.041429 -2.332318 0.000000 + H2 0.000000 4.666886 0.000000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -1.200853 -0.693390 0.000000 + C2 0.000000 1.386997 0.000000 + H1 -2.138632 -1.234209 0.000000 + H2 0.000000 2.469610 0.000000 + +--- Stop Module: slapaf at Fri Oct 7 14:29:27 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:29:27 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:29:28 2016 +*** +--- Start Module: seward at Fri Oct 7 14:29:28 2016 +--- Stop Module: seward at Fri Oct 7 14:29:28 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:29 2016 + + Temporary increase of thresholds... + + + Restore thresholds... + +--- Stop Module: scf at Fri Oct 7 14:29:30 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:29:31 2016 +--- Stop Module: alaska at Fri Oct 7 14:29:32 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:29:32 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -227.89122674 0.00000000 0.016905 0.006897 nrc002 0.015925 nrc002 -227.89134601 RS-RFO None 0 + 2 -227.89135760 -0.00013086 0.001661 0.000744 nrc003 0.002268 nrc003 -227.89135990 RS-RFO BFGS 0 + 3 -227.89136022 -0.00000262 0.000182 0.000177 nrc006 0.000998 nrc006 -227.89136036 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4985E-03 0.1200E-02 Yes + 0.7448E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.7746E-03 0.1800E-02 Yes + 0.1768E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 3 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C1 -2.269546 -1.310329 0.000000 + C2 0.000000 2.620752 0.000000 + H1 -4.041353 -2.333089 0.000000 + H2 0.000000 4.666629 0.000000 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -1.200992 -0.693396 0.000000 + C2 0.000000 1.386842 0.000000 + H1 -2.138592 -1.234617 0.000000 + H2 0.000000 2.469473 0.000000 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C1 3 C1 4 C1 5 C2 + 1 C1 0.000000 + 2 C1 4.539092 0.000000 + 3 C1 2.620658 5.241298 0.000000 + 4 C1 5.241298 2.620658 4.539092 0.000000 + 5 C2 4.539189 4.539189 2.620696 2.620696 0.000000 + 6 C2 2.620696 2.620696 4.539189 4.539189 5.241504 + 7 H1 2.045810 6.393238 4.051394 7.287108 6.393205 + 8 H1 6.393238 2.045810 7.287108 4.051394 6.393205 + 9 H1 4.051394 7.287108 2.045810 6.393238 4.051578 + 10 H1 7.287108 4.051394 6.393238 2.045810 4.051578 + 11 H2 6.393345 6.393345 4.051615 4.051615 2.045876 + 12 H2 4.051615 4.051615 6.393345 6.393345 7.287381 + + 6 C2 7 H1 8 H1 9 H1 10 H1 + 6 C2 0.000000 + 7 H1 4.051578 0.000000 + 8 H1 4.051578 8.082707 0.000000 + 9 H1 6.393205 4.666178 9.332918 0.000000 + 10 H1 6.393205 9.332918 4.666178 8.082707 0.000000 + 11 H2 7.287381 8.082610 8.082610 4.666685 4.666685 + 12 H2 2.045876 4.666685 4.666685 8.082610 8.082610 + + 11 H2 12 H2 + 11 H2 0.000000 + 12 H2 9.333257 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C1 3 C1 4 C1 5 C2 + 1 C1 0.000000 + 2 C1 2.401984 0.000000 + 3 C1 1.386793 2.773575 0.000000 + 4 C1 2.773575 1.386793 2.401984 0.000000 + 5 C2 2.402035 2.402035 1.386813 1.386813 0.000000 + 6 C2 1.386813 1.386813 2.402035 2.402035 2.773685 + 7 H1 1.082596 3.383156 2.143906 3.856171 3.383139 + 8 H1 3.383156 1.082596 3.856171 2.143906 3.383139 + 9 H1 2.143906 3.856171 1.082596 3.383156 2.144003 + 10 H1 3.856171 2.143906 3.383156 1.082596 2.144003 + 11 H2 3.383213 3.383213 2.144022 2.144022 1.082631 + 12 H2 2.144022 2.144022 3.383213 3.383213 3.856316 + + 6 C2 7 H1 8 H1 9 H1 10 H1 + 6 C2 0.000000 + 7 H1 2.144003 0.000000 + 8 H1 2.144003 4.277184 0.000000 + 9 H1 3.383139 2.469235 4.938768 0.000000 + 10 H1 3.383139 4.938768 2.469235 4.277184 0.000000 + 11 H2 3.856316 4.277133 4.277133 2.469503 2.469503 + 12 H2 1.082631 2.469503 2.469503 4.277133 4.277133 + + 11 H2 12 H2 + 11 H2 0.000000 + 12 H2 4.938947 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 C1 1 C1 6 C2 120.00 + 3 C1 1 C1 7 H1 120.00 + 6 C2 1 C1 7 H1 120.00 + 4 C1 2 C1 6 C2 120.00 + 4 C1 2 C1 8 H1 120.00 + 6 C2 2 C1 8 H1 120.00 + 1 C1 3 C1 5 C2 120.00 + 1 C1 3 C1 9 H1 120.00 + 5 C2 3 C1 9 H1 120.00 + 2 C1 4 C1 5 C2 120.00 + 2 C1 4 C1 10 H1 120.00 + 5 C2 4 C1 10 H1 120.00 + 3 C1 5 C2 4 C1 120.00 + 3 C1 5 C2 11 H2 120.00 + 4 C1 5 C2 11 H2 120.00 + 1 C1 6 C2 2 C1 120.00 + 1 C1 6 C2 12 H2 120.00 + 2 C1 6 C2 12 H2 120.00 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 6 C2 1 C1 3 C1 9 H1 120.00 120.00 -180.00 + 7 H1 1 C1 3 C1 9 H1 120.00 120.00 0.00 + 3 C1 1 C1 6 C2 12 H2 120.00 120.00 -180.00 + 7 H1 1 C1 6 C2 12 H2 120.00 120.00 0.00 + 6 C2 2 C1 4 C1 10 H1 120.00 120.00 -180.00 + 8 H1 2 C1 4 C1 10 H1 120.00 120.00 0.00 + 4 C1 2 C1 6 C2 12 H2 120.00 120.00 -180.00 + 8 H1 2 C1 6 C2 12 H2 120.00 120.00 0.00 + 5 C2 3 C1 1 C1 6 C2 120.00 120.00 0.00 + 5 C2 3 C1 1 C1 7 H1 120.00 120.00 -180.00 + 1 C1 3 C1 5 C2 4 C1 120.00 120.00 0.00 + 1 C1 3 C1 5 C2 11 H2 120.00 120.00 -180.00 + 9 H1 3 C1 5 C2 11 H2 120.00 120.00 0.00 + 5 C2 4 C1 2 C1 6 C2 120.00 120.00 0.00 + 5 C2 4 C1 2 C1 8 H1 120.00 120.00 -180.00 + 2 C1 4 C1 5 C2 3 C1 120.00 120.00 0.00 + 2 C1 4 C1 5 C2 11 H2 120.00 120.00 -180.00 + 10 H1 4 C1 5 C2 11 H2 120.00 120.00 0.00 + 4 C1 5 C2 3 C1 9 H1 120.00 120.00 -180.00 + 3 C1 5 C2 4 C1 10 H1 120.00 120.00 -180.00 + 2 C1 6 C2 1 C1 3 C1 120.00 120.00 0.00 + 2 C1 6 C2 1 C1 7 H1 120.00 120.00 -180.00 + 1 C1 6 C2 2 C1 4 C1 120.00 120.00 0.00 + 1 C1 6 C2 2 C1 8 H1 120.00 120.00 -180.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0074 + +--- Stop Module: slapaf at Fri Oct 7 14:29:33 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:29:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:29:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:29:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + + Title: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 -2.269546 -1.310329 0.000000 -1.200992 -0.693396 0.000000 + 2 C1 2.269546 -1.310329 0.000000 1.200992 -0.693396 0.000000 + 3 C1 -2.269546 1.310329 0.000000 -1.200992 0.693396 0.000000 + 4 C1 2.269546 1.310329 0.000000 1.200992 0.693396 0.000000 + 5 C2 0.000000 2.620752 0.000000 0.000000 1.386842 0.000000 + 6 C2 0.000000 -2.620752 0.000000 0.000000 -1.386842 0.000000 + 7 H1 -4.041353 -2.333089 0.000000 -2.138592 -1.234617 0.000000 + 8 H1 4.041353 -2.333089 0.000000 2.138592 -1.234617 0.000000 + 9 H1 -4.041353 2.333089 0.000000 -2.138592 1.234617 0.000000 + 10 H1 4.041353 2.333089 0.000000 2.138592 1.234617 0.000000 + 11 H2 0.000000 4.666629 0.000000 0.000000 2.469473 0.000000 + 12 H2 0.000000 -4.666629 0.000000 0.000000 -2.469473 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C1 3 C1 4 C1 5 C2 6 C2 + 1 C1 0.000000 + 2 C1 4.539092 0.000000 + 3 C1 2.620658 5.241298 0.000000 + 4 C1 5.241298 2.620658 4.539092 0.000000 + 5 C2 4.539189 4.539189 2.620696 2.620696 0.000000 + 6 C2 2.620696 2.620696 4.539189 4.539189 5.241504 0.000000 + 7 H1 2.045810 6.393238 4.051394 7.287108 6.393205 4.051578 + 8 H1 6.393238 2.045810 7.287108 4.051394 6.393205 4.051578 + 9 H1 4.051394 7.287108 2.045810 6.393238 4.051578 6.393205 + 10 H1 7.287108 4.051394 6.393238 2.045810 4.051578 6.393205 + 11 H2 6.393345 6.393345 4.051615 4.051615 2.045876 7.287381 + 12 H2 4.051615 4.051615 6.393345 6.393345 7.287381 2.045876 + + 7 H1 8 H1 9 H1 10 H1 11 H2 12 H2 + 7 H1 0.000000 + 8 H1 8.082707 0.000000 + 9 H1 4.666178 9.332918 0.000000 + 10 H1 9.332918 4.666178 8.082707 0.000000 + 11 H2 8.082610 8.082610 4.666685 4.666685 0.000000 + 12 H2 4.666685 4.666685 8.082610 8.082610 9.333257 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C1 3 C1 4 C1 5 C2 6 C2 + 1 C1 0.000000 + 2 C1 2.401984 0.000000 + 3 C1 1.386793 2.773575 0.000000 + 4 C1 2.773575 1.386793 2.401984 0.000000 + 5 C2 2.402035 2.402035 1.386813 1.386813 0.000000 + 6 C2 1.386813 1.386813 2.402035 2.402035 2.773685 0.000000 + 7 H1 1.082596 3.383156 2.143906 3.856171 3.383139 2.144003 + 8 H1 3.383156 1.082596 3.856171 2.143906 3.383139 2.144003 + 9 H1 2.143906 3.856171 1.082596 3.383156 2.144003 3.383139 + 10 H1 3.856171 2.143906 3.383156 1.082596 2.144003 3.383139 + 11 H2 3.383213 3.383213 2.144022 2.144022 1.082631 3.856316 + 12 H2 2.144022 2.144022 3.383213 3.383213 3.856316 1.082631 + + 7 H1 8 H1 9 H1 10 H1 11 H2 12 H2 + 7 H1 0.000000 + 8 H1 4.277184 0.000000 + 9 H1 2.469235 4.938768 0.000000 + 10 H1 4.938768 2.469235 4.277184 0.000000 + 11 H2 4.277133 4.277133 2.469503 2.469503 0.000000 + 12 H2 2.469503 2.469503 4.277133 4.277133 4.938947 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 C1 1 C1 6 C2 120.00 + 3 C1 1 C1 7 H1 120.00 + 6 C2 1 C1 7 H1 120.00 + 4 C1 2 C1 6 C2 120.00 + 4 C1 2 C1 8 H1 120.00 + 6 C2 2 C1 8 H1 120.00 + 1 C1 3 C1 5 C2 120.00 + 1 C1 3 C1 9 H1 120.00 + 5 C2 3 C1 9 H1 120.00 + 2 C1 4 C1 5 C2 120.00 + 2 C1 4 C1 10 H1 120.00 + 5 C2 4 C1 10 H1 120.00 + 3 C1 5 C2 4 C1 120.00 + 3 C1 5 C2 11 H2 120.00 + 4 C1 5 C2 11 H2 120.00 + 1 C1 6 C2 2 C1 120.00 + 1 C1 6 C2 12 H2 120.00 + 2 C1 6 C2 12 H2 120.00 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 6 C2 1 C1 3 C1 9 H1 120.00 120.00 -180.00 + 7 H1 1 C1 3 C1 9 H1 120.00 120.00 0.00 + 3 C1 1 C1 6 C2 12 H2 120.00 120.00 -180.00 + 7 H1 1 C1 6 C2 12 H2 120.00 120.00 0.00 + 6 C2 2 C1 4 C1 10 H1 120.00 120.00 -180.00 + 8 H1 2 C1 4 C1 10 H1 120.00 120.00 0.00 + 4 C1 2 C1 6 C2 12 H2 120.00 120.00 -180.00 + 8 H1 2 C1 6 C2 12 H2 120.00 120.00 0.00 + 5 C2 3 C1 1 C1 6 C2 120.00 120.00 0.00 + 5 C2 3 C1 1 C1 7 H1 120.00 120.00 -180.00 + 1 C1 3 C1 5 C2 4 C1 120.00 120.00 0.00 + 1 C1 3 C1 5 C2 11 H2 120.00 120.00 -180.00 + 9 H1 3 C1 5 C2 11 H2 120.00 120.00 0.00 + 5 C2 4 C1 2 C1 6 C2 120.00 120.00 0.00 + 5 C2 4 C1 2 C1 8 H1 120.00 120.00 -180.00 + 2 C1 4 C1 5 C2 3 C1 120.00 120.00 0.00 + 2 C1 4 C1 5 C2 11 H2 120.00 120.00 -180.00 + 10 H1 4 C1 5 C2 11 H2 120.00 120.00 0.00 + 4 C1 5 C2 3 C1 9 H1 120.00 120.00 -180.00 + 3 C1 5 C2 4 C1 10 H1 120.00 120.00 -180.00 + 2 C1 6 C2 1 C1 3 C1 120.00 120.00 0.00 + 2 C1 6 C2 1 C1 7 H1 120.00 120.00 -180.00 + 1 C1 6 C2 2 C1 4 C1 120.00 120.00 0.00 + 1 C1 6 C2 2 C1 8 H1 120.00 120.00 -180.00 + + + Nuclear Potential Energy 204.53186510 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 9 6 9 6 2 1 2 1 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:29:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:34 2016 + + + Title: + Benzene, STO-3g Basis set E(init) -227.89094 E(final) -227.89136 + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.20099 -0.69340 0.00000 + 2 C2 0.00000 1.38684 0.00000 + 3 H1 -2.13859 -1.23462 0.00000 + 4 H2 0.00000 2.46947 0.00000 + 5 C1 1.20099 -0.69340 0.00000 + 6 C1 -1.20099 0.69340 0.00000 + 7 C1 1.20099 0.69340 0.00000 + 8 C2 0.00000 -1.38684 0.00000 + 9 H1 2.13859 -1.23462 0.00000 + 10 H1 -2.13859 1.23462 0.00000 + 11 H1 2.13859 1.23462 0.00000 + 12 H2 0.00000 -2.46947 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 204.531865 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 6 4 5 3 1 1 1 0 + Secondary orbitals 3 2 4 3 1 0 1 1 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 9 6 9 6 2 1 2 1 + Number of basis functions 9 6 9 6 2 1 2 1 + + Molecular charge 0.000 + + SCF Algorithm: Semi-direct + Max MByte of integrals on disk/process: 2000 + Threshold for saving integrals on disc 0.10E-05 + Prescreening Scheme: Integral*Density value + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + Threshold for contribution to Fock matrix 0.10E-12 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Temporary increase of thresholds... + + 1 -210.10741193 -743.53729385 328.89801681 0.00E+00 0.86E+00* 0.49E+00* 0.25E+02 0.94E+02 NoneDa 0. + 2 -224.24387917 -690.82251590 262.04677164 -0.14E+02* 0.77E+00* 0.71E+00* 0.98E+01 0.79E+02 Damp 0. + 3 -227.79659751 -717.01464565 284.68618304 -0.36E+01* 0.16E+00* 0.11E+00* 0.59E+01 0.35E+02 Damp 0. + 4 -227.89012845 -713.63246737 281.21047381 -0.94E-01* 0.13E-01* 0.11E-01 0.82E+00 0.31E+00 Damp 0. + 5 -227.89131738 -713.84954431 281.42636183 -0.12E-02* 0.34E-02* 0.11E-01 0.85E-01 0.19E+00 QNRc2D 0. + 6 -227.89135817 -713.83313238 281.40990911 -0.41E-04* 0.10E-02* 0.47E-03 0.55E-02 0.20E-02 QNRc2D 0. + 7 -227.89136037 -713.83348958 281.41026411 -0.22E-05* 0.41E-04* 0.19E-04 0.49E-03 0.21E-03 QNRc2D 0. + 8 -227.89136037 -713.83333990 281.41011443 -0.45E-08 0.11E-04* 0.44E-05 0.12E-03 0.58E-04 QNRc2D 0. + 9 -227.89136038 -713.83334427 281.41011879 -0.15E-08 0.15E-05 0.68E-06 0.14E-04 0.11E-04 QNRc2D 0. + + Restore thresholds... + + 10 -227.89136038 -713.83334427 281.41011879 0.10E-10 0.18E-05 0.68E-06 0.73E-08 0.56E-08 QNRc2D 0. + + Convergence after 10 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -227.8913603755 + One-electron energy -713.8333442693 + Two-electron energy 281.4101187922 + Nuclear repulsion energy 204.5318651017 + Kinetic energy (interpolated) 226.0618452112 + Virial theorem 1.0080929852 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000006821 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 + Energy -11.0292 -11.0289 -1.0957 -0.7690 -0.6657 -0.4338 0.5792 0.7435 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s -0.8052 0.5804 -0.2098 0.1143 0.0187 0.0076 -0.1053 0.1623 + 2 C1 2s -0.0182 0.0253 0.5270 -0.3350 -0.0765 -0.0153 0.6700 -1.0580 + 3 C1 2px 0.0027 0.0051 0.1088 0.2742 0.4053 0.0436 -0.5461 -0.3846 + 4 C1 2py 0.0015 -0.0049 0.0629 -0.3081 0.2340 -0.6414 -0.3152 0.6306 + 5 C2 1s -0.5811 -0.8042 -0.1483 -0.1616 0.0132 -0.0107 -0.0745 -0.2295 + 6 C2 2s -0.0134 -0.0354 0.3727 0.4738 -0.0542 0.0217 0.4738 1.4961 + 7 C2 2py -0.0021 0.0028 -0.0889 0.1180 -0.3310 -0.4002 0.4459 -0.0253 + 8 H1 1s 0.0056 -0.0040 0.0928 -0.1770 -0.3496 0.2992 -1.0248 0.4860 + 9 H2 1s 0.0040 0.0056 0.0656 0.2503 -0.2472 -0.4231 -0.7247 -0.6872 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 3 4 5 + Energy -11.0292 -0.9581 -0.5573 -0.5361 0.6499 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s -0.9925 0.2544 0.0000 0.0462 0.0531 + 2 C1 2s -0.0292 -0.6827 0.0001 -0.1443 -0.3467 + 3 C1 2px -0.0012 0.0227 0.3322 -0.5039 0.9945 + 4 C1 2py 0.0037 -0.1387 -0.5752 -0.4083 0.2049 + 5 C2 2px -0.0054 0.1859 -0.4698 0.1434 0.4522 + 6 H1 1s 0.0066 -0.1873 -0.0001 0.4894 1.1388 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 2 3 4 5 6 7 + Energy -11.0293 -11.0287 -0.9581 -0.5937 -0.5361 0.6499 0.7291 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s -0.5676 0.8133 -0.1469 0.1303 -0.0267 -0.0306 0.2392 + 2 C1 2s -0.0166 0.0424 0.3941 -0.4369 0.0833 0.1999 -1.5095 + 3 C1 2px 0.0037 0.0043 0.1387 0.2851 0.4082 -0.2050 0.1264 + 4 C1 2py -0.0054 0.0025 -0.1828 0.1646 0.0326 -0.7578 0.0734 + 5 C2 1s 0.8142 0.5670 0.2077 0.0921 0.0377 0.0434 0.1691 + 6 C2 2s 0.0241 0.0298 -0.5574 -0.3089 -0.1178 -0.2833 -1.0675 + 7 C2 2py 0.0007 -0.0035 0.0406 -0.2328 0.5230 -0.7869 -0.1031 + 8 H1 1s 0.0038 -0.0059 0.1081 -0.4647 -0.2826 -0.6573 0.9083 + 9 H2 1s -0.0054 -0.0041 -0.1529 -0.3286 0.3996 0.9299 0.6421 + + Molecular orbitals for symmetry species 4: b1g + + Orbital 1 2 3 4 + Energy -11.0288 -0.7690 -0.4338 0.7436 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.9918 -0.1979 -0.0131 0.2811 + 2 C1 2s 0.0436 0.5803 0.0266 -1.8326 + 3 C1 2px 0.0010 -0.0086 0.5911 0.1861 + 4 C1 2py 0.0051 -0.2742 -0.0436 -0.3848 + 5 C2 2px -0.0056 0.3298 0.4714 0.6031 + 6 H1 1s -0.0069 0.3066 -0.5182 0.8415 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 2 + Energy -0.4609 0.2707 + Occ. No. 2.0000 0.0000 + + 1 C1 2pz 0.6667 -0.6597 + 2 C2 2pz 0.4714 0.9330 + + Molecular orbitals for symmetry species 6: b2g + + Orbital 1 + Energy -0.2826 + Occ. No. 2.0000 + + 1 C1 2pz 0.9202 + + Molecular orbitals for symmetry species 7: b3g + + Orbital 1 2 + Energy -0.2826 0.5091 + Occ. No. 2.0000 0.0000 + + 1 C1 2pz -0.5313 -1.0488 + 2 C2 2pz 0.7513 -0.7416 + + Molecular orbitals for symmetry species 8: au + + Orbital 1 + Energy 0.2708 + Occ. No. 0.0000 + + 1 C1 2pz 1.1426 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 + 1s 1.9928 1.9928 0.9371 0.9371 + 2s 1.1315 1.1315 0.0000 0.0000 + 2px 0.9756 0.9569 0.0000 0.0000 + 2pz 1.0000 1.0000 0.0000 0.0000 + 2py 0.9631 0.9818 0.0000 0.0000 + Total 6.0629 6.0629 0.9371 0.9371 + + N-E -0.0629 -0.0629 0.0629 0.0629 + + Total electronic charge= 42.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -31.2296 XY= 0.0000 XZ= 0.0000 YY= -31.2296 + YZ= 0.0000 ZZ= -35.0714 + In traceless form (Debye*Ang) + XX= 1.9209 XY= 0.0000 XZ= 0.0000 YY= 1.9209 + YZ= 0.0000 ZZ= -3.8418 +--- Stop Module: last_energy at Fri Oct 7 14:29:35 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:29:36 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:29:36 2016 /rc=0 --- diff --git a/test/examples/test022.input.out b/test/examples/test022.input.out new file mode 100644 index 0000000000000000000000000000000000000000..bbb4d5c8bafeae850a0e7e5e19d69d719eb6f3e7 --- /dev/null +++ b/test/examples/test022.input.out @@ -0,0 +1,1725 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test022.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test022.input.6593 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:29:36 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Title + CH3 radical + Basis + C.cc-pVDZ..... + C -0.003843 -0.000003 2.801520 + End of Basis + Basis + H.cc-pVDZ..... + H1 2.056830 -0.000000 2.803548 + H2 -1.034220 -1.784587 2.801321 + H5 -1.034194 1.784590 2.799763 + End of Basis + >> IF ( ITER = 1 ) << + &SCF &END + UHF + >> ENDIF << + &SCF &END + UHF + KSDFT + B3LYP + &ALASKA &END + &SLAPAF &END + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:29:36 2016 +--- Start Module: seward at Fri Oct 7 14:29:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:29:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + CH3 radical + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C -0.003843 -0.000003 2.801520 -0.002034 -0.000002 1.482501 + 2 H1 2.056830 0.000000 2.803548 1.088428 0.000000 1.483574 + 3 H2 -1.034220 -1.784587 2.801321 -0.547286 -0.944363 1.482395 + 4 H5 -1.034194 1.784590 2.799763 -0.547272 0.944364 1.481571 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 2.060674 0.000000 + 3 H2 2.060684 3.569222 0.000000 + 4 H5 2.060679 3.569202 3.569177 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 1.090462 0.000000 + 3 H2 1.090467 1.888751 0.000000 + 4 H5 1.090464 1.888741 1.888727 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H2 120.00 + 2 H1 1 C 4 H5 120.00 + 3 H2 1 C 4 H5 120.00 + + + Nuclear Potential Energy 9.57550969 au + + + Basis set specifications : + Symmetry species a + Basis functions 29 + +--- Stop Module: seward at Fri Oct 7 14:29:37 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:38 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:29:38 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + CH3 radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:37 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.00203 0.00000 1.48250 + 2 H1 1.08843 0.00000 1.48357 + 3 H2 -0.54729 -0.94436 1.48240 + 4 H5 -0.54727 0.94436 1.48157 + -------------------------------------------- + Nuclear repulsion energy = 9.575510 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 + Total number of orbitals 29 + Number of basis functions 29 + + Molecular charge 0.000 + + SCF Algorithm: Conventional USCF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.00E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: UHFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + UHF SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -37.31634021 -69.14189647 22.25004656 0.00E+00 0.87E-01* 0.42E+00* 0.62E+01 0.27E+02 NoneDa 0. + 2 -38.25438217 -69.01379520 21.18390333 -0.94E+00* 0.37E-01* 0.51E-01* 0.77E+01 0.67E+00 Damp 0. + 3 -39.27142029 -71.59674104 22.74981106 -0.10E+01* 0.48E-01* 0.11E+00* 0.37E+01 0.98E+00 Damp 0. + 4 -39.54727347 -71.22958921 22.10680605 -0.28E+00* 0.28E-01* 0.29E-01* 0.13E+01 0.31E+00 Damp 0. + 5 -39.56284674 -71.42523499 22.28687856 -0.16E-01* 0.76E-02* 0.14E-01* 0.33E+00 0.11E+00 Damp 0. + 6 -39.56344111 -71.36203489 22.22308409 -0.59E-03* 0.64E-02* 0.67E-02* 0.11E+00 0.33E-01 Damp 0. + + Fermi aufbau procedure completed! + nOcc(alpha)= 5 + nOcc(beta) = 4 + + 7 -39.56357363 -71.38286520 22.24378188 -0.13E-03* 0.22E-02* 0.23E-02* 0.52E-01 0.14E-01 Damp 0. + 8 -39.56361276 -71.37717828 22.23805583 -0.39E-04* 0.15E-02* 0.15E-02* 0.24E-01 0.43E-02 Damp 0. + 9 -39.56362668 -71.37934834 22.24021197 -0.14E-04* 0.68E-03* 0.71E-03* 0.13E-01 0.31E-02 Damp 0. + 10 -39.56363221 -71.37889364 22.23975174 -0.55E-05* 0.41E-03* 0.44E-03* 0.77E-02 0.17E-02 Damp 0. + 11 -39.56363455 -71.37914769 22.24000346 -0.23E-05* 0.89E-05 0.90E-03* 0.48E-02 0.12E-02 c2Diis 0. + 12 -39.56363639 -71.37919240 22.24004632 -0.18E-05* 0.20E-05 0.62E-05 0.61E-04 0.98E-05 c2Diis 0. + 13 -39.56363639 -71.37919406 22.24004798 -0.42E-10 0.12E-05 0.23E-05 0.13E-04 0.31E-05 c2Diis 0. + + Convergence after 13 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -39.5636363884 + One-electron energy -71.3791940586 + Two-electron energy 22.2400479791 + Nuclear repulsion energy 9.5755096911 + Kinetic energy (interpolated) 39.4556883069 + Virial theorem 1.0027359320 + Total spin, S(S+1) 0.7617396632 + Total spin, S 0.5058527045 + Max non-diagonal density matrix element 0.0000012007 + Max non-diagonal Fock matrix element 0.0000022664 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UHF orbitals (alpha) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2427 -0.9421 -0.5735 -0.5735 -0.3833 0.1924 0.2671 0.2671 0.6154 0.6154 + Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0018 -0.0256 0.0000 0.0000 0.0000 -0.0737 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0111 0.7912 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0102 -0.1210 0.0000 0.0000 0.0000 2.0042 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 0.6576 0.0621 0.0009 0.0000 -0.4010 -0.1984 -0.0829 0.4610 + 5 C *px 0.0000 0.0000 -0.1085 -0.0103 0.0001 0.0000 -1.0999 -0.5442 0.2955 -1.6440 + 6 C 2py 0.0000 0.0000 0.0621 -0.6576 -0.0004 0.0000 -0.1984 0.4010 0.4610 0.0829 + 7 C *py 0.0000 0.0000 -0.0103 0.1085 0.0000 0.0000 -0.5442 1.0999 -1.6439 -0.2955 + 8 C 2pz 0.0000 0.0000 0.0006 0.0003 -0.9070 0.0000 -0.0003 -0.0004 -0.0003 0.0004 + 9 C *pz 0.0000 0.0000 -0.0001 -0.0001 -0.0910 0.0000 -0.0008 -0.0010 0.0010 -0.0015 + 10 C *d2- 0.0000 0.0000 -0.0022 0.0237 0.0000 0.0000 0.0099 -0.0200 -0.1240 -0.0223 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 + 12 C *d0 -0.0001 0.0189 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 + 14 C *d2+ 0.0000 0.0000 0.0237 0.0022 0.0000 0.0000 -0.0200 -0.0099 -0.0223 0.1240 + 15 H1 1s -0.0007 0.3186 0.6063 0.0573 0.0000 -0.0776 0.0365 0.0181 -0.2345 1.3043 + 16 H1 *s 0.0017 -0.1411 -0.1818 -0.0172 0.0000 -0.9855 1.9181 0.9489 0.0794 -0.4417 + 17 H1 *px 0.0006 -0.0290 -0.0231 -0.0022 0.0000 0.0174 -0.0249 -0.0123 -0.0003 0.0016 + 18 H1 *py 0.0000 0.0000 0.0011 -0.0114 0.0000 0.0000 -0.0014 0.0029 -0.0685 -0.0123 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0007 0.3186 -0.3528 0.4964 0.0000 -0.0776 -0.0339 0.0226 -1.0123 -0.8552 + 21 H2 *s 0.0017 -0.1411 0.1058 -0.1488 0.0000 -0.9855 -1.7808 1.1866 0.3428 0.2895 + 22 H2 *px -0.0003 0.0145 0.0014 0.0152 0.0000 -0.0087 -0.0131 0.0054 0.0395 -0.0455 + 23 H2 *py -0.0005 0.0251 -0.0163 0.0130 0.0000 -0.0150 -0.0191 0.0147 -0.0214 0.0275 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 -0.0001 + 25 H5 1s -0.0007 0.3186 -0.2535 -0.5537 0.0000 -0.0776 -0.0026 -0.0407 1.2468 -0.4490 + 26 H5 *s 0.0017 -0.1411 0.0760 0.1660 0.0000 -0.9855 -0.1372 -2.1356 -0.4222 0.1520 + 27 H5 *px -0.0003 0.0145 0.0042 -0.0147 0.0000 -0.0087 -0.0037 -0.0137 -0.0212 -0.0564 + 28 H5 *py 0.0005 -0.0251 0.0136 0.0159 0.0000 0.0150 -0.0001 0.0241 -0.0104 -0.0332 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 + Energy 0.6684 + Occ. No. 0.0000 + + 1 C 1s 0.0000 + 2 C 2s 0.0000 + 3 C *s 0.0000 + 4 C 2px -0.0014 + 5 C *px 0.0017 + 6 C 2py 0.0006 + 7 C *py -0.0008 + 8 C 2pz 1.4819 + 9 C *pz -1.7826 + 10 C *d2- 0.0000 + 11 C *d1- 0.0000 + 12 C *d0 0.0000 + 13 C *d1+ 0.0000 + 14 C *d2+ 0.0000 + 15 H1 1s 0.0001 + 16 H1 *s 0.0000 + 17 H1 *px 0.0000 + 18 H1 *py 0.0000 + 19 H1 *pz 0.0487 + 20 H2 1s 0.0001 + 21 H2 *s 0.0000 + 22 H2 *px 0.0000 + 23 H2 *py 0.0000 + 24 H2 *pz 0.0487 + 25 H5 1s 0.0001 + 26 H5 *s 0.0000 + 27 H5 *px 0.0000 + 28 H5 *py 0.0000 + 29 H5 *pz 0.0487 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UHF orbitals (beta) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2181 -0.8490 -0.5585 -0.5584 0.1431 0.2087 0.2744 0.2744 0.6192 0.6193 + Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0009 -0.0277 0.0000 0.0000 0.0000 0.0880 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0044 0.7222 0.0000 0.0000 0.0000 -0.2022 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0053 -0.1637 0.0000 0.0000 0.0000 -2.0983 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 -0.6064 0.0621 -0.0005 0.0000 -0.4175 -0.1449 0.0739 -0.4178 + 5 C *px 0.0000 0.0000 0.1224 -0.0125 -0.0005 0.0000 -1.1882 -0.4125 -0.2808 1.5888 + 6 C 2py 0.0000 0.0000 -0.0621 -0.6064 0.0002 0.0000 -0.1449 0.4175 -0.4178 -0.0739 + 7 C *py 0.0000 0.0000 0.0125 0.1224 0.0002 0.0000 -0.4125 1.1882 1.5887 0.2808 + 8 C 2pz 0.0000 0.0000 -0.0006 0.0003 0.5475 0.0000 -0.0003 -0.0003 0.0003 -0.0004 + 9 C *pz 0.0000 0.0000 0.0001 -0.0001 0.4804 0.0000 -0.0010 -0.0009 -0.0010 0.0014 + 10 C *d2- 0.0000 0.0000 0.0024 0.0230 0.0000 0.0000 0.0089 -0.0258 0.1231 0.0218 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 12 C *d0 -0.0013 -0.0249 0.0000 0.0000 0.0000 0.0425 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 + 14 C *d2+ 0.0000 0.0000 -0.0230 0.0024 0.0000 0.0000 -0.0258 -0.0089 0.0218 -0.1231 + 15 H1 1s -0.0006 0.3753 -0.6605 0.0676 0.0000 0.0309 0.0039 0.0014 0.2337 -1.3222 + 16 H1 *s 0.0014 -0.1439 0.1713 -0.0175 0.0000 1.0327 2.0565 0.7139 -0.0870 0.4919 + 17 H1 *px 0.0004 -0.0267 0.0218 -0.0022 0.0000 -0.0187 -0.0259 -0.0090 0.0011 -0.0064 + 18 H1 *py 0.0000 0.0000 -0.0013 -0.0130 0.0000 0.0000 -0.0016 0.0046 0.0736 0.0130 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0006 0.3753 0.3888 0.5382 0.0000 0.0309 -0.0031 0.0027 1.0282 0.8635 + 21 H2 *s 0.0014 -0.1439 -0.1008 -0.1396 0.0000 1.0327 -1.6465 1.4240 -0.3826 -0.3212 + 22 H2 *px -0.0002 0.0134 -0.0027 0.0155 0.0000 0.0093 -0.0131 0.0058 -0.0441 0.0475 + 23 H2 *py -0.0004 0.0232 0.0164 0.0116 0.0000 0.0162 -0.0164 0.0174 0.0197 -0.0322 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 -0.0001 0.0001 + 25 H5 1s -0.0006 0.3753 0.2717 -0.6058 0.0000 0.0309 -0.0008 -0.0041 -1.2619 0.4587 + 26 H5 *s 0.0014 -0.1439 -0.0705 0.1571 0.0000 1.0327 -0.4100 -2.1379 0.4695 -0.1706 + 27 H5 *px -0.0002 0.0134 -0.0058 -0.0146 0.0000 0.0093 -0.0067 -0.0127 0.0252 0.0597 + 28 H5 *py 0.0004 -0.0232 -0.0137 0.0147 0.0000 -0.0162 0.0021 0.0238 0.0075 0.0370 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + C H1 H2 H5 + alpha beta alpha beta alpha beta alpha beta + 1s 1.0019 1.0009 0.5829 0.6689 0.5829 0.6689 0.5829 0.6689 + 2s 0.7743 0.6927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.6213 0.5644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.9052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.6213 0.5644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.1152 -0.1532 -0.1734 -0.1738 -0.1734 -0.1738 -0.1734 -0.1738 + *px -0.0917 -0.1038 0.0121 0.0102 0.0046 0.0043 0.0046 0.0043 + *pz 0.0777 0.0000 0.0057 0.0000 0.0057 0.0000 0.0057 0.0000 + *py -0.0917 -0.1038 0.0022 0.0023 0.0096 0.0082 0.0096 0.0082 + *d2+ 0.0053 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d0 -0.0020 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d2- 0.0053 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 3.7117 2.4771 0.4294 0.5076 0.4294 0.5076 0.4294 0.5076 + Total 6.1887 0.9371 0.9371 0.9371 + + Charge -0.1887 0.0629 0.0629 0.0629 + + Total electronic charge= 9.000000 + + Total charge= 0.000000 + + + Molecular orbitals: + ------------------- + + Title: Natural orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2263 -0.5654 -0.5654 -0.8965 -0.1031 0.6537 0.5803 0.5803 1.5113 0.7372 + Occ. No. 2.0000 1.9990 1.9990 1.9961 1.0000 0.0039 0.0010 0.0010 0.0000 0.0000 + + 1 C 1s -1.0017 0.0000 0.0000 0.0067 0.0000 0.0464 0.0000 0.0000 -0.9293 0.0000 + 2 C 2s 0.0073 0.0000 0.0000 -0.7574 0.0000 0.7789 0.0000 0.0000 -3.9980 0.0000 + 3 C *s 0.0049 0.0000 0.0000 0.1426 0.0000 0.4804 0.0000 0.0000 5.6819 0.0000 + 4 C 2px 0.0000 -0.6332 0.0512 0.0000 0.0009 0.0000 -0.0109 1.1560 0.0000 0.0015 + 5 C *px 0.0000 0.1157 -0.0094 0.0000 0.0001 0.0000 -0.0030 0.3187 0.0000 -0.0017 + 6 C 2py 0.0000 -0.0512 -0.6332 0.0000 -0.0004 0.0000 1.1560 0.0109 0.0000 -0.0007 + 7 C *py 0.0000 0.0094 0.1157 0.0000 0.0000 0.0000 0.3187 0.0030 0.0000 0.0008 + 8 C 2pz 0.0000 -0.0006 0.0003 0.0000 -0.9070 0.0000 -0.0005 0.0011 0.0000 -1.5142 + 9 C *pz 0.0000 0.0001 -0.0001 0.0000 -0.0910 0.0000 -0.0001 0.0003 0.0000 1.7535 + 10 C *d2- 0.0000 0.0019 0.0234 0.0000 0.0000 0.0000 -0.0150 -0.0001 0.0000 0.0000 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 + 12 C *d0 0.0007 0.0000 0.0000 0.0030 0.0000 0.4935 0.0000 0.0000 -0.3421 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0006 0.0000 + 14 C *d2+ 0.0000 -0.0234 0.0019 0.0000 0.0000 0.0000 -0.0001 0.0150 0.0000 0.0000 + 15 H1 1s 0.0075 -0.6345 0.0513 -0.3472 0.0000 -0.6400 0.0117 -1.2458 -0.3978 0.0000 + 16 H1 *s -0.0044 0.1769 -0.0143 0.1426 0.0000 0.0311 0.0022 -0.2353 -0.4863 0.0000 + 17 H1 *px -0.0011 0.0225 -0.0018 0.0279 0.0000 -0.0251 0.0003 -0.0278 -0.3185 0.0000 + 18 H1 *py 0.0000 -0.0010 -0.0122 0.0000 0.0000 0.0000 -0.0360 -0.0003 0.0000 0.0000 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 -0.0003 0.0139 + 20 H2 1s 0.0075 0.3617 0.5238 -0.3472 0.0000 -0.6400 1.0730 0.6330 -0.3978 0.0000 + 21 H2 *s -0.0044 -0.1008 -0.1460 0.1426 0.0000 0.0311 0.2027 0.1196 -0.4863 0.0000 + 22 H2 *px 0.0005 -0.0023 0.0153 -0.0139 0.0000 0.0126 0.0039 -0.0339 0.1593 0.0000 + 23 H2 *py 0.0009 0.0161 0.0126 -0.0241 0.0000 0.0218 -0.0299 0.0033 0.2758 0.0000 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0139 + 25 H5 1s 0.0075 0.2728 -0.5752 -0.3472 0.0000 -0.6399 -1.0847 0.6128 -0.3978 0.0000 + 26 H5 *s -0.0044 -0.0760 0.1603 0.1426 0.0000 0.0311 -0.2049 0.1157 -0.4863 0.0000 + 27 H5 *px 0.0005 -0.0048 -0.0147 -0.0139 0.0000 0.0126 -0.0033 -0.0340 0.1593 0.0000 + 28 H5 *py -0.0009 -0.0139 0.0150 0.0241 0.0000 -0.0218 -0.0298 -0.0039 -0.2759 0.0000 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0003 0.0139 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.9351 0.7102 0.7660 1.7627 1.7128 2.6067 1.2175 2.4642 2.4618 1.2175 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.2433 0.0000 0.0000 0.0000 0.0000 0.2269 0.0000 0.0000 0.0000 0.0000 + 2 C 2s -1.1422 0.0000 0.0000 0.0000 0.0001 1.4430 0.0000 0.0000 -0.0001 0.0000 + 3 C *s 2.6914 0.0001 0.0000 0.0001 0.0001 2.3068 0.0000 0.0001 -0.0001 0.0000 + 4 C 2px 0.0000 -0.7478 0.3470 -0.4772 -0.5137 0.0000 -0.0001 0.0199 -0.2153 0.0001 + 5 C *px -0.0001 2.5604 -1.3661 -0.4410 -0.1915 0.0000 0.0000 -0.0411 0.3608 -0.0002 + 6 C 2py 0.0000 -0.3921 -0.6725 -0.5016 0.6059 0.0000 0.0000 -0.1992 -0.0125 0.0001 + 7 C *py 0.0000 1.3348 2.6267 -0.2751 0.0538 0.0000 0.0000 0.3732 0.0169 0.0000 + 8 C 2pz 0.0000 -0.0006 0.0006 -0.0002 -0.0008 0.0000 0.0000 0.0001 -0.0002 0.0000 + 9 C *pz 0.0000 0.0019 -0.0025 -0.0003 -0.0002 0.0000 0.0000 -0.0002 0.0003 0.0000 + 10 C *d2- 0.0000 -0.1557 -0.4353 0.6956 -0.6913 0.0000 0.0001 1.2865 0.0939 0.0005 + 11 C *d1- 0.0003 0.0000 -0.0005 0.0003 -0.0010 -0.0009 0.1245 0.0014 -0.0008 -0.6357 + 12 C *d0 0.3654 0.0000 0.0000 0.0000 0.0000 -1.1344 0.0010 0.0000 0.0001 0.0007 + 13 C *d1+ -0.0006 0.0004 0.0000 -0.0011 -0.0004 0.0019 0.6357 -0.0004 -0.0009 0.1245 + 14 C *d2+ 0.0000 0.2999 -0.2271 -0.7769 -0.6859 0.0000 -0.0008 0.1005 -1.2800 0.0009 + 15 H1 1s 0.9911 0.1555 0.0442 1.2146 1.1261 -1.7211 0.0001 -0.0966 1.1423 -0.0007 + 16 H1 *s -1.5450 -2.4087 1.1874 -0.4198 -0.5735 0.1505 0.0000 0.0994 -0.9826 0.0006 + 17 H1 *px 0.1961 0.2105 -0.1238 -0.1555 -0.1290 0.9305 -0.0004 0.0066 -0.1664 0.0000 + 18 H1 *py 0.0000 -0.0295 -0.0906 0.2695 -0.2943 0.0000 0.0002 -1.0176 -0.0803 0.0001 + 19 H1 *pz 0.0002 0.0002 -0.0001 -0.0003 0.0000 0.0009 0.3894 0.0005 -0.0003 0.0762 + 20 H2 1s 0.9911 -0.1472 0.0519 -1.5815 0.4585 -1.7210 0.0000 -0.9563 -0.6395 0.0005 + 21 H2 *s -1.5452 2.2886 1.3781 0.6329 -0.3275 0.1505 0.0000 0.8494 0.5408 -0.0003 + 22 H2 *px -0.0981 0.0678 0.1473 -0.0124 0.3505 -0.4653 0.0002 0.4384 -0.7871 0.0002 + 23 H2 *py -0.1698 0.1912 0.0795 -0.2264 -0.1412 -0.8058 -0.0001 -0.3862 0.3427 0.0000 + 24 H2 *pz 0.0000 0.0000 0.0001 0.0001 0.0004 -0.0001 -0.2608 0.0007 -0.0006 0.2991 + 25 H5 1s 0.9911 -0.0082 -0.0961 0.3668 -1.5848 -1.7210 -0.0001 1.0527 -0.5025 0.0002 + 26 H5 *s -1.5451 0.1200 -2.5656 -0.2131 0.9009 0.1505 0.0000 -0.9488 0.4417 -0.0003 + 27 H5 *px -0.0981 -0.0521 -0.1356 0.3455 -0.0219 -0.4652 0.0001 -0.3243 -0.8429 0.0009 + 28 H5 *py 0.1698 -0.0428 0.2293 0.1456 0.1975 0.8058 0.0000 -0.3278 -0.4064 0.0002 + 29 H5 *pz -0.0002 0.0000 -0.0002 0.0003 -0.0001 -0.0008 -0.1287 -0.0003 -0.0008 -0.3754 + + Orbital 21 22 23 + Energy 1.6150 2.1300 2.1300 + Occ. No. 0.0000 0.0000 0.0000 + + 1 C 1s 0.0000 0.0000 0.0000 + 2 C 2s 0.0000 0.0000 0.0000 + 3 C *s 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 -0.0002 + 5 C *px 0.0000 0.0000 0.0000 + 6 C 2py -0.0001 -0.0001 0.0000 + 7 C *py 0.0000 -0.0001 0.0000 + 8 C 2pz 0.0000 0.0000 0.0000 + 9 C *pz 0.0000 0.0000 0.0000 + 10 C *d2- 0.0001 0.0012 -0.0003 + 11 C *d1- 0.0000 -1.0035 -0.1187 + 12 C *d0 0.0000 0.0010 -0.0016 + 13 C *d1+ 0.0000 0.1187 -1.0035 + 14 C *d2+ -0.0001 0.0003 0.0006 + 15 H1 1s 0.0001 0.0000 0.0005 + 16 H1 *s 0.0000 0.0000 -0.0003 + 17 H1 *px 0.0000 0.0001 -0.0010 + 18 H1 *py 0.5938 -0.0001 0.0003 + 19 H1 *pz -0.0003 -0.1059 0.8951 + 20 H2 1s -0.0001 -0.0003 -0.0003 + 21 H2 *s 0.0000 0.0001 0.0002 + 22 H2 *px 0.5143 0.0007 0.0003 + 23 H2 *py -0.2970 -0.0004 -0.0002 + 24 H2 *pz 0.0006 -0.7222 -0.5392 + 25 H5 1s 0.0000 0.0003 -0.0002 + 26 H5 *s 0.0000 -0.0001 0.0001 + 27 H5 *px -0.5144 -0.0008 0.0001 + 28 H5 *py -0.2970 0.0003 -0.0002 + 29 H5 *pz -0.0004 0.8281 -0.3558 + + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0020 0.0000 1.4825 + XX= -7.1520 XY= 0.0000 XZ= 0.0016 YY= -7.1521 + YZ= -0.0007 ZZ= -8.7925 + In traceless form (Debye*Ang) + XX= 0.8203 XY= 0.0000 XZ= 0.0024 YY= 0.8202 + YZ= -0.0011 ZZ= -1.6405 +--- Stop Module: scf at Fri Oct 7 14:29:39 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:29:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + CH3 radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:37 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.00203 0.00000 1.48250 + 2 H1 1.08843 0.00000 1.48357 + 3 H2 -0.54729 -0.94436 1.48240 + 4 H5 -0.54727 0.94436 1.48157 + -------------------------------------------- + Nuclear repulsion energy = 9.575510 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals alpha 5 + Occupied orbitals beta 4 + Secondary orbitals alpha 24 + Secondary orbitals beta 25 + Deleted orbitals 0 + Total number of orbitals 29 + Number of basis functions 29 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional USCF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.00E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: UHFORB + + Detected old SCF orbitals + + +Convergence information + UHF B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -39.83560247 -76.62417703 27.21306487 0.00E+00 0.17E-01* 0.41E-01* 0.51E+01 0.30E+02 NoneDa 0. + 2 -39.83858999 -76.82913564 27.41503597 -0.30E-02* 0.14E-01* 0.10E-01* 0.43E+00 0.95E-01 Damp 0. + 3 -39.83864149 -76.60644661 27.19229542 -0.52E-04* 0.16E-02* 0.42E-02* 0.17E+00 0.11E+00 c2Diis 0. + 4 -39.83905810 -76.71024727 27.29567948 -0.42E-03* 0.68E-03* 0.65E-03* 0.26E-01 0.37E-02 c2Diis 0. + 5 -39.83906263 -76.71309425 27.29852193 -0.45E-05* 0.12E-03* 0.24E-03* 0.14E-01 0.48E-02 c2Diis 0. + 6 -39.83906373 -76.71687140 27.30229797 -0.11E-05* 0.24E-04 0.92E-04 0.18E-02 0.10E-02 c2Diis 0. + 7 -39.83906386 -76.71861082 27.30403726 -0.13E-06* 0.42E-05 0.15E-04 0.38E-03 0.97E-04 c2Diis 0. + 8 -39.83906386 -76.71869747 27.30412391 -0.17E-08* 0.19E-05 0.26E-05 0.56E-04 0.11E-04 c2Diis 0. + 9 -39.83906386 -76.71868364 27.30411008 -0.74E-10 0.73E-06 0.15E-05 0.25E-04 0.14E-04 c2Diis 0. + + Convergence after 9 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -39.8390638642 + One-electron energy -76.7186836367 + Two-electron energy 27.3041100814 + Nuclear repulsion energy 9.5755096911 + Kinetic energy (interpolated) 39.4581335463 + Virial theorem 1.0096540379 + Total spin, S(S+1) 0.7537015261 + Total spin, S 0.5018490536 + Max non-diagonal density matrix element 0.0000007276 + Max non-diagonal Fock matrix element 0.0000014969 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (alpha) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -10.1987 -0.6819 -0.4161 -0.4161 -0.2297 0.0731 0.1418 0.1418 0.4360 0.4360 + Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0058 -0.0228 0.0000 0.0000 0.0000 -0.0448 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0332 0.8050 0.0000 0.0000 0.0000 0.4082 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0285 -0.1648 0.0000 0.0000 0.0000 1.7455 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 0.6692 0.0906 0.0009 0.0000 0.1839 0.5451 -0.0003 0.4295 + 5 C *px 0.0000 0.0000 -0.1495 -0.0202 0.0001 0.0000 0.3278 0.9718 0.0012 -1.5483 + 6 C 2py 0.0000 0.0000 0.0906 -0.6692 -0.0004 0.0000 0.5451 -0.1839 0.4295 0.0003 + 7 C *py 0.0000 0.0000 -0.0202 0.1495 0.0000 0.0000 0.9718 -0.3278 -1.5482 -0.0012 + 8 C 2pz 0.0000 0.0000 0.0006 0.0004 -0.9175 0.0000 -0.0001 0.0006 -0.0002 0.0004 + 9 C *pz 0.0000 0.0000 -0.0001 -0.0001 -0.0778 0.0000 -0.0001 0.0011 0.0007 -0.0015 + 10 C *d2- 0.0000 0.0000 -0.0024 0.0177 0.0000 0.0000 0.0001 0.0000 -0.1408 -0.0001 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 + 12 C *d0 -0.0017 0.0152 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 + 14 C *d2+ 0.0000 0.0000 0.0177 0.0024 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.1408 + 15 H1 1s -0.0041 0.3309 0.6157 0.0833 0.0000 -0.1435 -0.0457 -0.1354 -0.0010 1.3310 + 16 H1 *s 0.0044 -0.1383 -0.1622 -0.0220 0.0000 -0.8862 -0.6114 -1.8124 0.0005 -0.5626 + 17 H1 *px 0.0023 -0.0272 -0.0139 -0.0019 0.0000 0.0006 0.0009 0.0027 0.0000 0.0086 + 18 H1 *py 0.0000 0.0000 0.0019 -0.0142 0.0000 0.0000 0.0122 -0.0041 -0.0796 -0.0001 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0041 0.3309 -0.3800 0.4915 0.0000 -0.1435 0.1401 0.0281 -1.1521 -0.6663 + 21 H2 *s 0.0044 -0.1383 0.1001 -0.1295 0.0000 -0.8862 1.8752 0.3768 0.4870 0.2816 + 22 H2 *px -0.0012 0.0136 0.0056 0.0132 0.0000 -0.0003 -0.0008 0.0112 0.0382 -0.0575 + 23 H2 *py -0.0020 0.0235 -0.0131 0.0052 0.0000 -0.0006 0.0037 -0.0058 -0.0135 0.0382 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 -0.0001 + 25 H5 1s -0.0041 0.3309 -0.2357 -0.5749 0.0000 -0.1435 -0.0944 0.1073 1.1531 -0.6645 + 26 H5 *s 0.0044 -0.1383 0.0621 0.1514 0.0000 -0.8862 -1.2639 1.4356 -0.4874 0.2808 + 27 H5 *px -0.0012 0.0136 0.0088 -0.0112 0.0000 -0.0003 0.0074 0.0084 -0.0381 -0.0576 + 28 H5 *py 0.0020 -0.0235 0.0112 0.0085 0.0000 0.0006 0.0065 0.0024 -0.0134 -0.0382 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 12 + Energy 0.4735 0.4880 + Occ. No. 0.0000 0.0000 + + 1 C 1s 0.0000 -0.0722 + 2 C 2s 0.0000 0.0015 + 3 C *s 0.0000 0.2661 + 4 C 2px -0.0014 0.0000 + 5 C *px 0.0017 -0.0001 + 6 C 2py 0.0006 0.0000 + 7 C *py -0.0008 0.0000 + 8 C 2pz 1.4842 0.0001 + 9 C *pz -1.7776 -0.0001 + 10 C *d2- 0.0000 0.0000 + 11 C *d1- 0.0000 0.0002 + 12 C *d0 0.0000 0.2680 + 13 C *d1+ 0.0000 -0.0005 + 14 C *d2+ 0.0000 0.0000 + 15 H1 1s 0.0001 -1.1559 + 16 H1 *s 0.0000 0.9443 + 17 H1 *px 0.0000 -0.1002 + 18 H1 *py 0.0000 0.0000 + 19 H1 *pz 0.0336 -0.0001 + 20 H2 1s 0.0001 -1.1561 + 21 H2 *s 0.0000 0.9444 + 22 H2 *px 0.0000 0.0501 + 23 H2 *py 0.0000 0.0868 + 24 H2 *pz 0.0336 0.0000 + 25 H5 1s 0.0001 -1.1561 + 26 H5 *s 0.0000 0.9443 + 27 H5 *px 0.0000 0.0501 + 28 H5 *py 0.0000 -0.0868 + 29 H5 *pz 0.0336 0.0001 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (beta) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -10.1844 -0.6411 -0.4060 -0.4060 -0.0599 0.0837 0.1459 0.1460 0.4390 0.4390 + Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0052 -0.0270 0.0000 0.0000 0.0000 0.0564 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0293 0.7537 0.0000 0.0000 0.0000 -0.3743 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0252 -0.1709 0.0000 0.0000 0.0000 -1.8261 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 -0.6397 0.0932 -0.0007 0.0000 0.1850 0.5376 -0.0446 -0.3983 + 5 C *px 0.0000 0.0000 0.1567 -0.0228 -0.0002 0.0000 0.3400 0.9881 0.1681 1.5015 + 6 C 2py 0.0000 0.0000 -0.0932 -0.6397 0.0003 0.0000 0.5376 -0.1850 -0.3983 0.0446 + 7 C *py 0.0000 0.0000 0.0228 0.1567 0.0001 0.0000 0.9881 -0.3400 1.5015 -0.1681 + 8 C 2pz 0.0000 0.0000 -0.0006 0.0004 0.7608 0.0000 -0.0001 0.0006 0.0001 -0.0004 + 9 C *pz 0.0000 0.0000 0.0001 -0.0001 0.2493 0.0000 -0.0001 0.0011 -0.0005 0.0015 + 10 C *d2- 0.0000 0.0000 0.0023 0.0159 0.0000 0.0000 -0.0025 0.0009 0.1389 -0.0155 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 + 12 C *d0 -0.0023 -0.0128 0.0000 0.0000 0.0000 0.0263 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 + 14 C *d2+ 0.0000 0.0000 -0.0159 0.0023 0.0000 0.0000 0.0009 0.0025 -0.0155 -0.1389 + 15 H1 1s -0.0041 0.3574 -0.6437 0.0937 0.0000 0.1078 -0.0368 -0.1071 -0.1496 -1.3359 + 16 H1 *s 0.0042 -0.1373 0.1540 -0.0224 0.0000 0.9262 -0.6322 -1.8374 0.0661 0.5902 + 17 H1 *px 0.0022 -0.0262 0.0145 -0.0021 0.0000 -0.0017 0.0007 0.0019 -0.0012 -0.0109 + 18 H1 *py 0.0000 0.0000 -0.0022 -0.0153 0.0000 0.0000 0.0135 -0.0046 0.0831 -0.0093 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0041 0.3574 0.4030 0.5106 0.0000 0.1078 0.1112 0.0216 1.2316 0.5383 + 21 H2 *s 0.0042 -0.1373 -0.0964 -0.1221 0.0000 0.9263 1.9073 0.3713 -0.5442 -0.2378 + 22 H2 *px -0.0011 0.0131 -0.0060 0.0141 0.0000 0.0009 -0.0014 0.0123 -0.0340 0.0641 + 23 H2 *py -0.0019 0.0227 0.0139 0.0051 0.0000 0.0015 0.0031 -0.0067 0.0081 -0.0421 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0001 + 25 H5 1s -0.0041 0.3574 0.2407 -0.6044 0.0000 0.1078 -0.0743 0.0855 -1.0821 0.7974 + 26 H5 *s 0.0042 -0.1373 -0.0576 0.1446 0.0000 0.9262 -1.2752 1.4662 0.4782 -0.3523 + 27 H5 *px -0.0011 0.0131 -0.0098 -0.0118 0.0000 0.0009 0.0086 0.0089 0.0474 0.0550 + 28 H5 *py 0.0019 -0.0227 -0.0119 0.0089 0.0000 -0.0015 0.0065 0.0033 0.0172 0.0393 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + C H1 H2 H5 + alpha beta alpha beta alpha beta alpha beta + 1s 1.0058 1.0052 0.6002 0.6441 0.6002 0.6441 0.6002 0.6441 + 2s 0.7858 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.1594 -0.1640 -0.1634 -0.1610 -0.1634 -0.1610 -0.1634 -0.1610 + *px -0.1265 -0.1332 0.0095 0.0088 0.0044 0.0044 0.0044 0.0044 + *pz 0.0662 0.0000 0.0059 0.0000 0.0059 0.0000 0.0059 0.0000 + *py -0.1265 -0.1332 0.0027 0.0029 0.0078 0.0073 0.0078 0.0073 + *d2+ 0.0039 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d0 -0.0017 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d2- 0.0039 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 3.6351 2.5158 0.4550 0.4947 0.4550 0.4948 0.4550 0.4947 + Total 6.1509 0.9497 0.9497 0.9497 + + Charge -0.1509 0.0503 0.0503 0.0503 + + Total electronic charge= 9.000000 + + Total charge= 0.000000 + + + Molecular orbitals: + ------------------- + + Title: Natural orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -10.1887 -0.4109 -0.4109 -0.6637 -0.1417 0.4763 0.3514 0.3514 1.2710 0.3929 + Occ. No. 2.0000 1.9997 1.9997 1.9987 1.0000 0.0013 0.0003 0.0003 0.0000 0.0000 + + 1 C 1s 1.0057 0.0000 0.0000 0.0073 0.0000 0.0988 0.0000 0.0000 -0.9440 -0.0058 + 2 C 2s 0.0176 0.0000 0.0000 -0.7800 0.0000 1.0026 0.0000 0.0000 -4.0623 0.1247 + 3 C *s -0.0239 0.0000 0.0000 0.1684 0.0000 0.1169 0.0000 0.0000 5.6846 1.7100 + 4 C 2px 0.0000 0.6568 -0.0744 0.0000 0.0009 0.0000 -0.1499 -1.2333 0.0000 0.0000 + 5 C *px 0.0000 -0.1536 0.0174 0.0000 0.0001 0.0000 -0.0394 -0.3239 0.0000 0.0000 + 6 C 2py 0.0000 0.0744 0.6568 0.0000 -0.0004 0.0000 -1.2333 0.1499 -0.0001 0.0000 + 7 C *py 0.0000 -0.0174 -0.1536 0.0000 0.0000 0.0000 -0.3239 0.0394 0.0000 0.0000 + 8 C 2pz 0.0000 0.0006 -0.0004 0.0000 -0.9175 0.0000 0.0004 -0.0013 0.0000 0.0000 + 9 C *pz 0.0000 -0.0001 0.0001 0.0000 -0.0778 0.0000 0.0001 -0.0003 0.0000 0.0000 + 10 C *d2- 0.0000 -0.0019 -0.0169 0.0000 0.0000 0.0000 0.0762 -0.0093 0.0000 0.0000 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 -0.0002 -0.0001 + 12 C *d0 -0.0021 0.0000 0.0000 -0.0012 0.0000 0.5476 0.0000 0.0000 -0.2184 -0.1211 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0004 0.0002 + 14 C *d2+ 0.0000 0.0169 -0.0019 0.0000 0.0000 0.0000 -0.0093 -0.0762 0.0000 0.0000 + 15 H1 1s -0.0101 0.6319 -0.0716 -0.3441 0.0000 -0.5180 0.1518 1.2490 -0.2567 0.6902 + 16 H1 *s 0.0067 -0.1586 0.0180 0.1378 0.0000 -0.0206 0.0419 0.3446 -0.5997 -1.4266 + 17 H1 *px 0.0027 -0.0142 0.0016 0.0266 0.0000 -0.0197 -0.0032 -0.0264 -0.3679 0.2481 + 18 H1 *py 0.0000 0.0017 0.0148 0.0000 0.0000 0.0000 0.0489 -0.0060 0.0000 0.0000 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 -0.0004 0.0002 + 20 H2 1s -0.0101 -0.3779 -0.5115 -0.3441 0.0000 -0.5180 -1.1575 -0.4930 -0.2567 0.6903 + 21 H2 *s 0.0067 0.0949 0.1284 0.1378 0.0000 -0.0207 -0.3195 -0.1361 -0.5997 -1.4267 + 22 H2 *px -0.0014 0.0061 -0.0134 -0.0133 0.0000 0.0099 -0.0290 0.0341 0.1839 -0.1240 + 23 H2 *py -0.0024 -0.0134 -0.0055 -0.0231 0.0000 0.0171 -0.0115 -0.0317 0.3186 -0.2148 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0001 0.0000 0.0000 + 25 H5 1s -0.0101 -0.2540 0.5830 -0.3441 0.0000 -0.5180 1.0058 -0.7560 -0.2567 0.6902 + 26 H5 *s 0.0067 0.0638 -0.1464 0.1378 0.0000 -0.0206 0.2775 -0.2086 -0.5997 -1.4266 + 27 H5 *px -0.0014 0.0090 0.0117 -0.0133 0.0000 0.0099 0.0363 0.0261 0.1839 -0.1240 + 28 H5 *py 0.0024 0.0118 -0.0084 0.0231 0.0000 -0.0171 -0.0036 0.0335 -0.3186 0.2148 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0003 -0.0002 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.5770 0.5993 1.4224 1.5052 2.0205 1.9364 0.9806 0.9806 1.3547 1.5940 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 C *s 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.3290 1.1216 -0.1212 0.5933 0.0002 -1.3969 -0.0001 0.0000 0.0000 0.0003 + 5 C *px -0.6433 -2.1937 0.1876 -0.7814 0.0062 -0.6468 -0.0001 0.0000 0.0000 0.0004 + 6 C 2py 0.9985 -0.3478 -0.3942 -0.0094 -1.5685 -0.0013 0.0000 0.0001 0.0000 -0.0001 + 7 C *py -2.0042 0.7115 0.9873 0.0550 -0.3140 0.0008 0.0000 0.0001 0.0000 -0.0002 + 8 C 2pz -0.0001 0.0012 0.0001 0.0006 0.0007 -0.0014 0.0000 0.0000 0.0000 -0.2640 + 9 C *pz 0.0002 -0.0024 -0.0002 -0.0008 0.0001 -0.0006 0.0000 0.0000 0.0000 -0.4066 + 10 C *d2- -0.0238 -0.0189 -0.6398 -0.0842 0.4552 -0.0007 -0.0001 -0.0007 0.0000 -0.0001 + 11 C *d1- 0.0000 0.0000 -0.0006 -0.0003 0.0006 -0.0002 -0.1402 0.6306 0.0000 0.0001 + 12 C *d0 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0010 -0.0007 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0003 -0.0005 -0.0002 -0.0004 -0.6306 -0.1402 0.0000 0.0002 + 14 C *d2+ 0.0145 -0.0187 0.0721 -0.5448 -0.0011 -0.5371 0.0006 -0.0001 0.0000 0.0001 + 15 H1 1s -0.3845 -1.0722 -0.0433 0.6239 0.0047 1.1213 0.0001 0.0000 -0.0001 -0.0001 + 16 H1 *s 0.9059 2.7741 -0.0427 -0.4641 -0.0136 0.7130 0.0000 0.0000 0.0000 0.0000 + 17 H1 *px 0.0130 0.0941 -0.0792 0.5800 0.0039 -1.0179 0.0003 0.0001 0.0000 -0.0006 + 18 H1 *py -0.0362 -0.0015 -0.3791 -0.0534 0.5218 0.0018 -0.0002 -0.0001 -0.5939 0.0003 + 19 H1 *pz 0.0000 0.0001 0.0001 0.0006 -0.0002 -0.0011 -0.3889 -0.0865 0.0003 0.6679 + 20 H2 1s 1.2139 0.2513 0.6296 -0.2006 -0.8749 -0.5614 -0.0001 0.0001 0.0000 0.0001 + 21 H2 *s -2.9050 -0.6128 -0.0772 0.1410 -0.5721 -0.3555 0.0000 0.0000 0.0000 0.0000 + 22 H2 *px 0.0202 -0.0001 -0.0532 0.3635 -0.7070 0.1975 -0.0003 0.0003 -0.5143 -0.0006 + 23 H2 *py 0.0258 0.0299 -0.4088 0.0785 -0.7048 -0.7020 0.0001 -0.0001 0.2969 0.0003 + 24 H2 *pz 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0005 0.2693 -0.2936 -0.0006 0.6681 + 25 H5 1s -0.8295 0.8209 -0.5862 -0.4234 0.8702 -0.5603 0.0000 -0.0001 0.0000 0.0000 + 26 H5 *s 1.9991 -2.1612 0.1199 0.3231 0.5857 -0.3574 0.0000 0.0000 0.0000 0.0000 + 27 H5 *px -0.0371 0.0198 -0.0405 0.3575 0.7107 0.1992 -0.0001 -0.0004 0.5143 -0.0006 + 28 H5 *py 0.0011 -0.0674 -0.3715 -0.1749 -0.7071 0.7026 0.0001 0.0002 0.2970 0.0003 + 29 H5 *pz 0.0000 0.0000 0.0001 0.0004 0.0009 -0.0001 0.1196 0.3800 0.0004 0.6680 + + Orbital 21 22 23 + Energy 1.8568 2.3593 1.8535 + Occ. No. 0.0000 0.0000 0.0000 + + 1 C 1s 0.0000 0.0000 0.0000 + 2 C 2s 0.0000 0.0001 0.0000 + 3 C *s 0.0000 0.0001 0.0000 + 4 C 2px 0.0005 0.0060 -0.0002 + 5 C *px -0.0003 -0.0042 -0.0001 + 6 C 2py -0.0831 -1.0292 0.0002 + 7 C *py 0.0133 0.1671 0.0000 + 8 C 2pz 0.0000 0.0004 0.0000 + 9 C *pz 0.0000 -0.0001 -0.0001 + 10 C *d2- 0.1354 1.6673 -0.0007 + 11 C *d1- -1.0025 0.0824 -0.1076 + 12 C *d0 0.0009 -0.0001 -0.0016 + 13 C *d1+ 0.1071 -0.0096 -1.0059 + 14 C *d2+ 0.0012 0.0099 0.0009 + 15 H1 1s -0.0010 -0.0122 0.0003 + 16 H1 *s 0.0008 0.0097 0.0000 + 17 H1 *px 0.0004 0.0032 -0.0010 + 18 H1 *py -0.0717 -0.8909 0.0006 + 19 H1 *pz -0.0953 0.0083 0.8956 + 20 H2 1s -0.1280 -1.5868 0.0001 + 21 H2 *s 0.0519 0.6448 -0.0001 + 22 H2 *px 0.0054 0.0598 0.0005 + 23 H2 *py -0.0646 -0.7967 -0.0002 + 24 H2 *pz -0.7252 0.0588 -0.5306 + 25 H5 1s 0.1290 1.5986 -0.0005 + 26 H5 *s -0.0527 -0.6544 0.0001 + 27 H5 *px -0.0047 -0.0500 0.0004 + 28 H5 *py -0.0637 -0.7946 0.0001 + 29 H5 *pz 0.8209 -0.0659 -0.3647 + + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0020 0.0000 1.4825 + XX= -7.1220 XY= 0.0000 XZ= 0.0015 YY= -7.1221 + YZ= -0.0007 ZZ= -8.7009 + In traceless form (Debye*Ang) + XX= 0.7895 XY= 0.0000 XZ= 0.0023 YY= 0.7894 + YZ= -0.0010 ZZ= -1.5789 +--- Stop Module: scf at Fri Oct 7 14:29:44 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:29:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:29:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a + Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis Label Type Center Phase + 1 C x 1 1 + 2 C y 1 1 + 3 C z 1 1 + 4 H1 x 2 1 + 5 H1 y 2 1 + 6 H1 z 2 1 + 7 H2 x 3 1 + 8 H2 y 3 1 + 9 H2 z 3 1 + 10 H5 x 4 1 + 11 H5 y 4 1 + 12 H5 z 4 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + + DFT contribution computed for a moving grid. + + Conventional ERI gradients! + + Wavefunction type: KS-DFT + Functional type: B3LYP + + A total of 709344. entities were prescreened and 692076. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a + + C x 0.5890614E-05 + C y -0.5639679E-05 + C z -0.8774692E-06 + H1 x -0.2028931E-04 + H1 y 0.2529149E-05 + H1 z 0.2747755E-06 + H2 x 0.7091834E-05 + H2 y 0.1977653E-04 + H2 z 0.2926309E-06 + H5 x 0.7306857E-05 + H5 y -0.1666600E-04 + H5 z 0.3100628E-06 + +--- Stop Module: alaska at Fri Oct 7 14:29:47 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:29:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:29:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 3 + Angles : 3 + Torsions : 0 + Out-of-plane angles : 1 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -39.83906386 0.00000000 0.000035 0.000034 nrc004 0.000071 nrc004 -39.83906387 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4255E-04 0.1200E-02 Yes + 0.1586E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.5749E-04 0.1800E-02 Yes + 0.3409E-04 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 1 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C -0.003859 0.000009 2.801521 + H1 2.056856 -0.000016 2.803548 + H2 -1.034214 -1.784637 2.801321 + H5 -1.034210 1.784645 2.799763 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.002042 0.000005 1.482501 + H1 1.088441 -0.000009 1.483574 + H2 -0.547283 -0.944389 1.482395 + H5 -0.547280 0.944394 1.481571 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 2.060716 0.000000 + 3 H2 2.060727 3.569257 0.000000 + 4 H5 2.060717 3.569275 3.569283 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 1.090484 0.000000 + 3 H2 1.090490 1.888769 0.000000 + 4 H5 1.090484 1.888779 1.888783 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H2 120.00 + 2 H1 1 C 4 H5 120.00 + 3 H2 1 C 4 H5 120.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0000 + +--- Stop Module: slapaf at Fri Oct 7 14:29:48 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:29:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:29:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:29:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + CH3 radical + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C -0.003859 0.000009 2.801521 -0.002042 0.000005 1.482501 + 2 H1 2.056856 -0.000016 2.803548 1.088441 -0.000009 1.483574 + 3 H2 -1.034214 -1.784637 2.801321 -0.547283 -0.944389 1.482395 + 4 H5 -1.034210 1.784645 2.799763 -0.547280 0.944394 1.481571 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 2.060716 0.000000 + 3 H2 2.060727 3.569257 0.000000 + 4 H5 2.060717 3.569275 3.569283 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H2 4 H5 + 1 C 0.000000 + 2 H1 1.090484 0.000000 + 3 H2 1.090490 1.888769 0.000000 + 4 H5 1.090484 1.888779 1.888783 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H2 120.00 + 2 H1 1 C 4 H5 120.00 + 3 H2 1 C 4 H5 120.00 + + + Nuclear Potential Energy 9.57531916 au + + + Basis set specifications : + Symmetry species a + Basis functions 29 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:29:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + CH3 radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:49 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.00204 0.00000 1.48250 + 2 H1 1.08844 -0.00001 1.48357 + 3 H2 -0.54728 -0.94439 1.48240 + 4 H5 -0.54728 0.94439 1.48157 + -------------------------------------------- + Nuclear repulsion energy = 9.575319 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals alpha 5 + Occupied orbitals beta 4 + Secondary orbitals alpha 24 + Secondary orbitals beta 25 + Deleted orbitals 0 + Total number of orbitals 29 + Number of basis functions 29 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional USCF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.00E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: UHFORB + + Detected old SCF orbitals + + +Convergence information + UHF B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -39.83906367 -76.71837371 27.30399087 0.00E+00 0.56E-05 0.63E-05 0.53E+01 0.31E+02 NoneDa 0. + 2 -39.83906367 -76.71829544 27.30391260 -0.20E-09 0.49E-05 0.34E-05 0.15E-03 0.40E-04 Damp 0. + + Convergence after 2 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -39.8390636727 + One-electron energy -76.7182954389 + Two-electron energy 27.3039126041 + Nuclear repulsion energy 9.5753191621 + Kinetic energy (interpolated) 39.4580270394 + Virial theorem 1.0096567584 + Total spin, S(S+1) 0.7537017009 + Total spin, S 0.5018491408 + Max non-diagonal density matrix element 0.0000048720 + Max non-diagonal Fock matrix element 0.0000034261 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (alpha) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -10.1987 -0.6819 -0.4161 -0.4161 -0.2297 0.0731 0.1418 0.1418 0.4360 0.4360 + Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0058 -0.0228 0.0000 0.0000 0.0000 -0.0448 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0332 0.8050 0.0000 0.0000 0.0000 0.4082 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0285 -0.1648 0.0000 0.0000 0.0000 1.7454 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 0.3957 -0.5473 0.0009 0.0000 0.2914 0.4960 0.3251 0.2807 + 5 C *px 0.0000 0.0000 -0.0884 0.1222 0.0001 0.0000 0.5195 0.8843 -1.1718 -1.0118 + 6 C 2py 0.0000 0.0000 -0.5473 -0.3957 -0.0004 0.0000 0.4960 -0.2914 0.2807 -0.3251 + 7 C *py 0.0000 0.0000 0.1222 0.0884 0.0000 0.0000 0.8843 -0.5195 -1.0118 1.1718 + 8 C 2pz 0.0000 0.0000 0.0006 -0.0004 -0.9175 0.0000 0.0001 0.0006 0.0002 0.0004 + 9 C *pz 0.0000 0.0000 -0.0001 0.0001 -0.0778 0.0000 0.0001 0.0011 -0.0007 -0.0015 + 10 C *d2- 0.0000 0.0000 0.0145 0.0105 0.0000 0.0000 0.0001 0.0000 -0.0920 0.1066 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 + 12 C *d0 -0.0017 0.0152 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 14 C *d2+ 0.0000 0.0000 0.0105 -0.0145 0.0000 0.0000 0.0000 -0.0001 0.1066 0.0920 + 15 H1 1s -0.0041 0.3308 0.3640 -0.5035 0.0000 -0.1435 -0.0724 -0.1232 1.0074 0.8698 + 16 H1 *s 0.0044 -0.1383 -0.0959 0.1326 0.0000 -0.8861 -0.9688 -1.6491 -0.4259 -0.3677 + 17 H1 *px 0.0023 -0.0272 -0.0082 0.0114 0.0000 0.0006 0.0015 0.0025 0.0065 0.0056 + 18 H1 *py 0.0000 0.0000 -0.0116 -0.0084 0.0000 0.0000 0.0111 -0.0065 -0.0520 0.0602 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0041 0.3308 0.2540 0.5670 0.0000 -0.1435 0.1429 -0.0011 -1.2570 0.4374 + 21 H2 *s 0.0044 -0.1383 -0.0669 -0.1494 0.0000 -0.8862 1.9125 -0.0145 0.5314 -0.1849 + 22 H2 *px -0.0012 0.0136 0.0142 0.0013 0.0000 -0.0003 0.0015 0.0111 -0.0186 -0.0665 + 23 H2 *py -0.0020 0.0235 -0.0016 0.0140 0.0000 -0.0006 0.0025 -0.0064 0.0201 0.0351 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 -0.0001 + 25 H5 1s -0.0041 0.3308 -0.6180 -0.0635 0.0000 -0.1435 -0.0705 0.1243 0.2496 -1.3074 + 26 H5 *s 0.0044 -0.1383 0.1628 0.0167 0.0000 -0.8861 -0.9438 1.6636 -0.1055 0.5527 + 27 H5 *px -0.0012 0.0136 -0.0057 -0.0131 0.0000 -0.0003 0.0090 0.0067 -0.0685 -0.0087 + 28 H5 *py 0.0020 -0.0235 0.0128 -0.0059 0.0000 0.0006 0.0068 0.0010 -0.0377 -0.0147 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 12 + Energy 0.4735 0.4880 + Occ. No. 0.0000 0.0000 + + 1 C 1s 0.0000 -0.0722 + 2 C 2s 0.0000 0.0015 + 3 C *s 0.0000 0.2660 + 4 C 2px -0.0014 0.0000 + 5 C *px 0.0017 0.0001 + 6 C 2py 0.0006 0.0000 + 7 C *py -0.0008 -0.0001 + 8 C 2pz 1.4842 0.0001 + 9 C *pz -1.7776 -0.0001 + 10 C *d2- 0.0000 0.0000 + 11 C *d1- 0.0000 0.0002 + 12 C *d0 0.0000 0.2679 + 13 C *d1+ 0.0000 -0.0005 + 14 C *d2+ 0.0000 0.0000 + 15 H1 1s 0.0001 -1.1561 + 16 H1 *s 0.0000 0.9444 + 17 H1 *px 0.0000 -0.1002 + 18 H1 *py 0.0000 0.0000 + 19 H1 *pz 0.0336 -0.0001 + 20 H2 1s 0.0001 -1.1561 + 21 H2 *s 0.0000 0.9444 + 22 H2 *px 0.0000 0.0501 + 23 H2 *py 0.0000 0.0868 + 24 H2 *pz 0.0336 0.0000 + 25 H5 1s 0.0001 -1.1560 + 26 H5 *s 0.0000 0.9444 + 27 H5 *px 0.0000 0.0501 + 28 H5 *py 0.0000 -0.0868 + 29 H5 *pz 0.0336 0.0001 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (beta) + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -10.1845 -0.6411 -0.4060 -0.4060 -0.0599 0.0837 0.1459 0.1459 0.4390 0.4390 + Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 1.0052 -0.0270 0.0000 0.0000 0.0000 0.0564 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0293 0.7537 0.0000 0.0000 0.0000 -0.3743 0.0000 0.0000 0.0000 0.0000 + 3 C *s -0.0252 -0.1709 0.0000 0.0000 0.0000 -1.8261 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 0.3688 0.5309 -0.0007 0.0000 0.3278 0.4645 -0.2260 -0.3310 + 5 C *px 0.0000 0.0000 -0.0904 -0.1301 -0.0002 0.0000 0.6026 0.8537 0.8519 1.2476 + 6 C 2py 0.0000 0.0000 -0.5309 0.3688 0.0003 0.0000 0.4645 -0.3278 -0.3310 0.2260 + 7 C *py 0.0000 0.0000 0.1301 -0.0904 0.0001 0.0000 0.8537 -0.6026 1.2476 -0.8520 + 8 C 2pz 0.0000 0.0000 0.0006 0.0004 0.7608 0.0000 0.0001 0.0006 -0.0001 -0.0004 + 9 C *pz 0.0000 0.0000 -0.0001 -0.0001 0.2493 0.0000 0.0002 0.0011 0.0003 0.0016 + 10 C *d2- 0.0000 0.0000 0.0132 -0.0092 0.0000 0.0000 -0.0022 0.0016 0.1154 -0.0788 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 + 12 C *d0 -0.0023 -0.0128 0.0000 0.0000 0.0000 0.0263 0.0000 0.0000 0.0000 0.0000 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 + 14 C *d2+ 0.0000 0.0000 0.0092 0.0132 0.0000 0.0000 0.0016 0.0022 -0.0788 -0.1154 + 15 H1 1s -0.0041 0.3574 0.3711 0.5343 0.0000 0.1078 -0.0653 -0.0925 -0.7580 -1.1100 + 16 H1 *s 0.0042 -0.1373 -0.0888 -0.1278 0.0000 0.9262 -1.1205 -1.5875 0.3350 0.4905 + 17 H1 *px 0.0022 -0.0262 -0.0083 -0.0120 0.0000 -0.0017 0.0012 0.0017 -0.0062 -0.0090 + 18 H1 *py 0.0000 0.0000 -0.0127 0.0088 0.0000 0.0000 0.0116 -0.0082 0.0690 -0.0471 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 H2 1s -0.0041 0.3574 0.2771 -0.5885 0.0000 0.1078 0.1128 -0.0103 1.3403 -0.1014 + 21 H2 *s 0.0042 -0.1373 -0.0663 0.1408 0.0000 0.9262 1.9350 -0.1766 -0.5923 0.0448 + 22 H2 *px -0.0011 0.0131 0.0153 -0.0009 0.0000 0.0009 0.0021 0.0122 0.0000 0.0726 + 23 H2 *py -0.0019 0.0227 -0.0016 -0.0148 0.0000 0.0015 0.0011 -0.0073 -0.0126 -0.0410 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0001 + 25 H5 1s -0.0041 0.3574 -0.6482 0.0543 0.0000 0.1078 -0.0475 0.1028 -0.5824 1.2115 + 26 H5 *s 0.0042 -0.1373 0.1551 -0.0130 0.0000 0.9262 -0.8146 1.7641 0.2574 -0.5354 + 27 H5 *px -0.0011 0.0131 -0.0062 0.0140 0.0000 0.0009 0.0108 0.0061 0.0676 0.0264 + 28 H5 *py 0.0019 -0.0227 0.0133 0.0067 0.0000 -0.0015 0.0072 0.0014 0.0336 0.0267 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0001 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + C H1 H2 H5 + alpha beta alpha beta alpha beta alpha beta + 1s 1.0058 1.0052 0.6002 0.6441 0.6002 0.6441 0.6002 0.6441 + 2s 0.7858 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.6339 0.6019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.1594 -0.1640 -0.1634 -0.1610 -0.1634 -0.1610 -0.1634 -0.1610 + *px -0.1265 -0.1332 0.0095 0.0088 0.0044 0.0044 0.0044 0.0044 + *pz 0.0662 0.0000 0.0059 0.0000 0.0059 0.0000 0.0059 0.0000 + *py -0.1265 -0.1332 0.0027 0.0029 0.0078 0.0073 0.0078 0.0073 + *d2+ 0.0039 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d0 -0.0017 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d2- 0.0039 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 3.6351 2.5158 0.4550 0.4947 0.4550 0.4947 0.4550 0.4947 + Total 6.1509 0.9497 0.9497 0.9497 + + Charge -0.1509 0.0503 0.0503 0.0503 + + Total electronic charge= 9.000000 + + Total charge= 0.000000 + + + Molecular orbitals: + ------------------- + + Title: Natural orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -10.1887 -0.4109 -0.4109 -0.6637 -0.1417 0.4762 0.3513 0.3514 1.2698 0.3306 + Occ. No. 2.0000 1.9997 1.9997 1.9987 1.0000 0.0013 0.0003 0.0003 0.0000 0.0000 + + 1 C 1s -1.0057 0.0000 0.0000 0.0073 0.0000 -0.0988 0.0000 0.0000 0.9472 -0.1335 + 2 C 2s -0.0176 0.0000 0.0000 -0.7800 0.0000 -1.0026 0.0000 0.0000 4.0816 -0.8997 + 3 C *s 0.0239 0.0000 0.0000 0.1684 0.0000 -0.1169 0.0000 0.0000 -5.6958 -0.5852 + 4 C 2px 0.0000 -0.3934 -0.5311 0.0000 -0.0009 0.0000 -0.8081 -0.9437 0.0000 0.0000 + 5 C *px 0.0000 0.0920 0.1242 0.0000 -0.0001 0.0000 -0.2121 -0.2477 0.0000 0.0000 + 6 C 2py 0.0000 0.5311 -0.3934 0.0000 0.0004 0.0000 -0.9437 0.8082 -0.0001 0.0000 + 7 C *py 0.0000 -0.1242 0.0920 0.0000 0.0000 0.0000 -0.2477 0.2120 0.0001 0.0000 + 8 C 2pz 0.0000 -0.0006 -0.0003 0.0000 0.9175 0.0000 -0.0004 -0.0013 0.0000 0.0000 + 9 C *pz 0.0000 0.0001 0.0001 0.0000 0.0778 0.0000 -0.0001 -0.0003 0.0000 0.0000 + 10 C *d2- 0.0000 -0.0136 0.0101 0.0000 0.0000 0.0000 0.0583 -0.0499 0.0000 0.0000 + 11 C *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0002 0.0003 + 12 C *d0 0.0021 0.0000 0.0000 -0.0012 0.0000 -0.5476 0.0000 0.0000 0.2105 0.4283 + 13 C *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0001 0.0000 -0.0004 -0.0007 + 14 C *d2+ 0.0000 -0.0101 -0.0136 0.0000 0.0000 0.0000 -0.0499 -0.0583 0.0000 0.0000 + 15 H1 1s 0.0101 -0.3786 -0.5110 -0.3441 0.0000 0.5180 0.8183 0.9555 0.2565 -0.3694 + 16 H1 *s -0.0067 0.0950 0.1283 0.1378 0.0000 0.0206 0.2259 0.2638 0.5950 1.0397 + 17 H1 *px -0.0027 0.0085 0.0115 0.0266 0.0000 0.0197 -0.0173 -0.0202 0.3673 -0.1286 + 18 H1 *py 0.0000 0.0120 -0.0089 0.0000 0.0000 0.0000 0.0374 -0.0321 0.0000 0.0000 + 19 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 0.0004 -0.0001 + 20 H2 1s 0.0101 -0.2533 0.5833 -0.3441 0.0000 0.5180 -1.2366 0.2309 0.2564 -0.3694 + 21 H2 *s -0.0067 0.0636 -0.1464 0.1378 0.0000 0.0207 -0.3414 0.0637 0.5950 1.0396 + 22 H2 *px 0.0014 -0.0147 0.0014 -0.0133 0.0000 -0.0099 -0.0052 0.0444 -0.1836 0.0643 + 23 H2 *py 0.0024 0.0019 0.0144 -0.0231 0.0000 -0.0171 -0.0272 -0.0200 -0.3181 0.1114 + 24 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 + 25 H5 1s 0.0101 0.6318 -0.0724 -0.3441 0.0000 0.5180 0.4183 -1.1864 0.2565 -0.3694 + 26 H5 *s -0.0067 -0.1586 0.0182 0.1378 0.0000 0.0206 0.1155 -0.3275 0.5950 1.0397 + 27 H5 *px 0.0014 0.0056 -0.0137 -0.0133 0.0000 -0.0099 0.0447 0.0017 -0.1836 0.0643 + 28 H5 *py -0.0024 -0.0132 -0.0060 0.0231 0.0000 0.0171 0.0156 0.0299 0.3181 -0.1114 + 29 H5 *pz 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 -0.0003 0.0001 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.4745 0.4933 0.5918 0.6111 0.5078 1.1710 1.5619 0.9806 1.5301 0.9806 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3094 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.0000 0.0000 0.0000 0.0000 0.0000 -1.7207 0.0000 0.0000 0.0000 0.0000 + 3 C *s 0.0000 -0.0001 -0.0001 0.0000 -0.0001 2.0674 0.0000 0.0000 0.0000 0.0000 + 4 C 2px -0.1129 0.2378 0.9129 0.9563 -0.0014 0.0000 0.3528 0.0000 0.3500 0.0000 + 5 C *px 0.1291 -0.5672 -1.7086 -1.8456 0.0017 0.0000 1.2672 0.0002 1.4620 0.0001 + 6 C 2py -0.2970 0.6167 0.7410 -0.8966 0.0006 0.0000 0.3756 0.0000 -0.2705 0.0000 + 7 C *py 0.4430 -1.1047 -1.4825 1.7382 -0.0008 0.0000 1.4550 -0.0001 -1.3038 0.0000 + 8 C 2pz 0.0000 0.0000 0.0006 0.0013 1.4842 0.0000 0.0002 0.0000 0.0005 0.0000 + 9 C *pz -0.0001 -0.0001 -0.0010 -0.0026 -1.7776 0.0000 0.0006 0.0000 0.0020 0.0000 + 10 C *d2- 0.0181 -0.0844 -0.1339 0.1530 0.0000 0.0000 -0.8106 -0.0006 0.6935 0.0000 + 11 C *d1- 0.0000 -0.0001 -0.0001 0.0002 0.0000 0.0006 -0.0005 0.5745 0.0010 0.2953 + 12 C *d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.7769 0.0000 -0.0009 0.0000 0.0008 + 13 C *d1+ 0.0000 0.0001 0.0002 0.0001 0.0000 -0.0013 0.0010 -0.2953 0.0005 0.5745 + 14 C *d2+ 0.0061 0.0695 0.1344 0.1574 0.0000 0.0000 0.7201 0.0001 0.8013 -0.0006 + 15 H1 1s 0.9737 1.1371 -0.7276 -0.1439 0.0000 1.1581 -1.1892 -0.0001 -1.3175 -0.0001 + 16 H1 *s -1.4066 -1.2563 1.9202 1.1913 0.0000 -1.1450 -0.3537 -0.0001 -0.4112 0.0000 + 17 H1 *px -0.0065 -0.0008 0.0197 0.0180 0.0000 0.0902 0.4152 0.0002 0.4365 -0.0003 + 18 H1 *py 0.0320 -0.0710 -0.0875 0.1058 0.0000 0.0000 -0.3277 -0.0001 0.2984 0.0001 + 19 H1 *pz 0.0000 0.0000 0.0001 0.0000 0.0336 0.0001 0.0006 -0.1822 0.0003 0.3543 + 20 H2 1s -1.6612 0.2136 0.0093 0.0745 0.0000 1.1581 1.7462 0.0000 -0.3239 0.0001 + 21 H2 *s 2.5172 -0.9546 -1.1671 0.2083 0.0000 -1.1450 0.5392 0.0000 -0.1146 0.0000 + 22 H2 *px -0.0135 0.0148 -0.0311 -0.1326 0.0000 -0.0451 0.2289 0.0002 -0.4245 0.0003 + 23 H2 *py -0.0095 0.0086 0.0400 0.0697 0.0000 -0.0781 0.5640 -0.0001 0.1391 -0.0001 + 24 H2 *pz 0.0000 0.0000 -0.0001 -0.0002 0.0336 0.0000 -0.0001 -0.2158 -0.0004 -0.3349 + 25 H5 1s 0.6874 -1.3506 0.7183 0.0693 0.0000 1.1581 -0.5569 0.0001 1.6414 0.0000 + 26 H5 *s -1.1106 2.2110 -0.7531 -1.3996 0.0000 -1.1451 -0.1855 0.0001 0.5258 0.0000 + 27 H5 *px 0.0259 -0.0619 -0.1161 -0.0260 0.0000 -0.0451 -0.4501 -0.0004 0.1440 0.0000 + 28 H5 *py 0.0052 -0.0177 -0.0676 -0.0427 0.0000 0.0781 -0.0432 0.0001 -0.5268 0.0000 + 29 H5 *pz 0.0000 0.0000 -0.0001 0.0000 0.0336 -0.0001 -0.0004 0.3979 0.0003 -0.0194 + + Orbital 21 22 23 24 25 26 27 28 29 + Energy 2.1694 1.3547 2.1108 2.0724 1.6015 1.8535 1.8535 2.2044 2.1969 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 0.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 C 2s 0.7229 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 C *s 3.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 C 2px 0.0000 0.0000 -0.5849 -1.6433 0.0000 0.0002 -0.0002 0.2422 0.1072 + 5 C *px 0.0000 0.0000 0.1688 0.6290 -0.0003 0.0000 0.0001 -0.2939 -0.1457 + 6 C 2py 0.0000 0.0000 1.6637 -0.5648 0.0004 0.0001 0.0001 0.1207 -0.1988 + 7 C *py 0.0000 0.0000 -0.5763 0.2331 0.0001 0.0000 0.0001 -0.1519 0.2769 + 8 C 2pz 0.0000 0.0000 -0.0013 -0.0013 0.3821 0.0000 0.0000 0.0003 0.0002 + 9 C *pz 0.0000 0.0000 0.0004 0.0006 0.2674 0.0000 0.0000 -0.0002 -0.0003 + 10 C *d2- 0.0000 0.0000 -0.5653 0.1611 0.0000 -0.0001 -0.0007 -0.6425 1.2206 + 11 C *d1- -0.0007 0.0000 -0.0007 0.0000 0.0000 0.5983 0.8157 0.0002 0.0012 + 12 C *d0 -0.9408 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0016 0.0000 0.0000 + 13 C *d1+ 0.0016 0.0000 0.0000 -0.0005 0.0000 0.8157 -0.5983 0.0013 0.0001 + 14 C *d2+ 0.0000 0.0000 -0.2148 -0.4996 -0.0002 -0.0008 -0.0001 1.2341 0.6387 + 15 H1 1s -1.6499 0.0000 0.3872 0.9482 0.0000 -0.0003 0.0004 -1.0757 -0.5508 + 16 H1 *s 0.0714 0.0000 -0.0005 -0.0185 -0.0002 0.0001 -0.0002 0.8433 0.4401 + 17 H1 *px 0.9372 0.0000 -0.4352 -1.2062 0.0009 0.0008 -0.0007 0.1372 0.0575 + 18 H1 *py 0.0000 -0.5939 0.2676 -0.0910 -0.0003 -0.0004 -0.0001 0.4505 -0.8569 + 19 H1 *pz 0.0009 0.0003 -0.0005 -0.0014 -0.6674 -0.7262 0.5327 0.0000 0.0004 + 20 H2 1s -1.6499 0.0000 0.6988 -0.7435 0.0000 0.0002 -0.0004 1.0211 -0.6343 + 21 H2 *s 0.0714 0.0000 -0.0200 0.0167 0.0001 0.0000 0.0003 -0.8032 0.5096 + 22 H2 *px -0.4686 -0.5143 0.2419 -0.6347 0.0007 -0.0006 -0.0004 0.5164 0.6758 + 23 H2 *py -0.8117 0.2970 0.8365 -0.7427 0.0000 0.0004 0.0002 -0.1516 -0.4623 + 24 H2 *pz -0.0001 -0.0006 -0.0002 -0.0004 -0.6674 0.8244 0.3626 0.0005 0.0006 + 25 H5 1s -1.6500 0.0000 -1.0862 -0.2046 0.0000 0.0002 0.0000 0.0546 1.1851 + 26 H5 *s 0.0714 0.0000 0.0206 0.0018 0.0000 -0.0002 -0.0001 -0.0401 -0.9496 + 27 H5 *px -0.4686 0.5143 -0.5895 -0.3560 0.0005 0.0001 0.0005 0.8482 0.0250 + 28 H5 *py 0.8116 0.2969 1.1386 0.0781 -0.0004 0.0000 -0.0005 0.4779 -0.1241 + 29 H5 *pz -0.0008 0.0004 -0.0010 -0.0005 -0.6675 -0.0982 -0.8952 0.0002 0.0002 + + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0020 0.0000 1.4825 + XX= -7.1220 XY= 0.0000 XZ= 0.0015 YY= -7.1220 + YZ= -0.0007 ZZ= -8.7010 + In traceless form (Debye*Ang) + XX= 0.7894 XY= 0.0000 XZ= 0.0023 YY= 0.7895 + YZ= -0.0010 ZZ= -1.5789 +--- Stop Module: last_energy at Fri Oct 7 14:29:51 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:29:52 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:29:52 2016 /rc=0 --- diff --git a/test/examples/test023.input.out b/test/examples/test023.input.out new file mode 100644 index 0000000000000000000000000000000000000000..47bf380226bd90c0987f537a8ac127867920ef4c --- /dev/null +++ b/test/examples/test023.input.out @@ -0,0 +1,1478 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test023.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test023.input.18775 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:29:52 2016 + +++ --------- Input file --------- + + >>>>> do while <<<<< + &Seward &End + Symmetry + Y + Basis set + C.cc-pvDZ.... + C -0.723527 0.000000 -0.619435 + End of basis + Basis set + O.cc-pvDZ.... + O1 -0.588938 0.000000 1.727332 + O2 1.424047 0.000000 -1.575112 + End of basis + Basis set + H.cc-pvDZ.... + H1 -2.475589 0.000000 -1.686858 + H2 1.657674 0.000000 0.832076 + End of basis + &SCF &End + &Alaska &End + &Slapaf &End + Constaint + r + bond O1 H2 + Value + r + 1.3 Angstrom + End of Constraints + FindTS + >>>>>> ENDDO <<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:29:52 2016 +--- Start Module: seward at Fri Oct 7 14:29:52 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:29:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + + + Character Table for Cs + + E s(xz) + a' 1 1 x, z, xz, Ry + a" 1 -1 y, xy, Rz, yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:O.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C -0.723527 0.000000 -0.619435 -0.382874 0.000000 -0.327791 + 2 O1 -0.588938 0.000000 1.727332 -0.311653 0.000000 0.914065 + 3 O2 1.424047 0.000000 -1.575112 0.753573 0.000000 -0.833513 + 4 H1 -2.475589 0.000000 -1.686858 -1.310025 0.000000 -0.892647 + 5 H2 1.657674 0.000000 0.832076 0.877203 0.000000 0.440316 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 2.350623 0.000000 + 3 O2 2.350615 3.867589 0.000000 + 4 H1 2.051612 3.900788 3.901237 0.000000 + 5 H2 2.788728 2.418419 2.418499 4.840340 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 1.243896 0.000000 + 3 O2 1.243892 2.046640 0.000000 + 4 H1 1.085666 2.064208 2.064446 0.000000 + 5 H2 1.475731 1.279772 1.279814 2.561398 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 3 O2 110.71 + 2 O1 1 C 4 H1 124.63 + 2 O1 1 C 5 H2 55.35 + 3 O2 1 C 4 H1 124.66 + 3 O2 1 C 5 H2 55.35 + 4 H1 1 C 5 H2 179.99 + 1 C 2 O1 5 H2 71.56 + 1 C 3 O2 5 H2 71.55 + 1 C 5 H2 2 O1 53.09 + 1 C 5 H2 3 O2 53.09 + 2 O1 5 H2 3 O2 106.18 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 O2 1 C 2 O1 5 H2 110.71 71.56 0.00 + 4 H1 1 C 2 O1 5 H2 124.63 71.56 -180.00 + 2 O1 1 C 3 O2 5 H2 110.71 71.55 0.00 + 4 H1 1 C 3 O2 5 H2 124.66 71.55 -180.00 + 2 O1 1 C 5 H2 3 O2 55.35 53.09 -180.00 + 1 C 2 O1 5 H2 3 O2 71.56 106.18 0.00 + 1 C 3 O2 5 H2 2 O1 71.55 106.18 0.00 + 2 O1 5 H2 1 C 3 O2 53.09 55.35 -180.00 + 2 O1 5 H2 1 C 4 H1 53.09 179.99 0.00 + 3 O2 5 H2 1 C 4 H1 53.09 179.99 -180.00 + + + Nuclear Potential Energy 73.38800639 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 38 14 + +--- Stop Module: seward at Fri Oct 7 14:29:54 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:29:54 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:29:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:29:53 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.38287 0.00000 -0.32779 + 2 O1 -0.31165 0.00000 0.91406 + 3 O2 0.75357 0.00000 -0.83351 + 4 H1 -1.31003 0.00000 -0.89265 + 5 H2 0.87720 0.00000 0.44032 + -------------------------------------------- + Nuclear repulsion energy = 73.388006 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 10 2 + Secondary orbitals 28 12 + Deleted orbitals 0 0 + Total number of orbitals 38 14 + Number of basis functions 38 14 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -188.03349037 -402.16911242 140.74761567 0.00E+00 0.41E+00* 0.23E+00* 0.69E+01 0.92E+02 NoneDa 1. + 2 -188.53794437 -404.12689867 142.20094791 -0.50E+00* 0.35E+00* 0.18E+00* 0.47E+01 0.29E+01 Damp 1. + 3 -188.64775948 -404.90181045 142.86604458 -0.11E+00* 0.11E+00* 0.85E-01* 0.14E+01 0.30E+01 Damp 1. + 4 -188.69434873 -403.86325435 141.78089923 -0.47E-01* 0.80E-01* 0.85E-01* 0.36E+00 0.18E+01 QNRc2D 1. + 5 -188.70440531 -404.31372045 142.22130875 -0.10E-01* 0.60E-02* 0.30E-02* 0.71E-01 0.28E+00 QNRc2D 1. + 6 -188.70451163 -404.30879702 142.21627900 -0.11E-03* 0.47E-02* 0.15E-02* 0.18E-01 0.18E-01 QNRc2D 1. + 7 -188.70453655 -404.31389358 142.22135065 -0.25E-04* 0.48E-03* 0.14E-03 0.56E-02 0.47E-02 QNRc2D 1. + 8 -188.70453697 -404.31065944 142.21811608 -0.42E-06* 0.11E-03* 0.72E-04 0.15E-02 0.28E-02 QNRc2D 1. + 9 -188.70453701 -404.31213098 142.21958758 -0.35E-07* 0.17E-04 0.73E-05 0.39E-03 0.36E-03 QNRc2D 1. + 10 -188.70453701 -404.31198094 142.21943755 -0.73E-09 0.49E-05 0.18E-05 0.71E-04 0.88E-04 QNRc2D 1. + + Convergence after 10 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -188.7045370060 + One-electron energy -404.3119809403 + Two-electron energy 142.2194375461 + Nuclear repulsion energy 73.3880063881 + Kinetic energy (interpolated) 188.7295439225 + Virial theorem 0.9998674987 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000018449 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.5862 -20.5861 -11.4101 -1.5263 -1.3473 -0.8750 -0.7555 -0.6682 -0.5811 -0.4752 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0000 -0.0004 1.0010 0.0134 0.0000 0.0006 -0.0159 0.0000 -0.0069 0.0000 + 2 C 2s 0.0000 -0.0010 0.0068 -0.4894 0.0000 0.6305 -0.3258 -0.0001 -0.0210 0.0000 + 3 C *s 0.0001 -0.0028 -0.0030 0.2174 0.0000 -0.1602 0.1627 0.0000 -0.0055 0.0000 + 4 C 2px 0.0000 -0.0001 0.0011 -0.1797 0.1908 -0.2889 -0.3029 -0.3000 -0.3861 -0.0385 + 5 C *px -0.0007 -0.0017 0.0012 0.0883 -0.0737 0.0881 0.1256 0.1245 0.0620 0.0602 + 6 C 2pz 0.0001 -0.0001 0.0007 -0.1095 -0.3131 -0.1761 -0.1846 0.4922 -0.2354 0.0632 + 7 C *pz 0.0013 -0.0010 0.0007 0.0538 0.1209 0.0537 0.0765 -0.2042 0.0378 -0.0988 + 8 C *d0 -0.0007 0.0001 0.0005 -0.0151 -0.0431 0.0076 0.0068 0.0251 -0.0333 0.0398 + 9 C *d1+ -0.0004 -0.0002 0.0004 0.0118 -0.0257 -0.0112 -0.0260 0.0150 0.0624 0.0237 + 10 C *d2+ 0.0004 0.0001 0.0013 -0.0141 0.0249 0.0017 -0.0151 -0.0145 0.0068 -0.0230 + 11 O1 1s 0.7246 -0.6904 0.0000 0.0071 0.0091 -0.0002 -0.0013 0.0007 -0.0019 -0.0050 + 12 O1 2s 0.0027 -0.0026 0.0010 -0.5237 -0.6231 -0.1764 0.3374 -0.2137 -0.0647 -0.0182 + 13 O1 *s -0.0033 0.0044 -0.0023 0.0496 0.0336 -0.0261 0.0801 -0.0942 0.0291 0.0407 + 14 O1 2px 0.0003 -0.0003 0.0000 -0.0383 0.0119 -0.2196 -0.2615 -0.1982 0.4024 0.6279 + 15 O1 *px 0.0000 0.0007 -0.0003 0.0071 -0.0060 0.0237 0.0074 -0.0073 0.0056 0.0384 + 16 O1 2pz -0.0019 0.0015 -0.0005 0.1536 0.1062 -0.1563 0.4144 -0.5040 0.2175 -0.2744 + 17 O1 *pz 0.0020 -0.0021 0.0014 -0.0390 -0.0299 0.0092 -0.0266 0.0216 -0.0279 -0.0127 + 18 O1 *d0 0.0001 0.0000 0.0000 -0.0118 -0.0076 0.0101 -0.0137 0.0199 -0.0139 0.0050 + 19 O1 *d1+ -0.0001 0.0000 0.0001 0.0025 -0.0016 0.0092 0.0096 0.0078 -0.0043 -0.0164 + 20 O1 *d2+ -0.0001 0.0000 0.0000 -0.0009 -0.0019 -0.0039 -0.0011 -0.0016 0.0082 0.0043 + 21 O2 1s -0.6903 -0.7246 0.0000 0.0071 -0.0091 -0.0002 -0.0013 -0.0007 -0.0019 0.0050 + 22 O2 2s -0.0025 -0.0027 0.0010 -0.5237 0.6231 -0.1763 0.3374 0.2137 -0.0647 0.0182 + 23 O2 *s 0.0031 0.0045 -0.0023 0.0496 -0.0336 -0.0261 0.0801 0.0942 0.0290 -0.0407 + 24 O2 2px 0.0015 0.0013 -0.0004 0.1190 -0.0999 -0.2395 0.2485 0.5389 0.3775 -0.0438 + 25 O2 *px -0.0017 -0.0017 0.0011 -0.0314 0.0294 0.0190 -0.0203 -0.0158 -0.0222 -0.0063 + 26 O2 2pz -0.0011 -0.0010 0.0002 -0.1044 0.0381 -0.1236 -0.4223 -0.0547 0.2580 -0.6839 + 27 O2 *pz 0.0008 0.0016 -0.0009 0.0242 -0.0084 0.0168 0.0188 0.0164 0.0177 -0.0399 + 28 O2 *d0 0.0000 0.0000 -0.0001 -0.0002 -0.0012 -0.0110 -0.0050 0.0103 0.0112 -0.0136 + 29 O2 *d1+ 0.0001 0.0000 0.0000 0.0094 -0.0037 -0.0033 0.0148 0.0102 0.0106 0.0113 + 30 O2 *d2+ 0.0000 0.0000 0.0000 -0.0075 0.0070 0.0083 -0.0062 -0.0158 -0.0063 0.0007 + 31 H1 1s 0.0000 0.0002 -0.0010 -0.0592 0.0000 0.5273 0.1120 0.0001 0.5058 0.0000 + 32 H1 *s 0.0000 -0.0006 0.0023 0.0387 0.0000 -0.2180 -0.0201 0.0000 -0.1563 0.0000 + 33 H1 *px 0.0002 0.0001 -0.0005 -0.0090 0.0044 0.0287 0.0072 -0.0062 0.0129 -0.0042 + 34 H1 *pz -0.0004 0.0001 -0.0003 -0.0055 -0.0072 0.0175 0.0044 0.0101 0.0078 0.0069 + 35 H2 1s 0.0000 -0.0014 -0.0001 -0.1618 0.0000 -0.2473 -0.2173 0.0001 0.4152 0.0000 + 36 H2 *s 0.0000 0.0007 -0.0003 0.0826 0.0000 0.0805 0.1365 0.0000 -0.0417 0.0000 + 37 H2 *px -0.0001 0.0001 0.0005 0.0162 0.0095 0.0121 0.0198 0.0115 -0.0102 -0.0249 + 38 H2 *pz 0.0001 0.0001 0.0003 0.0099 -0.0155 0.0073 0.0121 -0.0189 -0.0062 0.0409 + + Orbital 11 12 13 14 15 + Energy 0.1832 0.2207 0.3748 0.4426 0.6043 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.0236 -0.0213 0.0000 -0.1399 0.1931 + 2 C 2s 0.1730 0.1649 0.0000 -0.1905 0.8215 + 3 C *s 0.7900 1.1766 0.0004 2.7953 -1.7135 + 4 C 2px -0.2677 -0.1721 0.1184 0.1045 0.3850 + 5 C *px -0.8812 -0.1899 0.9382 1.7779 -1.2031 + 6 C 2pz -0.1632 -0.1049 -0.1942 0.0637 0.2347 + 7 C *pz -0.5369 -0.1156 -1.5386 1.0841 -0.7333 + 8 C *d0 -0.0071 -0.0066 -0.0202 0.0006 -0.0251 + 9 C *d1+ -0.0011 0.0354 -0.0121 -0.0370 -0.0337 + 10 C *d2+ -0.0135 0.0251 0.0117 -0.0371 -0.0782 + 11 O1 1s -0.0028 -0.0083 -0.0472 0.0626 0.0226 + 12 O1 2s -0.1190 0.1073 0.0752 -0.0353 0.1784 + 13 O1 *s -0.0121 0.2298 1.0770 -1.4228 0.1540 + 14 O1 2px -0.1258 0.2841 -0.2003 0.1198 0.2772 + 15 O1 *px -0.0302 0.2381 -0.2229 -0.1179 -0.0101 + 16 O1 2pz 0.0213 0.1017 -0.1041 0.1974 -0.0902 + 17 O1 *pz -0.0445 0.0728 -0.3284 0.6292 -0.0649 + 18 O1 *d0 -0.0017 0.0040 0.0183 -0.0142 0.0362 + 19 O1 *d1+ 0.0088 -0.0034 -0.0035 0.0017 0.0176 + 20 O1 *d2+ 0.0019 -0.0034 -0.0039 -0.0228 -0.0342 + 21 O2 1s -0.0028 -0.0083 0.0472 0.0626 0.0226 + 22 O2 2s -0.1190 0.1073 -0.0752 -0.0353 0.1784 + 23 O2 *s -0.0120 0.2299 -1.0774 -1.4224 0.1540 + 24 O2 2px -0.0386 0.2205 0.1844 0.2303 0.0468 + 25 O2 *px -0.0534 0.1738 0.3941 0.5050 -0.0623 + 26 O2 2pz -0.1215 0.2059 0.1304 0.0159 0.2877 + 27 O2 *pz -0.0064 0.1783 0.0476 -0.3931 0.0207 + 28 O2 *d0 -0.0046 -0.0006 0.0035 -0.0142 -0.0425 + 29 O2 *d1+ 0.0071 -0.0062 0.0165 0.0017 -0.0293 + 30 O2 *d2+ 0.0035 -0.0007 -0.0087 -0.0228 0.0113 + 31 H1 1s -0.1462 0.1742 -0.0004 -0.5506 0.0727 + 32 H1 *s -1.9429 -1.3082 0.0007 1.1322 -0.3751 + 33 H1 *px -0.0117 -0.0186 0.0215 0.0180 0.0040 + 34 H1 *pz -0.0071 -0.0114 -0.0352 0.0109 0.0024 + 35 H2 1s 0.1938 -0.3146 -0.0001 -0.5010 -1.8742 + 36 H2 *s 1.0357 -1.0687 -0.0002 -0.5144 2.5925 + 37 H2 *px -0.0006 0.0117 0.0119 -0.0144 -0.0923 + 38 H2 *pz -0.0004 0.0072 -0.0195 -0.0088 -0.0562 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 2 3 4 + Energy -0.6495 -0.4761 0.1606 0.6332 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C 2py -0.4810 0.0000 0.7231 1.5027 + 2 C *py 0.0632 0.0000 0.4290 -1.8687 + 3 C *d2- -0.0389 -0.0363 -0.0252 0.0472 + 4 C *d1- -0.0237 0.0595 -0.0154 0.0288 + 5 O1 2py -0.5150 0.6535 -0.4037 0.0207 + 6 O1 *py 0.0028 0.0590 -0.2246 0.1153 + 7 O1 *d2- -0.0025 0.0030 -0.0061 0.0003 + 8 O1 *d1- 0.0222 -0.0175 -0.0096 -0.0345 + 9 O2 2py -0.5150 -0.6535 -0.4037 0.0207 + 10 O2 *py 0.0028 -0.0590 -0.2246 0.1153 + 11 O2 *d2- 0.0186 0.0142 -0.0114 -0.0306 + 12 O2 *d1- -0.0124 -0.0107 -0.0010 0.0161 + 13 H1 *py -0.0114 0.0000 0.0373 0.0326 + 14 H2 *py -0.0207 0.0000 -0.0172 0.0063 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C O1 O2 H1 H2 + 1s 2.0021 2.0016 2.0016 1.2800 0.7704 + 2s 1.4629 1.8164 1.8164 0.0000 0.0000 + 2px 1.1189 1.6061 1.3984 0.0000 0.0000 + 2pz 1.0319 1.4337 1.6414 0.0000 0.0000 + 2py 0.6974 1.5784 1.5784 0.0000 0.0000 + *s -0.4639 -0.0338 -0.0338 -0.4014 -0.1692 + *px -0.2628 0.0166 -0.0760 0.0197 0.0332 + *pz -0.2056 -0.0834 0.0092 0.0094 0.0516 + *py -0.0872 0.0615 0.0615 0.0029 0.0099 + *d2+ 0.0233 0.0010 0.0052 0.0000 0.0000 + *d1+ 0.0896 0.0036 0.0058 0.0000 0.0000 + *d0 0.0649 0.0107 0.0043 0.0000 0.0000 + *d1- 0.0531 0.0053 0.0014 0.0000 0.0000 + *d2- 0.0336 0.0000 0.0039 0.0000 0.0000 + Total 5.5582 8.4176 8.4176 0.9106 0.6959 + + N-E 0.4418 -0.4176 -0.4176 0.0894 0.3041 + + Total electronic charge= 24.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -1.2064 Y= 0.0000 Z= -0.7351 Total= 1.4127 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0443 0.0000 -0.0674 + XX= -15.5487 XY= 0.0000 XZ= 4.3854 YY= -16.5525 + YZ= 0.0000 ZZ= -20.0711 + In traceless form (Debye*Ang) + XX= 2.7631 XY= 0.0000 XZ= 6.5780 YY= 1.2574 + YZ= 0.0000 ZZ= -4.0205 +--- Stop Module: scf at Fri Oct 7 14:29:56 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:29:57 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:29:57 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a' + Basis function(s) of irrep: x, z, xz, Ry + + Basis Label Type Center Phase + 1 C x 1 1 + 2 C z 1 1 + 3 O1 x 2 1 + 4 O1 z 2 1 + 5 O2 x 3 1 + 6 O2 z 3 1 + 7 H1 x 4 1 + 8 H1 z 4 1 + 9 H2 x 5 1 + 10 H2 z 5 1 + + Irreducible representation : a" + Basis function(s) of irrep: y, xy, Rz, yz, Rx, I + + Basis Label Type Center Phase + 11 C y 1 1 + 12 O1 y 2 1 + 13 O2 y 3 1 + 14 H1 y 4 1 + 15 H2 y 5 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 9645774. entities were prescreened and 8336215. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a' + + C x -0.8379314E-05 + C z -0.3284200E-04 + O1 x -0.3521797E-04 + O1 z 0.1226132E-04 + O2 x 0.2937171E-04 + O2 z -0.2398471E-05 + H1 x -0.2049070E-04 + H1 z 0.2147699E-04 + H2 x 0.3471628E-04 + H2 z 0.1502164E-05 + +--- Stop Module: alaska at Fri Oct 7 14:29:58 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:29:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:29:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + -Constrained optimization. + -The optimization will home in on a transition state if: + a) Negative curvature is encountered, and + b) the norm of the gradient is below: 0.2000 + TS-search by RS-I-RFO. + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Murtagh-Sargent-Powell + Max number of points in Hessian update: 20 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 5 + Angles : 6 + Torsions : 6 + Out-of-plane angles : 1 + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +R = BOND O1 H2 +VALUE +R = 1.3 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + R : Bond Length= 1.279772 / Angstrom 2.418419 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.418419 2.456644 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + R -0.000034 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.70453701 0.00000000 0.006773-0.004998 dEdx003 0.025323 nrc005 -188.70456518 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1248E-01 0.1200E-02 No + 0.2560E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2175E-01 0.1800E-02 No + 0.4998E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.726008 0.000000 -0.616955 + O1 -0.605308 0.000000 1.731024 + O2 1.422074 0.000000 -1.573145 + H1 -2.475643 0.000000 -1.688912 + H2 1.678552 0.000000 0.825991 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.384187 0.000000 -0.326478 + O1 -0.320315 0.000000 0.916019 + O2 0.752529 0.000000 -0.832473 + H1 -1.310054 0.000000 -0.893734 + H2 0.888251 0.000000 0.437096 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 2.351079 0.000000 + 3 O2 2.351288 3.876573 0.000000 + 4 H1 2.051905 3.897963 3.899436 0.000000 + 5 H2 2.804282 2.456644 2.412807 4.856137 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 1.244137 0.000000 + 3 O2 1.244248 2.051394 0.000000 + 4 H1 1.085821 2.062713 2.063492 0.000000 + 5 H2 1.483962 1.300000 1.276802 2.569757 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 3 O2 111.05 + 2 O1 1 C 4 H1 124.44 + 2 O1 1 C 5 H2 56.09 + 3 O2 1 C 4 H1 124.51 + 3 O2 1 C 5 H2 54.96 + 4 H1 1 C 5 H2 179.47 + 1 C 2 O1 5 H2 71.33 + 1 C 3 O2 5 H2 72.11 + 1 C 5 H2 2 O1 52.58 + 1 C 5 H2 3 O2 52.93 + 2 O1 5 H2 3 O2 105.52 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 O2 1 C 2 O1 5 H2 111.05 71.33 0.00 + 4 H1 1 C 2 O1 5 H2 124.44 71.33 -180.00 + 2 O1 1 C 3 O2 5 H2 111.05 72.11 0.00 + 4 H1 1 C 3 O2 5 H2 124.51 72.11 -180.00 + 2 O1 1 C 5 H2 3 O2 56.09 52.93 -180.00 + 1 C 2 O1 5 H2 3 O2 71.33 105.52 0.00 + 1 C 3 O2 5 H2 2 O1 72.11 105.52 0.00 + 2 O1 5 H2 1 C 3 O2 52.58 54.96 -180.00 + 2 O1 5 H2 1 C 4 H1 52.58 179.47 -180.00 + 3 O2 5 H2 1 C 4 H1 52.93 179.47 0.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0107 + +--- Stop Module: slapaf at Fri Oct 7 14:29:59 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:29:59 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 14:29:59 2016 +*** +--- Start Module: seward at Fri Oct 7 14:29:59 2016 +--- Stop Module: seward at Fri Oct 7 14:30:00 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:30:01 2016 +--- Stop Module: scf at Fri Oct 7 14:30:02 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:30:03 2016 +--- Stop Module: alaska at Fri Oct 7 14:30:04 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:30:05 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.70453701 0.00000000 0.006773-0.004998 dEdx003 0.025323 nrc005 -188.70456518 RS-RFO None 0 + 2 -188.70456178 -0.00002477 0.011535-0.004626 nrc005 0.024138 nrc005 -188.70469147 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1241E-01 0.1200E-02 No + 0.4360E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2163E-01 0.1800E-02 No + 0.4626E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.723567 0.000000 -0.619339 + O1 -0.589000 0.000000 1.727397 + O2 1.423987 0.000000 -1.575054 + H1 -2.475511 0.000000 -1.686940 + H2 1.657757 0.000000 0.831940 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.382895 0.000000 -0.327740 + O1 -0.311685 0.000000 0.914099 + O2 0.753541 0.000000 -0.833483 + H1 -1.309984 0.000000 -0.892690 + H2 0.877247 0.000000 0.440244 + +--- Stop Module: slapaf at Fri Oct 7 14:30:05 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:30:05 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:30:05 2016 +*** +--- Start Module: seward at Fri Oct 7 14:30:06 2016 +--- Stop Module: seward at Fri Oct 7 14:30:07 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:30:07 2016 +--- Stop Module: scf at Fri Oct 7 14:30:08 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:30:09 2016 +--- Stop Module: alaska at Fri Oct 7 14:30:10 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:30:11 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.70453701 0.00000000 0.006773-0.004998 dEdx003 0.025323 nrc005 -188.70456518 RS-RFO None 0 + 2 -188.70456178 -0.00002477 0.011535-0.004626 nrc005 0.024138 nrc005 -188.70469147 RSIRFO MSP 1 + 3 -188.70453701 0.00002476 0.000085-0.000035 nrc006 0.000233 nrc005 -188.70453702 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.9644E-04 0.1200E-02 Yes + 0.3214E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1613E-03 0.1800E-02 Yes + 0.3497E-04 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 3 iterations to a Transition State Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C -0.723555 0.000000 -0.619331 + O1 -0.588866 0.000000 1.727399 + O2 1.423968 0.000000 -1.575080 + H1 -2.475480 0.000000 -1.686962 + H2 1.657600 0.000000 0.831977 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.382889 0.000000 -0.327736 + O1 -0.311615 0.000000 0.914100 + O2 0.753531 0.000000 -0.833497 + H1 -1.309968 0.000000 -0.892702 + H2 0.877164 0.000000 0.440263 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 2.350592 0.000000 + 3 O2 2.350598 3.867540 0.000000 + 4 H1 2.051603 3.900919 3.901052 0.000000 + 5 H2 2.788583 2.418345 2.418369 4.840186 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 1.243880 0.000000 + 3 O2 1.243883 2.046614 0.000000 + 4 H1 1.085662 2.064277 2.064348 0.000000 + 5 H2 1.475655 1.279733 1.279746 2.561316 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 3 O2 110.71 + 2 O1 1 C 4 H1 124.64 + 2 O1 1 C 5 H2 55.35 + 3 O2 1 C 4 H1 124.65 + 3 O2 1 C 5 H2 55.35 + 4 H1 1 C 5 H2 180.00 + 1 C 2 O1 5 H2 71.55 + 1 C 3 O2 5 H2 71.55 + 1 C 5 H2 2 O1 53.09 + 1 C 5 H2 3 O2 53.09 + 2 O1 5 H2 3 O2 106.19 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 O2 1 C 2 O1 5 H2 110.71 71.55 0.00 + 4 H1 1 C 2 O1 5 H2 124.64 71.55 -180.00 + 2 O1 1 C 3 O2 5 H2 110.71 71.55 0.00 + 4 H1 1 C 3 O2 5 H2 124.65 71.55 -180.00 + 2 O1 1 C 5 H2 3 O2 55.35 53.09 -180.00 + 1 C 2 O1 5 H2 3 O2 71.55 106.19 0.00 + 1 C 3 O2 5 H2 2 O1 71.55 106.19 0.00 + 2 O1 5 H2 1 C 3 O2 53.09 55.35 -180.00 + 2 O1 5 H2 1 C 4 H1 53.09 180.00 0.00 + 3 O2 5 H2 1 C 4 H1 53.09 180.00 -180.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0001 + + + ********************************************************* + * The Cartesian Reaction vector * + ********************************************************* + ATOM X Y Z + C 0.000002 0.000000 -0.044389 + O1 0.446891 0.000000 -0.126288 + O2 0.000771 0.000000 -0.268099 + H1 -0.004336 0.000000 0.010375 + H2 -0.443328 0.000000 0.428401 + + + Observe that the harmonic oscillator analysis is only valid at stationary poin + ts! + + Note that rotational and translation degrees have been automatically removed. + + + Harmonic frequencies in cm-1 + + 1 2 3 4 5 6 + + Freq. i974.14 1102.90 1850.62 2022.51 3054.29 3932.12 + + C x -0.04895 0.07897 0.12854 -0.16476 -0.02209 -0.07420 + C z 0.04035 0.06981 0.15656 0.13476 -0.03392 -0.04478 + O1 x -0.01102 -0.11913 -0.03556 0.00622 -0.02081 0.00005 + O1 z -0.07905 0.10063 -0.13366 -0.03604 0.00428 0.00180 + O2 x 0.08141 0.06038 -0.08566 0.09067 0.00515 0.00237 + O2 z 0.01553 -0.15712 0.01172 -0.02819 -0.02757 -0.00165 + H1 x -0.44876 0.05065 0.20586 0.13341 -0.18810 0.80811 + H1 z 0.70332 0.12269 0.06195 -0.37914 0.13256 0.49708 + H2 x -0.08538 -0.05848 0.18739 0.29057 0.69965 0.03703 + H2 z -0.17573 -0.05732 0.00920 -0.20613 0.64080 0.03370 + + + 7 + + Freq. 4486.16 + + C x -0.04077 + C z 0.06969 + O1 x 0.03803 + O1 z -0.04647 + O2 x 0.02704 + O2 z -0.04470 + H1 x 0.03861 + H1 z -0.06488 + H2 x -0.58578 + H2 z 0.68208 + + +--- Stop Module: slapaf at Fri Oct 7 14:30:11 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:30:12 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:30:12 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:30:12 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + + + Character Table for Cs + + E s(xz) + a' 1 1 x, z, xz, Ry + a" 1 -1 y, xy, Rz, yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:O.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C -0.723555 0.000000 -0.619331 -0.382889 0.000000 -0.327736 + 2 O1 -0.588866 0.000000 1.727399 -0.311615 0.000000 0.914100 + 3 O2 1.423968 0.000000 -1.575080 0.753531 0.000000 -0.833497 + 4 H1 -2.475480 0.000000 -1.686962 -1.309968 0.000000 -0.892702 + 5 H2 1.657600 0.000000 0.831977 0.877164 0.000000 0.440263 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 2.350592 0.000000 + 3 O2 2.350598 3.867540 0.000000 + 4 H1 2.051603 3.900919 3.901052 0.000000 + 5 H2 2.788583 2.418345 2.418369 4.840186 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 1.243880 0.000000 + 3 O2 1.243883 2.046614 0.000000 + 4 H1 1.085662 2.064277 2.064348 0.000000 + 5 H2 1.475655 1.279733 1.279746 2.561316 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 3 O2 110.71 + 2 O1 1 C 4 H1 124.64 + 2 O1 1 C 5 H2 55.35 + 3 O2 1 C 4 H1 124.65 + 3 O2 1 C 5 H2 55.35 + 4 H1 1 C 5 H2 180.00 + 1 C 2 O1 5 H2 71.55 + 1 C 3 O2 5 H2 71.55 + 1 C 5 H2 2 O1 53.09 + 1 C 5 H2 3 O2 53.09 + 2 O1 5 H2 3 O2 106.19 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 O2 1 C 2 O1 5 H2 110.71 71.55 0.00 + 4 H1 1 C 2 O1 5 H2 124.64 71.55 -180.00 + 2 O1 1 C 3 O2 5 H2 110.71 71.55 0.00 + 4 H1 1 C 3 O2 5 H2 124.65 71.55 -180.00 + 2 O1 1 C 5 H2 3 O2 55.35 53.09 -180.00 + 1 C 2 O1 5 H2 3 O2 71.55 106.19 0.00 + 1 C 3 O2 5 H2 2 O1 71.55 106.19 0.00 + 2 O1 5 H2 1 C 3 O2 53.09 55.35 -180.00 + 2 O1 5 H2 1 C 4 H1 53.09 180.00 0.00 + 3 O2 5 H2 1 C 4 H1 53.09 180.00 -180.00 + + + Nuclear Potential Energy 73.38907278 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 38 14 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:30:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:13 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.38289 0.00000 -0.32774 + 2 O1 -0.31161 0.00000 0.91410 + 3 O2 0.75353 0.00000 -0.83350 + 4 H1 -1.30997 0.00000 -0.89270 + 5 H2 0.87716 0.00000 0.44026 + -------------------------------------------- + Nuclear repulsion energy = 73.389073 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 10 2 + Secondary orbitals 28 12 + Deleted orbitals 0 0 + Total number of orbitals 38 14 + Number of basis functions 38 14 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -188.70453700 -404.31383958 142.22022980 0.00E+00 0.52E-04 0.28E-04 0.80E+01 0.93E+02 NoneDa 0. + 2 -188.70453701 -404.31400736 142.22039757 -0.82E-08* 0.26E-04 0.14E-04 0.56E-03 0.74E-03 Damp 1. + 3 -188.70453701 -404.31395650 142.22034671 -0.12E-08* 0.15E-04 0.14E-04 0.12E-03 0.31E-03 QNRc2D 0. + 4 -188.70453701 -404.31397763 142.22036784 -0.34E-09 0.10E-04 0.44E-05 0.59E-04 0.84E-04 QNRc2D 0. + + Convergence after 4 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -188.7045370144 + One-electron energy -404.3139776349 + Two-electron energy 142.2203678445 + Nuclear repulsion energy 73.3890727759 + Kinetic energy (interpolated) 188.7297636762 + Virial theorem 0.9998663345 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000044495 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.5862 -20.5861 -11.4101 -1.5263 -1.3473 -0.8750 -0.7555 -0.6682 -0.5811 -0.4752 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0000 -0.0004 1.0010 0.0134 0.0000 0.0006 -0.0159 0.0000 -0.0069 0.0000 + 2 C 2s -0.0001 -0.0010 0.0068 -0.4894 0.0000 0.6305 -0.3259 0.0000 -0.0211 0.0000 + 3 C *s -0.0004 -0.0028 -0.0030 0.2174 0.0000 -0.1602 0.1627 0.0000 -0.0055 0.0000 + 4 C 2px -0.0001 -0.0001 0.0011 -0.1797 0.1908 -0.2889 -0.3029 -0.3000 -0.3862 -0.0385 + 5 C *px -0.0010 -0.0016 0.0012 0.0883 -0.0737 0.0881 0.1256 0.1245 0.0620 0.0602 + 6 C 2pz 0.0001 -0.0001 0.0007 -0.1095 -0.3131 -0.1761 -0.1846 0.4923 -0.2354 0.0632 + 7 C *pz 0.0011 -0.0012 0.0007 0.0538 0.1209 0.0537 0.0765 -0.2042 0.0378 -0.0988 + 8 C *d0 -0.0006 0.0002 0.0005 -0.0151 -0.0431 0.0076 0.0068 0.0251 -0.0333 0.0398 + 9 C *d1+ -0.0004 -0.0001 0.0004 0.0118 -0.0257 -0.0112 -0.0260 0.0150 0.0624 0.0237 + 10 C *d2+ 0.0004 0.0000 0.0013 -0.0141 0.0249 0.0017 -0.0151 -0.0145 0.0068 -0.0230 + 11 O1 1s 0.6084 -0.7946 0.0000 0.0071 0.0091 -0.0002 -0.0013 0.0007 -0.0019 -0.0050 + 12 O1 2s 0.0022 -0.0030 0.0010 -0.5237 -0.6231 -0.1763 0.3374 -0.2137 -0.0647 -0.0182 + 13 O1 *s -0.0026 0.0048 -0.0023 0.0496 0.0336 -0.0261 0.0801 -0.0942 0.0291 0.0407 + 14 O1 2px 0.0002 -0.0003 0.0000 -0.0383 0.0119 -0.2196 -0.2614 -0.1982 0.4024 0.6279 + 15 O1 *px 0.0001 0.0007 -0.0003 0.0071 -0.0060 0.0237 0.0074 -0.0073 0.0056 0.0384 + 16 O1 2pz -0.0017 0.0018 -0.0005 0.1536 0.1062 -0.1562 0.4144 -0.5040 0.2174 -0.2744 + 17 O1 *pz 0.0016 -0.0024 0.0014 -0.0390 -0.0299 0.0092 -0.0266 0.0216 -0.0279 -0.0127 + 18 O1 *d0 0.0001 0.0000 0.0000 -0.0118 -0.0076 0.0101 -0.0137 0.0199 -0.0138 0.0050 + 19 O1 *d1+ -0.0001 0.0000 0.0001 0.0025 -0.0016 0.0092 0.0096 0.0078 -0.0043 -0.0164 + 20 O1 *d2+ -0.0001 0.0000 0.0000 -0.0009 -0.0019 -0.0039 -0.0011 -0.0016 0.0082 0.0043 + 21 O2 1s -0.7946 -0.6085 0.0000 0.0071 -0.0091 -0.0002 -0.0013 -0.0007 -0.0019 0.0050 + 22 O2 2s -0.0029 -0.0023 0.0010 -0.5237 0.6231 -0.1763 0.3374 0.2137 -0.0647 0.0182 + 23 O2 *s 0.0038 0.0040 -0.0023 0.0496 -0.0336 -0.0261 0.0801 0.0942 0.0290 -0.0407 + 24 O2 2px 0.0017 0.0010 -0.0004 0.1190 -0.0999 -0.2395 0.2485 0.5388 0.3776 -0.0438 + 25 O2 *px -0.0019 -0.0014 0.0011 -0.0314 0.0294 0.0190 -0.0203 -0.0158 -0.0222 -0.0063 + 26 O2 2pz -0.0012 -0.0008 0.0002 -0.1044 0.0381 -0.1236 -0.4223 -0.0547 0.2580 -0.6839 + 27 O2 *pz 0.0011 0.0015 -0.0009 0.0242 -0.0084 0.0168 0.0188 0.0164 0.0177 -0.0399 + 28 O2 *d0 0.0000 0.0000 -0.0001 -0.0002 -0.0012 -0.0110 -0.0050 0.0103 0.0112 -0.0136 + 29 O2 *d1+ 0.0001 0.0000 0.0000 0.0094 -0.0037 -0.0034 0.0148 0.0102 0.0106 0.0113 + 30 O2 *d2+ 0.0000 0.0000 0.0000 -0.0075 0.0070 0.0083 -0.0062 -0.0158 -0.0063 0.0007 + 31 H1 1s 0.0000 0.0002 -0.0010 -0.0592 0.0000 0.5273 0.1120 0.0000 0.5059 0.0000 + 32 H1 *s -0.0001 -0.0005 0.0023 0.0387 0.0000 -0.2180 -0.0201 0.0000 -0.1564 0.0000 + 33 H1 *px 0.0003 0.0001 -0.0005 -0.0090 0.0044 0.0287 0.0072 -0.0062 0.0129 -0.0042 + 34 H1 *pz -0.0004 0.0001 -0.0003 -0.0055 -0.0072 0.0175 0.0044 0.0101 0.0078 0.0069 + 35 H2 1s -0.0002 -0.0014 -0.0001 -0.1618 0.0000 -0.2473 -0.2173 0.0000 0.4152 0.0000 + 36 H2 *s 0.0001 0.0007 -0.0003 0.0826 0.0000 0.0806 0.1365 0.0000 -0.0417 0.0000 + 37 H2 *px 0.0000 0.0001 0.0005 0.0162 0.0095 0.0121 0.0198 0.0115 -0.0102 -0.0249 + 38 H2 *pz 0.0001 0.0001 0.0003 0.0099 -0.0155 0.0074 0.0121 -0.0189 -0.0062 0.0409 + + Orbital 11 12 13 14 15 + Energy 0.1832 0.2207 0.3749 0.4426 0.6043 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.0236 -0.0213 0.0000 -0.1399 0.1931 + 2 C 2s 0.1731 0.1648 0.0000 -0.1905 0.8216 + 3 C *s 0.7902 1.1764 0.0001 2.7954 -1.7136 + 4 C 2px -0.2677 -0.1720 0.1184 0.1045 0.3851 + 5 C *px -0.8813 -0.1896 0.9380 1.7781 -1.2031 + 6 C 2pz -0.1632 -0.1048 -0.1942 0.0637 0.2347 + 7 C *pz -0.5371 -0.1155 -1.5388 1.0839 -0.7333 + 8 C *d0 -0.0071 -0.0066 -0.0202 0.0006 -0.0251 + 9 C *d1+ -0.0011 0.0354 -0.0121 -0.0370 -0.0338 + 10 C *d2+ -0.0135 0.0251 0.0117 -0.0371 -0.0783 + 11 O1 1s -0.0028 -0.0083 -0.0472 0.0626 0.0226 + 12 O1 2s -0.1190 0.1074 0.0752 -0.0353 0.1784 + 13 O1 *s -0.0120 0.2299 1.0772 -1.4227 0.1540 + 14 O1 2px -0.1256 0.2841 -0.2003 0.1198 0.2772 + 15 O1 *px -0.0301 0.2382 -0.2229 -0.1179 -0.0101 + 16 O1 2pz 0.0213 0.1017 -0.1041 0.1974 -0.0902 + 17 O1 *pz -0.0445 0.0728 -0.3284 0.6292 -0.0649 + 18 O1 *d0 -0.0017 0.0040 0.0183 -0.0142 0.0362 + 19 O1 *d1+ 0.0088 -0.0034 -0.0035 0.0017 0.0176 + 20 O1 *d2+ 0.0019 -0.0034 -0.0039 -0.0228 -0.0342 + 21 O2 1s -0.0028 -0.0083 0.0472 0.0626 0.0226 + 22 O2 2s -0.1190 0.1074 -0.0752 -0.0353 0.1784 + 23 O2 *s -0.0120 0.2299 -1.0773 -1.4225 0.1540 + 24 O2 2px -0.0386 0.2206 0.1844 0.2304 0.0468 + 25 O2 *px -0.0533 0.1738 0.3941 0.5051 -0.0623 + 26 O2 2pz -0.1214 0.2060 0.1303 0.0160 0.2877 + 27 O2 *pz -0.0064 0.1783 0.0476 -0.3931 0.0208 + 28 O2 *d0 -0.0046 -0.0006 0.0035 -0.0142 -0.0425 + 29 O2 *d1+ 0.0071 -0.0062 0.0165 0.0017 -0.0293 + 30 O2 *d2+ 0.0035 -0.0007 -0.0087 -0.0228 0.0113 + 31 H1 1s -0.1461 0.1743 -0.0001 -0.5506 0.0727 + 32 H1 *s -1.9433 -1.3077 0.0002 1.1322 -0.3751 + 33 H1 *px -0.0117 -0.0186 0.0215 0.0180 0.0040 + 34 H1 *pz -0.0071 -0.0114 -0.0352 0.0109 0.0024 + 35 H2 1s 0.1937 -0.3146 0.0000 -0.5010 -1.8742 + 36 H2 *s 1.0356 -1.0691 -0.0001 -0.5146 2.5925 + 37 H2 *px -0.0006 0.0117 0.0119 -0.0144 -0.0923 + 38 H2 *pz -0.0004 0.0072 -0.0195 -0.0088 -0.0562 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 2 3 4 + Energy -0.6495 -0.4761 0.1606 0.6332 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C 2py -0.4810 0.0000 0.7231 1.5027 + 2 C *py 0.0632 0.0000 0.4290 -1.8687 + 3 C *d2- -0.0389 -0.0363 -0.0252 0.0472 + 4 C *d1- -0.0237 0.0595 -0.0154 0.0288 + 5 O1 2py -0.5150 0.6536 -0.4037 0.0207 + 6 O1 *py 0.0028 0.0590 -0.2246 0.1153 + 7 O1 *d2- -0.0025 0.0030 -0.0061 0.0003 + 8 O1 *d1- 0.0222 -0.0175 -0.0096 -0.0345 + 9 O2 2py -0.5150 -0.6535 -0.4037 0.0207 + 10 O2 *py 0.0028 -0.0590 -0.2246 0.1153 + 11 O2 *d2- 0.0186 0.0142 -0.0114 -0.0306 + 12 O2 *d1- -0.0124 -0.0107 -0.0010 0.0161 + 13 H1 *py -0.0114 0.0000 0.0373 0.0326 + 14 H2 *py -0.0207 0.0000 -0.0172 0.0063 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C O1 O2 H1 H2 + 1s 2.0021 2.0016 2.0016 1.2800 0.7704 + 2s 1.4629 1.8165 1.8164 0.0000 0.0000 + 2px 1.1189 1.6061 1.3984 0.0000 0.0000 + 2pz 1.0320 1.4338 1.6414 0.0000 0.0000 + 2py 0.6974 1.5784 1.5784 0.0000 0.0000 + *s -0.4639 -0.0338 -0.0338 -0.4014 -0.1692 + *px -0.2628 0.0165 -0.0760 0.0197 0.0332 + *pz -0.2056 -0.0834 0.0091 0.0094 0.0516 + *py -0.0872 0.0615 0.0615 0.0029 0.0099 + *d2+ 0.0233 0.0010 0.0052 0.0000 0.0000 + *d1+ 0.0896 0.0036 0.0058 0.0000 0.0000 + *d0 0.0649 0.0107 0.0043 0.0000 0.0000 + *d1- 0.0531 0.0053 0.0014 0.0000 0.0000 + *d2- 0.0336 0.0000 0.0039 0.0000 0.0000 + Total 5.5582 8.4176 8.4176 0.9106 0.6959 + + N-E 0.4418 -0.4176 -0.4176 0.0894 0.3041 + + Total electronic charge= 24.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -1.2064 Y= 0.0000 Z= -0.7352 Total= 1.4127 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0443 0.0000 -0.0674 + XX= -15.5489 XY= 0.0000 XZ= 4.3850 YY= -16.5524 + YZ= 0.0000 ZZ= -20.0710 + In traceless form (Debye*Ang) + XX= 2.7628 XY= 0.0000 XZ= 6.5776 YY= 1.2576 + YZ= 0.0000 ZZ= -4.0204 +--- Stop Module: last_energy at Fri Oct 7 14:30:14 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:30:15 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:30:15 2016 /rc=0 --- diff --git a/test/examples/test024.input.out b/test/examples/test024.input.out new file mode 100644 index 0000000000000000000000000000000000000000..12ab47da036c50eebfb183b5f89e33e6aade9677 --- /dev/null +++ b/test/examples/test024.input.out @@ -0,0 +1,1409 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test024.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test024.input.21304 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:30:15 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Title + Methane + Symmetry + x z + Basis Set + C.cc-pvtz.... + C 0.0000000000 0.0000000000 0.0000000000 + End of Basis + Basis set + H.cc-pvtz.... + H1 1.6697061480 1.1805944300 0.0000000000 + H2 0.0000000000 -1.1805944300 1.6697061480 + End of Basis + WellInt + 4 + 1.0 5.0 6.75 + 1.0 3.5 7.75 + 1.0 2.0 9.75 + 1.0 1.0 11.75 + RF-input + Reaction field + 80.0 4.75 4 + End of RF-input + &SCF &END + &ALASKA &END + &SLAPAF &END + Iterations + 20 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:30:15 2016 +--- Start Module: seward at Fri Oct 7 14:30:16 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:30:16 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Reaction Field integrals (KirkWood-Onsager) + Spherical well for 4 exponent(s) added to the one-electron Hamiltonian + Two-Electron Repulsion integrals + + Title: + Methane + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 4 X + p 5 3 X + d 2 2 X + f 1 1 X + Basis set label:H.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 5 3 X + p 2 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H1 1.669706 1.180594 0.000000 0.883570 0.624744 0.000000 + 3 H1 -1.669706 1.180594 0.000000 -0.883570 0.624744 0.000000 + 4 H2 0.000000 -1.180594 1.669706 0.000000 -0.624744 0.883570 + 5 H2 0.000000 -1.180594 -1.669706 0.000000 -0.624744 -0.883570 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 2.044926 0.000000 + 3 H1 2.044926 3.339412 0.000000 + 4 H2 2.044926 3.339319 3.339319 0.000000 + 5 H2 2.044926 3.339319 3.339319 3.339412 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 1.082128 0.000000 + 3 H1 1.082128 1.767141 0.000000 + 4 H2 1.082128 1.767091 1.767091 0.000000 + 5 H2 1.082128 1.767091 1.767091 1.767141 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H1 109.47 + 2 H1 1 C 4 H2 109.47 + 2 H1 1 C 5 H2 109.47 + 3 H1 1 C 4 H2 109.47 + 3 H1 1 C 5 H2 109.47 + 4 H2 1 C 5 H2 109.47 + + Spherical well specification in au + ================================== + Coeff. Exp. R0 + 1.000000 5.000000 6.750000 + 1.000000 3.500000 7.750000 + 1.000000 2.000000 9.750000 + 1.000000 1.000000 11.750000 + + + + Nuclear Potential Energy 13.53312361 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 33 21 21 11 + +--- Stop Module: seward at Fri Oct 7 14:30:17 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:30:18 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:30:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Methane + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:16 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H1 0.88357 0.62474 0.00000 + 3 H2 0.00000 -0.62474 0.88357 + 4 H1 -0.88357 0.62474 0.00000 + 5 H2 0.00000 -0.62474 -0.88357 + -------------------------------------------- + Nuclear repulsion energy = 13.533124 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 30 20 20 11 + Deleted orbitals 0 0 0 0 + Total number of orbitals 33 21 21 11 + Number of basis functions 33 21 21 11 + + Molecular charge 0.000 + + + Reaction Field calculation: the Kirkwood model + Dielectric Constant : 0.800E+02 + Eps_opt : 0.100E+01 + Radius of Cavity(au): 0.475E+01 + l_Max : 4 + Calculation type : equilibrium + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -39.98681372 -57.02814586 13.90927703 0.00E+00 0.34E+00* 0.18E+00* 0.37E+01 0.29E+02 NoneDa 1. + 2 -40.18609260 -59.85031903 16.53217132 -0.20E+00* 0.82E-01* 0.50E-01* 0.29E+01 0.14E+02 Damp 1. + 3 -40.20796509 -58.81725008 15.47722988 -0.22E-01* 0.45E-01* 0.50E-01* 0.82E+00 0.11E+01 QNRc2D 0. + 4 -40.21170767 -59.15394891 15.81018613 -0.37E-02* 0.72E-02* 0.29E-02* 0.96E-01 0.77E-01 QNRc2D 2. + 5 -40.21185114 -59.14375653 15.79985028 -0.14E-03* 0.34E-02* 0.81E-03* 0.19E-01 0.25E-01 QNRc2D 1. + 6 -40.21186693 -59.13901367 15.79509163 -0.16E-04* 0.15E-03* 0.72E-04 0.45E-02 0.33E-02 QNRc2D 1. + 7 -40.21186697 -59.13890141 15.79497933 -0.36E-07* 0.73E-05 0.59E-05 0.50E-03 0.13E-02 QNRc2D 1. + 8 -40.21186697 -59.13889644 15.79497436 -0.13E-09 0.65E-06 0.36E-06 0.23E-04 0.53E-04 QNRc2D 1. + + Convergence after 8 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -40.2118669695 + One-electron energy -59.1388964365 + Two-electron energy 15.7949743573 + Nuclear repulsion energy 3.1320551098 + Kinetic energy (interpolated) 40.2024989760 + Virial theorem 1.0002330202 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000003596 + + Multipole analysis of the contributions to the dielectric solvation energy + + -------------------------------------- + l dE + -------------------------------------- + 0 0.0000000000 + 1 0.0000000000 + 2 0.0000000000 + 3 -0.0001540936 + 4 -0.0000403092 + -------------------------------------- + + + Total Multipole Moments (cartesian) + ----------------------------------- + -0.51514E-13 + 0.23468E-15 0.51415E-12 0.20329E-18 + -0.61786E+01 0.36680E-17 -0.34696E-17 -0.61789E+01 -0.22248E-15 -0.61786E+01 + 0.17778E-14 0.10704E+01 0.43368E-18 -0.10448E-17 -0.43368E-18 0.56072E-17 -0.23731E-10 + 0.28189E-17 -0.10704E+01 0.87647E-15 + -0.40388E+02 0.12907E-17 0.54210E-19 -0.12730E+02 -0.11448E-15 -0.14928E+02 -0.30918E-17 + -0.69389E-17 0.10971E-15 -0.24074E-34 -0.42586E+02 -0.47705E-17 -0.12730E+02 0.11785E-15 + -0.40388E+02 + ----------------------------------- + + + Total Electric Field (cartesian) + -------------------------------- + -0.10710E-13 + 0.21489E-17 0.47081E-14 0.18615E-20 + 0.43323E-07 0.44568E-20 -0.42156E-20 -0.86646E-07 -0.27032E-18 0.43323E-07 + 0.31757E-19 0.14396E-03 -0.23604E-19 -0.48083E-19 -0.11665E-21 -0.47188E-19 -0.31664E-15 + -0.23284E-19 -0.14396E-03 0.15629E-19 + 0.15284E-05 -0.62487E-21 0.41766E-22 0.18334E-04 -0.47656E-20 -0.27505E-04 -0.68578E-21 + -0.24834E-21 0.39320E-20 0.41013E-22 -0.61113E-05 -0.57953E-22 0.18334E-04 0.16465E-20 + 0.15284E-05 + ----------------------------------- + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 + Energy -11.1994 -0.9432 -0.5440 0.1909 0.2921 0.3672 0.6877 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 0.9996 -0.0152 0.0000 -0.0047 0.0000 0.0000 0.0000 + 2 C 2s 0.0033 0.7787 0.0000 -0.4423 0.0000 0.0000 -0.0001 + 3 C *s 0.0016 -0.0199 0.0000 0.0093 0.0000 0.0000 0.0000 + 4 C *s 0.0024 -0.0932 0.0000 -2.5657 0.0000 0.0000 -0.0009 + 5 C 2py 0.0000 0.0000 0.6631 0.0000 -0.4644 -0.2287 0.0000 + 6 C *py 0.0000 0.0000 -0.0395 0.0000 0.0256 0.7078 0.0000 + 7 C *py 0.0000 0.0000 -0.0671 0.0000 -1.1704 2.4520 0.0000 + 8 C *d0 0.0000 0.0000 -0.0156 0.0000 -0.0112 0.0017 0.0075 + 9 C *d0 0.0000 0.0000 -0.0212 0.0000 -0.0100 -0.4709 0.0259 + 10 C *d2+ 0.0000 0.0000 0.0090 0.0000 0.0065 -0.0010 0.0131 + 11 C *d2+ 0.0000 0.0000 0.0122 0.0000 0.0058 0.2719 0.0449 + 12 C *f3- 0.0006 0.0059 0.0004 -0.0059 0.0033 0.0427 0.0000 + 13 C *f1- -0.0007 -0.0077 0.0003 0.0076 0.0025 0.0330 0.0000 + 14 H1 1s 0.0008 0.4914 0.6006 0.0069 0.0832 -0.1547 0.0001 + 15 H1 *s -0.0013 -0.1252 -0.0814 0.1008 -0.0853 -1.6194 0.0005 + 16 H1 *s -0.0014 -0.1766 -0.1559 1.3406 2.0713 -0.5927 0.0000 + 17 H1 *px 0.0004 -0.0092 -0.0135 0.0124 0.0170 0.0118 -0.0291 + 18 H1 *px 0.0003 -0.0006 -0.0135 -0.0716 -0.0020 0.3465 0.3772 + 19 H1 *py 0.0003 -0.0065 -0.0024 0.0088 0.0029 0.0356 0.0412 + 20 H1 *py 0.0002 -0.0005 0.0038 -0.0507 -0.0097 0.1845 -0.5334 + 21 H1 *d2- -0.0003 0.0011 0.0018 0.0030 -0.0009 -0.0222 0.0129 + 22 H1 *d0 0.0002 -0.0007 -0.0016 -0.0018 0.0002 0.0299 0.0142 + 23 H1 *d2+ -0.0001 0.0004 0.0030 0.0011 -0.0030 -0.0081 -0.0119 + 24 H2 1s 0.0008 0.4914 -0.6006 0.0069 -0.0832 0.1547 0.0001 + 25 H2 *s -0.0013 -0.1252 0.0814 0.1008 0.0853 1.6194 0.0005 + 26 H2 *s -0.0014 -0.1766 0.1559 1.3406 -2.0713 0.5927 0.0000 + 27 H2 *py -0.0003 0.0065 -0.0024 -0.0088 0.0029 0.0356 -0.0412 + 28 H2 *py -0.0002 0.0005 0.0038 0.0507 -0.0097 0.1845 0.5334 + 29 H2 *pz 0.0004 -0.0092 0.0135 0.0124 -0.0170 -0.0118 -0.0291 + 30 H2 *pz 0.0003 -0.0006 0.0135 -0.0716 0.0020 -0.3465 0.3772 + 31 H2 *d1- 0.0003 -0.0011 0.0018 -0.0030 -0.0009 -0.0222 -0.0129 + 32 H2 *d0 -0.0002 0.0007 -0.0034 0.0018 0.0027 0.0220 -0.0174 + 33 H2 *d2+ 0.0001 -0.0004 -0.0001 -0.0011 0.0013 -0.0219 0.0063 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.5440 0.2921 0.3672 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px 0.6631 0.4644 -0.2287 + 2 C *px -0.0395 -0.0256 0.7079 + 3 C *px -0.0671 1.1703 2.4524 + 4 C *d2- 0.0181 -0.0129 -0.0020 + 5 C *d2- 0.0245 -0.0116 0.5438 + 6 C *f1+ -0.0005 0.0038 -0.0496 + 7 C *f3+ -0.0002 0.0016 -0.0213 + 8 H1 1s 0.8493 -0.1176 -0.2188 + 9 H1 *s -0.1151 0.1208 -2.2904 + 10 H1 *s -0.2205 -2.9292 -0.8388 + 11 H1 *px -0.0120 -0.0149 0.0439 + 12 H1 *px -0.0057 0.0111 0.4295 + 13 H1 *py -0.0135 -0.0170 0.0118 + 14 H1 *py -0.0135 0.0020 0.3465 + 15 H1 *d2- 0.0041 0.0023 -0.0457 + 16 H1 *d0 -0.0022 -0.0016 0.0164 + 17 H1 *d2+ -0.0002 -0.0011 -0.0160 + 18 H2 *px 0.0072 0.0092 0.0272 + 19 H2 *px 0.0134 0.0083 -0.0606 + 20 H2 *d2- 0.0016 0.0011 -0.0143 + 21 H2 *d1+ -0.0022 -0.0030 -0.0097 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.5440 0.2921 0.3672 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6631 -0.4644 -0.2287 + 2 C *pz -0.0395 0.0256 0.7079 + 3 C *pz -0.0671 -1.1703 2.4524 + 4 C *d1- -0.0181 -0.0129 0.0020 + 5 C *d1- -0.0245 -0.0116 -0.5438 + 6 C *f0 0.0001 0.0010 0.0135 + 7 C *f2+ -0.0005 -0.0040 -0.0523 + 8 H1 *pz 0.0072 -0.0092 0.0272 + 9 H1 *pz 0.0134 -0.0083 -0.0606 + 10 H1 *d1- -0.0016 0.0011 0.0143 + 11 H1 *d1+ -0.0022 0.0030 -0.0097 + 12 H2 1s 0.8493 0.1176 -0.2188 + 13 H2 *s -0.1151 -0.1208 -2.2904 + 14 H2 *s -0.2205 2.9292 -0.8388 + 15 H2 *py 0.0135 -0.0170 -0.0118 + 16 H2 *py 0.0135 0.0020 -0.3465 + 17 H2 *pz -0.0120 0.0149 0.0439 + 18 H2 *pz -0.0057 -0.0111 0.4295 + 19 H2 *d1- -0.0041 0.0023 0.0457 + 20 H2 *d0 0.0009 0.0001 -0.0220 + 21 H2 *d2+ -0.0020 0.0019 0.0063 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 + Energy 0.6877 + Occ. No. 0.0000 + + 1 C *d1+ 0.0151 + 2 C *d1+ 0.0517 + 3 C *f2- 0.0000 + 4 H1 *pz -0.0504 + 5 H1 *pz 0.6534 + 6 H1 *d1- -0.0223 + 7 H1 *d1+ -0.0032 + 8 H2 *px -0.0504 + 9 H2 *px 0.6534 + 10 H2 *d2- 0.0223 + 11 H2 *d1+ -0.0032 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H1 H2 + 1s 1.9992 1.3923 1.3923 + 2s 1.5226 0.0000 0.0000 + 2px 1.2342 0.0000 0.0000 + 2pz 1.2342 0.0000 0.0000 + 2py 1.2342 0.0000 0.0000 + *s -0.1926 -0.5588 -0.5588 + *px -0.1762 0.0081 0.0076 + *pz -0.1762 0.0076 0.0081 + *py -0.1762 0.0079 0.0079 + *d2+ 0.0049 0.0006 0.0002 + *d1+ 0.0000 0.0004 0.0004 + *d0 0.0146 0.0002 0.0006 + *d1- 0.0194 0.0002 0.0005 + *d2- 0.0194 0.0005 0.0002 + *f3+ 0.0000 0.0000 0.0000 + *f2+ 0.0001 0.0000 0.0000 + *f1+ 0.0001 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0016 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0010 0.0000 0.0000 + Total 6.5643 0.8589 0.8589 + + N-E -0.5643 0.1411 0.1411 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -8.3105 XY= 0.0000 XZ= 0.0000 YY= -8.3108 + YZ= 0.0000 ZZ= -8.3105 + In traceless form (Debye*Ang) + XX= 0.0001 XY= 0.0000 XZ= 0.0000 YY= -0.0003 + YZ= 0.0000 ZZ= 0.0001 +--- Stop Module: scf at Fri Oct 7 14:30:20 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:30:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:30:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 C y 1 1 + 2 H1 x 2 1 3 -1 + 3 H1 y 2 1 3 1 + 4 H2 y 4 1 5 1 + 5 H2 z 4 1 5 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 6 C x 1 1 + 7 H1 x 2 1 3 1 + 8 H1 y 2 1 3 -1 + 9 H2 x 4 1 5 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 10 C z 1 1 + 11 H1 z 2 1 3 1 + 12 H2 y 4 1 5 -1 + 13 H2 z 4 1 5 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 14 H1 z 2 1 3 -1 + 15 H2 x 4 1 5 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 8860603. entities were prescreened and 7915543. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + C y 0.1893944E-09 + H1 x 0.6680105E-03 + H1 y 0.4656533E-03 + H2 y -0.4656534E-03 + H2 z 0.6680092E-03 + +--- Stop Module: alaska at Fri Oct 7 14:30:22 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:30:22 2016 + + Gradient is translational variant! + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:30:23 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 20 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 1 + Bonds : 2 + Angles : 3 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.21186697 0.00000000 0.001629-0.001629 nrc002 -0.003304 nrc002 -40.21186966 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1479E-02 0.1200E-02 No + 0.1152E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1653E-02 0.1800E-02 Yes + 0.1629E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + H1 1.668322 1.179690 0.000000 + H2 0.000000 -1.179690 1.668322 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + H1 0.882838 0.624265 0.000000 + H2 0.000000 -0.624265 0.882838 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 2.043274 0.000000 + 3 H1 2.043274 3.336644 0.000000 + 4 H2 2.043274 3.336656 3.336656 0.000000 + 5 H2 2.043274 3.336656 3.336656 3.336644 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 1.081254 0.000000 + 3 H1 1.081254 1.765676 0.000000 + 4 H2 1.081254 1.765682 1.765682 0.000000 + 5 H2 1.081254 1.765682 1.765682 1.765676 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H1 109.47 + 2 H1 1 C 4 H2 109.47 + 2 H1 1 C 5 H2 109.47 + 3 H1 1 C 4 H2 109.47 + 3 H1 1 C 5 H2 109.47 + 4 H2 1 C 5 H2 109.47 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0008 + +--- Stop Module: slapaf at Fri Oct 7 14:30:23 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:30:23 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 8 seconds +--- Start Module: auto at Fri Oct 7 14:30:23 2016 +*** +--- Start Module: seward at Fri Oct 7 14:30:24 2016 +--- Stop Module: seward at Fri Oct 7 14:30:25 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:30:26 2016 + Multipole analysis of the contributions to the dielectric solvation energy + + -------------------------------------- + l dE + -------------------------------------- + 0 0.0000000000 + 1 0.0000000000 + 2 0.0000000000 + 3 -0.0001529828 + 4 -0.0000400210 + -------------------------------------- + + + Total Multipole Moments (cartesian) + ----------------------------------- + -0.21316E-13 + -0.20721E-15 0.18382E-08 -0.59631E-18 + -0.61769E+01 -0.18706E-17 0.16941E-20 -0.61769E+01 -0.10843E-18 -0.61769E+01 + 0.58982E-16 0.10665E+01 -0.73726E-17 -0.44382E-15 0.21683E-18 -0.10882E-15 0.41302E-07 + -0.27065E-19 -0.10665E+01 0.88644E-15 + -0.40338E+02 -0.86690E-15 0.13824E-16 -0.12716E+02 0.44045E-18 -0.14906E+02 -0.22109E-17 + -0.13235E-22 0.12835E-17 -0.26893E-19 -0.42528E+02 0.17889E-17 -0.12716E+02 0.88807E-15 + -0.40338E+02 + ----------------------------------- + + + Total Electric Field (cartesian) + -------------------------------- + -0.44315E-14 + -0.18974E-17 0.16833E-10 -0.54603E-20 + -0.50657E-08 -0.22729E-20 0.20583E-23 0.10119E-07 -0.13174E-21 -0.50533E-08 + 0.15923E-19 0.14344E-03 -0.24636E-19 -0.46411E-19 0.58324E-22 -0.13570E-20 0.65076E-12 + -0.23648E-19 -0.14344E-03 0.16095E-19 + 0.15224E-05 -0.68801E-20 0.10996E-21 0.18270E-04 -0.52852E-20 -0.27404E-04 0.51390E-20 + -0.82189E-22 0.52233E-20 -0.82562E-22 -0.60899E-05 -0.52787E-20 0.18270E-04 0.70405E-20 + 0.15224E-05 + ----------------------------------- + +--- Stop Module: scf at Fri Oct 7 14:30:27 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:30:27 2016 +--- Stop Module: alaska at Fri Oct 7 14:30:29 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:30:29 2016 + + Gradient is translational variant! + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -40.21186697 0.00000000 0.001629-0.001629 nrc002 -0.003304 nrc002 -40.21186966 RS-RFO None 0 + 2 -40.21187028 -0.00000331 0.000370-0.000370 nrc002 -0.000960 nrc002 -40.21187046 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4295E-03 0.1200E-02 Yes + 0.2618E-03 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.4802E-03 0.1800E-02 Yes + 0.3702E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 2 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + H1 1.667938 1.179401 0.000000 + H2 0.000000 -1.179401 1.667938 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C 0.000000 0.000000 0.000000 + H1 0.882635 0.624112 0.000000 + H2 0.000000 -0.624112 0.882635 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 2.042794 0.000000 + 3 H1 2.042794 3.335877 0.000000 + 4 H2 2.042794 3.335864 3.335864 0.000000 + 5 H2 2.042794 3.335864 3.335864 3.335877 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 1.081000 0.000000 + 3 H1 1.081000 1.765270 0.000000 + 4 H2 1.081000 1.765263 1.765263 0.000000 + 5 H2 1.081000 1.765263 1.765263 1.765270 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H1 109.47 + 2 H1 1 C 4 H2 109.47 + 2 H1 1 C 5 H2 109.47 + 3 H1 1 C 4 H2 109.47 + 3 H1 1 C 5 H2 109.47 + 4 H2 1 C 5 H2 109.47 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0011 + +--- Stop Module: slapaf at Fri Oct 7 14:30:30 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:30:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:30:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:30:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Reaction Field integrals (KirkWood-Onsager) + Spherical well for 4 exponent(s) added to the one-electron Hamiltonian + Two-Electron Repulsion integrals + + Title: + Methane + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:C.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 4 X + p 5 3 X + d 2 2 X + f 1 1 X + Basis set label:H.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 5 3 X + p 2 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H1 1.667938 1.179401 0.000000 0.882635 0.624112 0.000000 + 3 H1 -1.667938 1.179401 0.000000 -0.882635 0.624112 0.000000 + 4 H2 0.000000 -1.179401 1.667938 0.000000 -0.624112 0.882635 + 5 H2 0.000000 -1.179401 -1.667938 0.000000 -0.624112 -0.882635 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 2.042794 0.000000 + 3 H1 2.042794 3.335877 0.000000 + 4 H2 2.042794 3.335864 3.335864 0.000000 + 5 H2 2.042794 3.335864 3.335864 3.335877 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H1 3 H1 4 H2 5 H2 + 1 C 0.000000 + 2 H1 1.081000 0.000000 + 3 H1 1.081000 1.765270 0.000000 + 4 H2 1.081000 1.765263 1.765263 0.000000 + 5 H2 1.081000 1.765263 1.765263 1.765270 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 C 3 H1 109.47 + 2 H1 1 C 4 H2 109.47 + 2 H1 1 C 5 H2 109.47 + 3 H1 1 C 4 H2 109.47 + 3 H1 1 C 5 H2 109.47 + 4 H2 1 C 5 H2 109.47 + + Spherical well specification in au + ================================== + Coeff. Exp. R0 + 1.000000 5.000000 6.750000 + 1.000000 3.500000 7.750000 + 1.000000 2.000000 9.750000 + 1.000000 1.000000 11.750000 + + + + Nuclear Potential Energy 13.54724888 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 33 21 21 11 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:30:32 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Methane + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:31 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H1 0.88263 0.62411 0.00000 + 3 H2 0.00000 -0.62411 0.88263 + 4 H1 -0.88263 0.62411 0.00000 + 5 H2 0.00000 -0.62411 -0.88263 + -------------------------------------------- + Nuclear repulsion energy = 13.547249 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 30 20 20 11 + Deleted orbitals 0 0 0 0 + Total number of orbitals 33 21 21 11 + Number of basis functions 33 21 21 11 + + Molecular charge 0.000 + + + Reaction Field calculation: the Kirkwood model + Dielectric Constant : 0.800E+02 + Eps_opt : 0.100E+01 + Radius of Cavity(au): 0.475E+01 + l_Max : 4 + Calculation type : equilibrium + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -40.21187042 -59.16470281 15.80661146 0.00E+00 0.88E-04 0.83E-04 0.64E+01 0.31E+02 NoneDa 1. + 2 -40.21187046 -59.16583517 15.80774378 -0.39E-07* 0.29E-04 0.24E-04 0.13E-02 0.99E-02 Damp 1. + 3 -40.21187046 -59.16541985 15.80732845 -0.31E-08* 0.17E-04 0.24E-04 0.32E-03 0.22E-03 QNRc2D 1. + 4 -40.21187046 -59.16559349 15.80750210 -0.44E-09 0.48E-05 0.32E-05 0.36E-04 0.77E-05 QNRc2D 1. + + Convergence after 4 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -40.2118704616 + One-electron energy -59.1655934907 + Two-electron energy 15.8075020969 + Nuclear repulsion energy 3.1462209323 + Kinetic energy (interpolated) 40.2090583914 + Virial theorem 1.0000699362 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000031511 + + Multipole analysis of the contributions to the dielectric solvation energy + + -------------------------------------- + l dE + -------------------------------------- + 0 0.0000000000 + 1 0.0000000000 + 2 0.0000000000 + 3 -0.0001526658 + 4 -0.0000399382 + -------------------------------------- + + + Total Multipole Moments (cartesian) + ----------------------------------- + -0.39080E-13 + -0.37788E-18 0.16284E-08 0.66678E-17 + -0.61763E+01 -0.34808E-17 -0.27211E-19 -0.61763E+01 -0.13533E-19 -0.61763E+01 + -0.54066E-19 0.10654E+01 -0.67796E-20 -0.14082E-16 0.86737E-18 0.40352E-18 0.26010E-07 + -0.17348E-17 -0.10654E+01 -0.43368E-18 + -0.40323E+02 0.74402E-17 -0.54634E-19 -0.12712E+02 -0.10668E-15 -0.14900E+02 -0.41199E-18 + -0.20289E-19 -0.90887E-18 -0.26840E-19 -0.42511E+02 0.44577E-15 -0.12712E+02 -0.69389E-17 + -0.40323E+02 + ----------------------------------- + + + Total Electric Field (cartesian) + -------------------------------- + -0.81245E-14 + -0.34603E-20 0.14911E-10 0.61057E-19 + 0.57862E-08 -0.42293E-20 -0.33062E-22 -0.11583E-07 -0.16443E-22 0.57969E-08 + 0.36697E-21 0.14329E-03 0.57597E-22 -0.15246E-20 0.23331E-21 0.42366E-21 0.56338E-12 + -0.17480E-21 -0.14329E-03 0.39067E-22 + 0.15209E-05 0.66964E-22 -0.15319E-24 0.18250E-04 -0.64271E-20 -0.27376E-04 -0.42180E-22 + -0.23984E-24 -0.74353E-22 0.23313E-24 -0.60835E-05 0.42175E-20 0.18250E-04 -0.20751E-20 + 0.15209E-05 + ----------------------------------- + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 + Energy -11.1988 -0.9437 -0.5443 0.1909 0.2922 0.3671 0.6879 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 0.9996 -0.0153 0.0000 -0.0048 0.0000 0.0000 0.0000 + 2 C 2s 0.0033 0.7788 0.0000 -0.4421 0.0000 0.0000 0.0000 + 3 C *s 0.0016 -0.0199 0.0000 0.0092 0.0000 0.0000 0.0000 + 4 C *s 0.0024 -0.0934 0.0000 -2.5716 0.0000 0.0000 -0.0001 + 5 C 2py 0.0000 0.0000 0.6635 0.0000 -0.4641 -0.2283 0.0000 + 6 C *py 0.0000 0.0000 -0.0397 0.0000 0.0263 0.7131 0.0000 + 7 C *py 0.0000 0.0000 -0.0674 0.0000 -1.1693 2.4587 0.0000 + 8 C *d0 0.0000 0.0000 -0.0156 0.0000 -0.0112 0.0015 0.0075 + 9 C *d0 0.0000 0.0000 -0.0212 0.0000 -0.0105 -0.4722 0.0252 + 10 C *d2+ 0.0000 0.0000 0.0090 0.0000 0.0065 -0.0009 0.0130 + 11 C *d2+ 0.0000 0.0000 0.0122 0.0000 0.0061 0.2726 0.0436 + 12 C *f3- 0.0006 0.0059 0.0004 -0.0058 0.0034 0.0427 0.0000 + 13 C *f1- -0.0007 -0.0077 0.0003 0.0075 0.0026 0.0330 0.0000 + 14 H1 1s 0.0008 0.4920 0.6010 0.0061 0.0823 -0.1552 0.0000 + 15 H1 *s -0.0013 -0.1256 -0.0816 0.1017 -0.0873 -1.6241 0.0001 + 16 H1 *s -0.0014 -0.1768 -0.1562 1.3426 2.0752 -0.6008 0.0000 + 17 H1 *px 0.0004 -0.0092 -0.0135 0.0124 0.0171 0.0119 -0.0291 + 18 H1 *px 0.0003 -0.0006 -0.0135 -0.0719 -0.0019 0.3481 0.3777 + 19 H1 *py 0.0003 -0.0065 -0.0024 0.0088 0.0030 0.0357 0.0411 + 20 H1 *py 0.0002 -0.0004 0.0039 -0.0508 -0.0096 0.1850 -0.5342 + 21 H1 *d2- -0.0003 0.0011 0.0018 0.0030 -0.0009 -0.0223 0.0130 + 22 H1 *d0 0.0002 -0.0007 -0.0016 -0.0018 0.0002 0.0300 0.0142 + 23 H1 *d2+ -0.0001 0.0004 0.0030 0.0011 -0.0030 -0.0082 -0.0120 + 24 H2 1s 0.0008 0.4920 -0.6010 0.0061 -0.0823 0.1552 0.0000 + 25 H2 *s -0.0013 -0.1256 0.0816 0.1017 0.0873 1.6241 0.0001 + 26 H2 *s -0.0014 -0.1768 0.1562 1.3426 -2.0752 0.6008 0.0000 + 27 H2 *py -0.0003 0.0065 -0.0024 -0.0088 0.0030 0.0357 -0.0411 + 28 H2 *py -0.0002 0.0004 0.0039 0.0508 -0.0096 0.1850 0.5342 + 29 H2 *pz 0.0004 -0.0092 0.0135 0.0124 -0.0171 -0.0119 -0.0291 + 30 H2 *pz 0.0003 -0.0006 0.0135 -0.0719 0.0019 -0.3481 0.3777 + 31 H2 *d1- 0.0003 -0.0011 0.0018 -0.0030 -0.0009 -0.0223 -0.0130 + 32 H2 *d0 -0.0002 0.0007 -0.0034 0.0018 0.0027 0.0221 -0.0175 + 33 H2 *d2+ 0.0001 -0.0004 -0.0001 -0.0011 0.0013 -0.0219 0.0063 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.5443 0.2922 0.3672 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2px 0.6635 0.4641 -0.2283 + 2 C *px -0.0397 -0.0263 0.7131 + 3 C *px -0.0674 1.1693 2.4588 + 4 C *d2- 0.0181 -0.0129 -0.0017 + 5 C *d2- 0.0244 -0.0121 0.5453 + 6 C *f1+ -0.0005 0.0039 -0.0496 + 7 C *f3+ -0.0002 0.0017 -0.0213 + 8 H1 1s 0.8500 -0.1163 -0.2195 + 9 H1 *s -0.1154 0.1235 -2.2969 + 10 H1 *s -0.2209 -2.9348 -0.8498 + 11 H1 *px -0.0120 -0.0150 0.0441 + 12 H1 *px -0.0057 0.0109 0.4311 + 13 H1 *py -0.0135 -0.0171 0.0119 + 14 H1 *py -0.0135 0.0019 0.3481 + 15 H1 *d2- 0.0041 0.0023 -0.0459 + 16 H1 *d0 -0.0021 -0.0016 0.0165 + 17 H1 *d2+ -0.0002 -0.0011 -0.0160 + 18 H2 *px 0.0072 0.0091 0.0273 + 19 H2 *px 0.0134 0.0083 -0.0611 + 20 H2 *d2- 0.0016 0.0011 -0.0143 + 21 H2 *d1+ -0.0022 -0.0030 -0.0096 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.5443 0.2922 0.3672 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C 2pz 0.6635 -0.4641 -0.2283 + 2 C *pz -0.0397 0.0263 0.7131 + 3 C *pz -0.0674 -1.1693 2.4588 + 4 C *d1- -0.0181 -0.0129 0.0017 + 5 C *d1- -0.0244 -0.0121 -0.5453 + 6 C *f0 0.0001 0.0011 0.0135 + 7 C *f2+ -0.0005 -0.0041 -0.0522 + 8 H1 *pz 0.0072 -0.0091 0.0273 + 9 H1 *pz 0.0134 -0.0083 -0.0611 + 10 H1 *d1- -0.0016 0.0011 0.0143 + 11 H1 *d1+ -0.0022 0.0030 -0.0096 + 12 H2 1s 0.8500 0.1163 -0.2195 + 13 H2 *s -0.1154 -0.1235 -2.2969 + 14 H2 *s -0.2209 2.9348 -0.8498 + 15 H2 *py 0.0135 -0.0171 -0.0119 + 16 H2 *py 0.0135 0.0019 -0.3481 + 17 H2 *pz -0.0120 0.0150 0.0441 + 18 H2 *pz -0.0057 -0.0109 0.4311 + 19 H2 *d1- -0.0041 0.0023 0.0459 + 20 H2 *d0 0.0009 0.0001 -0.0221 + 21 H2 *d2+ -0.0020 0.0019 0.0063 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 + Energy 0.6879 + Occ. No. 0.0000 + + 1 C *d1+ 0.0150 + 2 C *d1+ 0.0503 + 3 C *f2- 0.0000 + 4 H1 *pz -0.0504 + 5 H1 *pz 0.6542 + 6 H1 *d1- -0.0224 + 7 H1 *d1+ -0.0033 + 8 H2 *px -0.0504 + 9 H2 *px 0.6542 + 10 H2 *d2- 0.0224 + 11 H2 *d1+ -0.0033 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H1 H2 + 1s 1.9992 1.3934 1.3934 + 2s 1.5228 0.0000 0.0000 + 2px 1.2351 0.0000 0.0000 + 2pz 1.2351 0.0000 0.0000 + 2py 1.2351 0.0000 0.0000 + *s -0.1928 -0.5600 -0.5600 + *px -0.1771 0.0081 0.0076 + *pz -0.1771 0.0076 0.0081 + *py -0.1771 0.0079 0.0079 + *d2+ 0.0049 0.0006 0.0002 + *d1+ 0.0000 0.0004 0.0004 + *d0 0.0146 0.0002 0.0006 + *d1- 0.0194 0.0002 0.0005 + *d2- 0.0194 0.0005 0.0002 + *f3+ 0.0000 0.0000 0.0000 + *f2+ 0.0001 0.0000 0.0000 + *f1+ 0.0001 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0016 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0010 0.0000 0.0000 + Total 6.5644 0.8589 0.8589 + + N-E -0.5644 0.1411 0.1411 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -8.3073 XY= 0.0000 XZ= 0.0000 YY= -8.3074 + YZ= 0.0000 ZZ= -8.3073 + In traceless form (Debye*Ang) + XX= 0.0000 XY= 0.0000 XZ= 0.0000 YY= 0.0000 + YZ= 0.0000 ZZ= 0.0000 +--- Stop Module: last_energy at Fri Oct 7 14:30:33 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:30:34 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:30:34 2016 /rc=0 --- diff --git a/test/examples/test025.input.out b/test/examples/test025.input.out new file mode 100644 index 0000000000000000000000000000000000000000..d76b1138e7ee56a4634d93153e1d54ddc8063f0b --- /dev/null +++ b/test/examples/test025.input.out @@ -0,0 +1,581 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test025.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test025.input.5926 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:30:34 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + acetaldehyde + Basis set + H.ANO-S...2s. + H1 0.0151760290 0.0000088544 -2.9110013387 + H2 -2.0873396672 0.0000037621 2.5902220967 + H3 -3.4601725077 -1.6628370597 0.0320271859 + H4 -3.4601679801 1.6628382651 0.0320205364 + End of basis + Basis set + C.ANO-S...3s2p. + C5 0.1727682300 -0.0000045651 -0.8301598059 + C6 -2.3763311896 0.0000001634 0.5600567139 + End of basis + Basis set + O.ANO-S...3s2p. + O 2.2198078005 0.0000024315 0.2188182082 + End of basis + RF-Input + PCM-model + End of RF-Input + &SCF &END + Title + aceton + ITERATIONS + 50 + Occupied + 12 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:30:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:30:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Reaction Field integrals (PCM) + Two-Electron Repulsion integrals + + Title: + acetaldehyde + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.ANO-S...2S...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + Basis set label:C.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:O.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.015176 0.000009 -2.911001 0.008031 0.000005 -1.540436 + 2 H2 -2.087340 0.000004 2.590222 -1.104573 0.000002 1.370687 + 3 H3 -3.460173 -1.662837 0.032027 -1.831044 -0.879935 0.016948 + 4 H4 -3.460168 1.662838 0.032021 -1.831042 0.879936 0.016945 + 5 C5 0.172768 -0.000005 -0.830160 0.091425 -0.000002 -0.439302 + 6 C6 -2.376331 0.000000 0.560057 -1.257500 0.000000 0.296369 + 7 O 2.219808 0.000002 0.218818 1.174672 0.000001 0.115794 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 H3 4 H4 5 C5 6 C6 + 1 H1 0.000000 + 2 H2 5.889315 0.000000 + 3 H3 4.848146 3.345754 0.000000 + 4 H4 4.848133 3.345754 3.325675 0.000000 + 5 C5 2.086801 4.099646 4.087375 4.087374 0.000000 + 6 C6 4.215157 2.050631 2.053912 2.053912 2.903551 0.000000 + 7 O 3.828338 4.916816 5.921326 5.921321 2.300158 4.608789 + + 7 O + 7 O 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 H3 4 H4 5 C5 6 C6 + 1 H1 0.000000 + 2 H2 3.116491 0.000000 + 3 H3 2.565528 1.770497 0.000000 + 4 H4 2.565522 1.770497 1.759872 0.000000 + 5 C5 1.104287 2.169439 2.162946 2.162945 0.000000 + 6 C6 2.230565 1.085147 1.086883 1.086883 1.536493 0.000000 + 7 O 2.025869 2.601867 3.133431 3.133428 1.217191 2.438866 + + 7 O + 7 O 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 5 C5 6 C6 114.28 + 1 H1 5 C5 7 O 121.46 + 6 C6 5 C5 7 O 124.26 + 2 H2 6 C6 3 H3 109.20 + 2 H2 6 C6 4 H4 109.20 + 2 H2 6 C6 5 C5 110.51 + 3 H3 6 C6 4 H4 108.11 + 3 H3 6 C6 5 C5 109.89 + 4 H4 6 C6 5 C5 109.89 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 1 H1 5 C5 6 C6 2 H2 114.28 110.51 -180.00 + 1 H1 5 C5 6 C6 3 H3 114.28 109.89 59.42 + 1 H1 5 C5 6 C6 4 H4 114.28 109.89 -59.42 + 2 H2 6 C6 5 C5 7 O 110.51 124.26 0.00 + 3 H3 6 C6 5 C5 7 O 109.89 124.26 -120.58 + 4 H4 6 C6 5 C5 7 O 109.89 124.26 120.58 + + + Nuclear Potential Energy 69.04776381 au + + + Basis set specifications : + Symmetry species a + Basis functions 35 + +--- Stop Module: seward at Fri Oct 7 14:30:36 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:30:36 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:30:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + acetaldehyde + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:34 2016 + + + Title: + aceton + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00803 0.00000 -1.54044 + 2 H2 -1.10457 0.00000 1.37069 + 3 H3 -1.83104 -0.87994 0.01695 + 4 H4 -1.83104 0.87994 0.01694 + 5 C5 0.09143 0.00000 -0.43930 + 6 C6 -1.25750 0.00000 0.29637 + 7 O 1.17467 0.00000 0.11579 + -------------------------------------------- + Nuclear repulsion energy = 69.047764 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 12 + Secondary orbitals 23 + Deleted orbitals 0 + Total number of orbitals 35 + Number of basis functions 35 + + Molecular charge 0.000 + + + Polarizable Continuum Model (PCM) activated + Solvent: + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -152.30995740 -227.93322438 63.02214239 0.00E+00 0.61E+00* 0.17E+00* 0.65E+01 0.27E+02 NoneDa 2. + 2 -152.66375462 -230.94941007 65.68453086 -0.35E+00* 0.43E+00* 0.17E+00* 0.29E+01 0.29E+01 Damp 2. + 3 -152.76767651 -231.92622240 66.55742131 -0.10E+00* 0.12E+00* 0.81E-01* 0.11E+01 0.63E+00 Damp 2. + 4 -152.85589394 -230.64951090 65.19249237 -0.88E-01* 0.10E+00* 0.81E-01* 0.40E+00 0.53E+00 QNRc2D 1. + 5 -152.86742929 -231.13188375 65.66332988 -0.12E-01* 0.94E-02* 0.34E-02* 0.91E-01 0.92E-01 QNRc2D 2. + 6 -152.86765870 -231.14234801 65.67356473 -0.23E-03* 0.74E-02* 0.16E-02* 0.39E-01 0.22E-01 QNRc2D 2. + 7 -152.86771171 -231.13721420 65.66837791 -0.53E-04* 0.13E-02* 0.44E-03* 0.96E-02 0.63E-02 QNRc2D 2. + 8 -152.86771414 -231.14316807 65.67432935 -0.24E-05* 0.54E-03* 0.12E-03 0.50E-02 0.33E-02 QNRc2D 1. + 9 -152.86771453 -231.14115446 65.67231534 -0.39E-06* 0.11E-03* 0.29E-04 0.14E-02 0.72E-03 QNRc2D 2. + 10 -152.86771455 -231.14080662 65.67196749 -0.17E-07* 0.19E-04 0.64E-05 0.24E-03 0.53E-04 QNRc2D 1. + 11 -152.86771455 -231.14096071 65.67212158 -0.60E-09 0.50E-05 0.19E-05 0.57E-04 0.34E-04 QNRc2D 2. + + Convergence after 11 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -152.8677145509 + One-electron energy -231.1409607138 + Two-electron energy 65.6721215800 + Nuclear repulsion energy 12.6011245828 + Kinetic energy (interpolated) 153.0726253523 + Virial theorem 0.9986613491 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000019325 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.5735 -11.3713 -11.2429 -1.4312 -1.0192 -0.8150 -0.6872 -0.6333 -0.6080 -0.5610 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 H1 1s 0.0006 0.0008 -0.0002 -0.0089 -0.0951 -0.2069 -0.1737 0.0535 0.0000 -0.1395 + 2 H1 2s 0.0003 -0.0001 -0.0002 0.0279 0.0002 0.1194 0.0422 -0.0060 0.0000 0.0245 + 3 H2 1s 0.0004 0.0000 -0.0011 -0.0101 -0.1363 0.1287 0.0069 -0.1514 0.0000 -0.4004 + 4 H2 2s 0.0003 0.0001 -0.0002 -0.0048 0.0350 -0.0398 -0.0309 0.0291 0.0000 0.0814 + 5 H3 1s -0.0001 0.0001 -0.0011 -0.0098 -0.1496 0.0822 -0.1346 -0.0910 0.2749 0.1946 + 6 H3 2s -0.0001 0.0002 -0.0003 -0.0038 0.0312 -0.0361 0.0180 0.0110 -0.0631 -0.0461 + 7 H4 1s -0.0001 0.0001 -0.0011 -0.0098 -0.1496 0.0822 -0.1346 -0.0910 -0.2750 0.1946 + 8 H4 2s -0.0001 0.0002 -0.0003 -0.0038 0.0312 -0.0361 0.0180 0.0110 0.0631 -0.0461 + 9 C5 1s -0.0002 0.9997 0.0021 0.0429 0.0156 0.0133 -0.0007 0.0052 0.0000 -0.0046 + 10 C5 2s -0.0010 -0.0002 -0.0013 -0.2859 -0.2970 -0.5239 0.1635 0.1045 0.0000 -0.0491 + 11 C5 3s -0.0006 -0.0023 -0.0006 0.0613 0.0229 0.0326 -0.0176 0.0442 0.0000 -0.0215 + 12 C5 2px 0.0005 0.0012 0.0006 -0.1514 0.1870 -0.0092 -0.0073 -0.4345 0.0000 0.0565 + 13 C5 3px 0.0003 -0.0002 0.0003 0.0743 -0.0640 -0.0098 -0.0395 0.1411 0.0000 -0.0342 + 14 C5 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2828 0.0000 + 15 C5 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0558 0.0000 + 16 C5 2pz 0.0005 0.0001 -0.0005 -0.0505 -0.0378 0.2956 0.4149 0.0379 0.0000 0.1713 + 17 C5 3pz 0.0004 -0.0005 -0.0004 0.0686 -0.0109 -0.0012 -0.1055 0.0179 0.0000 -0.0326 + 18 C6 1s 0.0000 0.0025 -0.9995 0.0019 0.0502 -0.0156 0.0008 -0.0036 0.0000 0.0001 + 19 C6 2s 0.0002 0.0016 0.0008 -0.0610 -0.5360 0.2445 -0.0881 -0.1070 0.0000 -0.0051 + 20 C6 3s 0.0001 0.0008 0.0033 -0.0048 0.0645 -0.0191 -0.0041 -0.0118 0.0000 0.0008 + 21 C6 2px 0.0000 0.0010 0.0001 -0.0455 -0.0292 -0.1422 0.2384 0.2291 0.0000 -0.2813 + 22 C6 3px 0.0000 0.0007 0.0002 -0.0168 0.0248 0.0084 -0.0587 -0.0697 0.0000 0.0310 + 23 C6 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5017 0.0000 + 24 C6 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 + 25 C6 2pz -0.0005 -0.0004 0.0000 0.0054 0.0302 0.1180 0.0963 -0.2284 0.0000 -0.5165 + 26 C6 3pz -0.0004 -0.0001 -0.0002 -0.0117 -0.0117 -0.0271 0.0155 0.0304 0.0000 0.0576 + 27 O 1s -1.0000 -0.0003 0.0000 0.0215 0.0022 0.0122 -0.0182 0.0193 0.0000 -0.0034 + 28 O 2s -0.0008 0.0005 0.0001 -0.7364 0.2439 0.3844 -0.3305 0.3009 0.0000 -0.0444 + 29 O 3s 0.0003 0.0000 0.0000 0.0202 0.0110 0.0342 -0.0472 0.0501 0.0000 -0.0112 + 30 O 2px 0.0010 -0.0003 0.0000 0.1433 0.0426 0.1467 -0.5098 0.2808 0.0000 -0.2544 + 31 O 3px -0.0010 0.0004 0.0000 -0.0667 -0.0036 -0.0122 0.0458 -0.0427 0.0000 0.0118 + 32 O 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3604 0.0000 + 33 O 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0000 + 34 O 2pz 0.0004 -0.0001 0.0000 0.0689 -0.0114 0.2006 0.1807 0.5122 0.0000 0.0261 + 35 O 3pz -0.0006 0.0002 0.0001 -0.0366 0.0074 -0.0352 0.0049 -0.0229 0.0000 0.0026 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.5186 -0.4372 0.1116 0.1318 0.1679 0.2132 0.2652 0.2958 0.3193 0.3268 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s 0.0000 -0.3883 0.0001 -0.3763 -0.2020 0.2842 0.0001 0.8023 0.0003 -0.1841 + 2 H1 2s 0.0000 -0.0058 0.0001 -0.3434 -0.1849 0.2215 0.0000 0.5689 0.0002 -0.0697 + 3 H2 1s 0.0000 -0.0946 0.0000 -0.5580 0.1006 0.5046 0.0000 -0.3734 0.0007 -2.2511 + 4 H2 2s 0.0000 0.0024 0.0000 -0.4143 0.0842 0.1521 0.0000 -0.2257 0.0004 -1.1514 + 5 H3 1s -0.2197 -0.0689 -0.2921 -0.6761 -0.1482 -0.3169 -0.2839 -0.5913 2.2606 1.0140 + 6 H3 2s 0.0445 0.0055 -0.0768 -0.4800 -0.0446 -0.1291 -0.0095 -0.2393 1.2674 0.5587 + 7 H4 1s 0.2197 -0.0690 0.2919 -0.6761 -0.1483 -0.3172 0.2838 -0.5915 -2.2613 1.0124 + 8 H4 2s -0.0445 0.0055 0.0767 -0.4800 -0.0447 -0.1292 0.0094 -0.2394 -1.2678 0.5578 + 9 C5 1s 0.0000 -0.0002 0.0000 0.0485 0.1744 -0.1329 0.0000 0.1255 0.0000 -0.0326 + 10 C5 2s 0.0000 0.0190 0.0000 0.3523 1.2197 -0.9478 0.0000 0.8062 0.0000 -0.2250 + 11 C5 3s 0.0000 -0.0083 0.0000 0.1329 0.4759 -0.3248 0.0000 0.2582 -0.0001 -0.0008 + 12 C5 2px 0.0000 -0.1795 -0.0002 -0.0939 -0.8628 -0.5674 0.0000 0.4511 0.0002 -0.6154 + 13 C5 3px 0.0000 0.0052 -0.0002 -0.0982 -0.6953 -0.5558 0.0000 0.7394 0.0001 -0.4440 + 14 C5 2py -0.3285 0.0001 -1.1930 0.0000 0.0001 0.0000 0.4650 0.0000 -0.7957 -0.0003 + 15 C5 3py 0.0616 0.0000 -0.5622 0.0000 0.0000 -0.0001 -0.1702 -0.0001 -1.1111 -0.0003 + 16 C5 2pz 0.0001 0.2823 0.0001 -0.4156 0.2100 -0.1117 0.0001 0.8066 0.0005 -0.9616 + 17 C5 3pz 0.0000 -0.0264 0.0001 -0.2141 0.3994 -0.3702 0.0001 0.3077 0.0006 -1.2588 + 18 C6 1s 0.0000 0.0069 0.0000 0.2012 -0.1555 -0.0069 0.0000 0.1223 0.0000 0.0271 + 19 C6 2s 0.0000 0.1576 -0.0001 1.4525 -1.1053 -0.0103 0.0000 0.7130 -0.0001 0.1658 + 20 C6 3s 0.0000 0.0159 0.0000 0.5756 -0.4463 -0.0242 0.0000 0.2982 0.0000 0.0607 + 21 C6 2px 0.0000 0.3452 -0.0001 -0.3709 -0.6957 -0.0005 0.0000 -1.0964 -0.0003 0.8796 + 22 C6 3px 0.0000 -0.0173 -0.0001 -0.1766 -0.7326 -0.1859 0.0000 -1.3081 -0.0002 0.7636 + 23 C6 2py 0.3642 0.0000 0.1355 0.0000 0.0000 0.0001 -0.3831 0.0001 2.3651 0.0008 + 24 C6 3py -0.0198 0.0000 0.0731 0.0000 0.0001 0.0001 -0.9715 0.0001 1.9899 0.0006 + 25 C6 2pz 0.0000 -0.1705 0.0000 0.2277 0.2924 -0.2754 0.0000 0.1368 -0.0007 2.0010 + 26 C6 3pz 0.0000 0.0225 0.0000 0.1583 0.3501 -0.4836 0.0000 -0.0867 -0.0006 2.0514 + 27 O 1s 0.0000 0.0013 0.0000 0.0322 0.0415 0.1055 0.0000 -0.0786 0.0000 0.0891 + 28 O 2s 0.0000 0.0093 0.0001 0.2756 0.3415 0.8161 0.0000 -0.5496 -0.0002 0.6208 + 29 O 3s 0.0000 0.0030 0.0000 0.0861 0.1175 0.2787 0.0000 -0.2003 -0.0001 0.2385 + 30 O 2px 0.0000 0.3998 0.0000 -0.0446 0.1408 -0.1812 0.0000 0.1162 0.0001 -0.0891 + 31 O 3px 0.0000 0.0473 0.0000 -0.0438 0.0527 -0.1875 0.0000 0.1517 0.0001 -0.2058 + 32 O 2py -0.7051 0.0000 0.8168 0.0000 -0.0001 0.0000 -0.1034 0.0000 0.1300 0.0001 + 33 O 3py -0.0499 0.0000 0.3381 0.0000 0.0000 0.0000 -0.0938 0.0000 0.1872 0.0001 + 34 O 2pz -0.0001 -0.7580 -0.0001 0.1341 -0.1200 -0.0944 0.0000 0.1316 -0.0001 0.0137 + 35 O 3pz 0.0000 -0.0882 0.0000 0.0486 -0.1049 -0.0582 0.0000 0.0256 0.0000 -0.0818 + + Orbital 21 22 23 24 + Energy 0.3546 0.4169 0.4642 0.5930 + Occ. No. 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s 0.4259 0.0009 -3.3518 -0.2269 + 2 H1 2s 0.3519 0.0004 -1.7495 0.1394 + 3 H2 1s 1.5904 -0.0003 1.0727 -0.1624 + 4 H2 2s 1.1140 -0.0002 0.5466 -0.0697 + 5 H3 1s -1.0170 -0.8018 0.6549 -0.2323 + 6 H3 2s -0.6370 -0.6176 0.4532 -0.1373 + 7 H4 1s -1.0169 0.8015 0.6550 -0.2323 + 8 H4 2s -0.6369 0.6174 0.4532 -0.1373 + 9 C5 1s -0.0480 0.0000 0.1428 0.1094 + 10 C5 2s -0.4051 -0.0003 1.0650 1.0768 + 11 C5 3s -0.1768 -0.0001 0.4576 0.3483 + 12 C5 2px -0.0453 -0.0002 0.5091 -0.8445 + 13 C5 3px 0.1173 -0.0002 0.7435 -0.3617 + 14 C5 2py 0.0000 -0.0535 -0.0001 0.0000 + 15 C5 3py 0.0000 -0.9662 -0.0003 0.0000 + 16 C5 2pz 0.0569 0.0006 -2.4180 0.4257 + 17 C5 3pz -0.2050 0.0005 -2.1022 -0.1111 + 18 C6 1s 0.0549 0.0000 -0.0173 -0.0762 + 19 C6 2s 0.3485 0.0000 -0.2051 -0.6163 + 20 C6 3s 0.1085 0.0000 0.0294 0.0862 + 21 C6 2px -0.6939 -0.0001 0.6594 -0.8039 + 22 C6 3px -0.4058 -0.0001 0.5858 0.3939 + 23 C6 2py -0.0001 -0.3611 0.0001 0.0000 + 24 C6 3py 0.0000 0.3793 0.0002 0.0000 + 25 C6 2pz -0.9514 0.0001 -0.1484 0.5044 + 26 C6 3pz -0.0643 0.0000 -0.0408 -0.0171 + 27 O 1s 0.0237 0.0000 0.0133 -0.0070 + 28 O 2s 0.1799 0.0000 0.1033 -0.1074 + 29 O 3s 0.0430 0.0000 0.0584 0.0380 + 30 O 2px -0.1461 0.0001 -0.2823 0.3067 + 31 O 3px -0.0262 0.0001 -0.2830 0.0262 + 32 O 2py 0.0000 0.0124 0.0000 0.0000 + 33 O 3py 0.0000 -0.1351 -0.0001 0.0000 + 34 O 2pz -0.0613 -0.0001 0.5238 -0.1238 + 35 O 3pz 0.0423 -0.0001 0.0890 0.0083 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 H3 H4 C5 C6 O + 1s 0.7627 0.7959 0.7903 0.7903 1.9996 1.9993 2.0001 + 2s 0.0248 0.0385 0.0410 0.0410 1.2054 1.1727 1.8594 + 2px 0.0000 0.0000 0.0000 0.0000 0.7732 0.9828 1.4200 + 2pz 0.0000 0.0000 0.0000 0.0000 1.0620 1.0996 1.8051 + 2py 0.0000 0.0000 0.0000 0.0000 0.6083 1.1490 1.4290 + 3s 0.0000 0.0000 0.0000 0.0000 0.0234 -0.0118 -0.0075 + 3px 0.0000 0.0000 0.0000 0.0000 0.1189 0.0229 -0.0014 + 3pz 0.0000 0.0000 0.0000 0.0000 0.0493 0.0055 -0.0392 + 3py 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0087 0.0110 + Total 0.7875 0.8344 0.8313 0.8313 5.8277 6.4113 8.4765 + + N-E 0.2125 0.1656 0.1687 0.1687 0.1723 -0.4113 -0.4765 + + Total electronic charge= 24.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 H2 H3 H4 C5 C6 O + Nuclear 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 + Electronic -0.8777 -0.8575 -0.8427 -0.8427 -5.6773 -6.4044 -8.4978 + + Total 0.1223 0.1425 0.1573 0.1573 0.3227 -0.4044 -0.4978 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + H1 C5 1.000 | H2 C6 0.985 + C5 O 1.000 | H3 C6 0.990 + C5 C6 1.000 | H4 C6 0.990 + ------------------------------------------------------------------------------------- + Atom A Atom B Atom C Bond Order + H1 C5 O 0.992 + ------------------------------------------------------------------------------------- + NBO located 8.000 core electrons. + NBO located 1.947 lone pair electrons. + NBO located 13.914 electrons involved in 7 bonds. + The remaining 0.140 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -4.2966 Y= 0.0001 Z= -1.7071 Total= 4.6233 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -23.1238 XY= 0.0001 XZ= -0.9063 YY= -18.4948 + YZ= -0.0001 ZZ= -17.9276 + In traceless form (Debye*Ang) + XX= -4.9126 XY= 0.0001 XZ= -1.3595 YY= 2.0309 + YZ= -0.0002 ZZ= 2.8817 + +--- Stop Module: scf at Fri Oct 7 14:30:39 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:30:40 2016 /rc=0 --- +--- Module auto spent 6 seconds diff --git a/test/examples/test026.input.out b/test/examples/test026.input.out new file mode 100644 index 0000000000000000000000000000000000000000..00c9478f8ebd8147b779844804d33570996388ca --- /dev/null +++ b/test/examples/test026.input.out @@ -0,0 +1,969 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test026.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test026.input.5440 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:30:40 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + formaldehyde + Symmetry + x y + Basis set + H.STO-3G.... + H1 0.000000 0.924258 -1.100293 /Angstrom + End of basis + Basis set + C.STO-3G.... + C3 0.000000 0.000000 -0.519589 /Angstrom + End of basis + Basis set + O.STO-3G.... + O 0.000000 0.000000 0.664765 /Angstrom + End of basis + RF-input + PCM-model + solvent + water + end of rf-input + &SCF &END + Title + formaldehyde + ITERATIONS + 50 + Occupied + 5 1 2 0 + &RASSCF &END + Title + h2co + nActEl + 2 0 0 + Symmetry + 1 + Inactive + 5 0 2 0 + Ras2 + 0 1 0 0 + CiRoot + 1 1 + 1 + Iter + 100,20 + LumOrb + &CASPT2 &End + Maxiterations + 20 + Convergence + 1.0D-8 + RFPert + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:30:41 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:30:41 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Reaction Field integrals (PCM) + Two-Electron Repulsion integrals + + Title: + formaldehyde + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:O.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.746594 -2.079252 0.000000 0.924258 -1.100293 + 2 H1 0.000000 -1.746594 -2.079252 0.000000 -0.924258 -1.100293 + 3 C3 0.000000 0.000000 -0.981881 0.000000 0.000000 -0.519589 + 4 O 0.000000 0.000000 1.256224 0.000000 0.000000 0.664765 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 C3 4 O + 1 H1 0.000000 + 2 H1 3.493189 0.000000 + 3 C3 2.062721 2.062721 0.000000 + 4 O 3.765102 3.765102 2.238105 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 C3 4 O + 1 H1 0.000000 + 2 H1 1.848516 0.000000 + 3 C3 1.091545 1.091545 0.000000 + 4 O 1.992406 1.992406 1.184354 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 3 C3 2 H1 115.72 + 1 H1 3 C3 4 O 122.14 + 2 H1 3 C3 4 O 122.14 + + + Nuclear Potential Energy 31.80010140 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 7 2 3 0 + +--- Stop Module: seward at Fri Oct 7 14:30:41 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:30:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:30:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + formaldehyde + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:41 2016 + + + Title: + formaldehyde + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.92426 -1.10029 + 2 C3 0.00000 0.00000 -0.51959 + 3 O 0.00000 0.00000 0.66477 + 4 H1 0.00000 -0.92426 -1.10029 + -------------------------------------------- + Nuclear repulsion energy = 31.800101 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 5 1 2 0 + Secondary orbitals 2 1 1 0 + Deleted orbitals 0 0 0 0 + Total number of orbitals 7 2 3 0 + Number of basis functions 7 2 3 0 + + Molecular charge 0.000 + + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -112.08270728 -163.05857595 46.29353405 0.00E+00 0.69E+00* 0.24E+00* 0.56E+01 0.21E+02 NoneDa 0. + 2 -112.28453791 -162.33894551 45.37207298 -0.20E+00* 0.32E+00* 0.13E+00* 0.19E+01 0.12E+01 Damp 0. + 3 -112.33686064 -163.01639420 45.99719894 -0.52E-01* 0.19E+00* 0.71E-01* 0.33E+00 0.13E+00 Damp 0. + 4 -112.34943620 -162.72588028 45.69410946 -0.13E-01* 0.79E-01* 0.33E-01* 0.72E-01 0.37E-01 Damp 0. + 5 -112.35262558 -162.86659521 45.83163501 -0.32E-02* 0.27E-01* 0.33E-01* 0.14E-01 0.57E-02 QNRc2D 0. + 6 -112.35363423 -162.81834027 45.78237142 -0.10E-02* 0.19E-02* 0.12E-02* 0.21E-02 0.15E-02 QNRc2D 0. + 7 -112.35364526 -162.81571528 45.77973539 -0.11E-04* 0.21E-02* 0.70E-03* 0.15E-02 0.37E-03 QNRc2D 0. + 8 -112.35364957 -162.81335990 45.77737570 -0.43E-05* 0.69E-04* 0.41E-04 0.54E-03 0.14E-03 QNRc2D 0. + 9 -112.35364958 -162.81342164 45.77743743 -0.90E-08* 0.45E-05 0.32E-05 0.90E-04 0.36E-04 QNRc2D 0. + 10 -112.35364958 -162.81340130 45.77741710 -0.38E-10 0.30E-06 0.21E-06 0.52E-05 0.44E-05 QNRc2D 0. + + Convergence after 10 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -112.3536495837 + One-electron energy -162.8134013021 + Two-electron energy 45.7774170990 + Nuclear repulsion energy 4.6823346194 + Kinetic energy (interpolated) 111.4657332608 + Virial theorem 1.0079658232 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002146 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -20.3138 -11.1312 -1.3612 -0.8054 -0.5560 0.6449 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0004 -0.0093 -0.0445 -0.3706 0.2227 -1.2796 + 2 C3 1s -0.0005 0.9926 0.1269 0.1847 0.0295 -0.2030 + 3 C3 2s 0.0079 0.0333 -0.2746 -0.5737 -0.0837 1.2937 + 4 C3 2pz 0.0067 0.0008 -0.1627 0.2295 -0.4417 -0.4950 + 5 O 1s -0.9942 0.0000 0.2186 -0.1005 -0.0932 0.0239 + 6 O 2s -0.0267 -0.0060 -0.7577 0.4371 0.5015 -0.1312 + 7 O 2pz 0.0061 0.0014 0.1806 0.1752 0.6848 0.1997 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy -0.4626 0.2939 + Occ. No. 2.0000 0.0000 + + 1 C3 2px 0.6008 -0.8315 + 2 O 2px 0.6766 0.7710 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.6463 -0.3527 0.7561 + Occ. No. 2.0000 2.0000 0.0000 + + 1 H1 1s 0.4011 0.5244 -1.2037 + 2 C3 2py 0.5336 0.1950 1.1631 + 3 O 2py 0.4583 -0.8601 -0.3351 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 C3 O + 1s 0.9366 1.9937 1.9980 + 2s 0.0000 1.1281 1.8590 + 2px 0.0000 0.9031 1.0969 + 2pz 0.0000 0.8536 1.3571 + 2py 0.0000 1.0332 1.9040 + Total 0.9366 5.9116 8.2151 + + N-E 0.0634 0.0884 -0.2151 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.6279 Total= 1.6279 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0726 + XX= -10.3899 XY= 0.0000 XZ= 0.0000 YY= -10.4821 + YZ= 0.0000 ZZ= -11.1297 + In traceless form (Debye*Ang) + XX= 0.4160 XY= 0.0000 XZ= 0.0000 YY= 0.2777 + YZ= 0.0000 ZZ= -0.6936 +--- Stop Module: scf at Fri Oct 7 14:30:43 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:30:44 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:30:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + formaldehyde + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:41 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.92426 -1.10029 + 2 C3 0.00000 0.00000 -0.51959 + 3 O 0.00000 0.00000 0.66477 + 4 H1 0.00000 -0.92426 -1.10029 + -------------------------------------------- + Nuclear repulsion energy = 31.800101 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 14 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 7 + Number of active orbitals 1 + Number of secondary orbitals 4 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 5 0 2 0 + Active orbitals 0 1 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 1 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 2 1 1 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + Reaction field from state: 1 + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 2 1 -112.35364958 0.00E+00 0.18E-06 5 6 1 -0.42E-06 0.00 0.00 SX NO 0.00 + 2 1 2 1 -112.35364958 -0.18E-12 0.47E-07 5 6 1 -0.11E-06 0.00 0.00 SX NO 0.00 + 3 1 1 1 -112.35364958 -0.43E-13 0.00E+00 5 6 1 -0.31E-07 0.00 0.00 SX NO 0.00 + 4 1 1 1 -112.35364958 0.00E+00 0.00E+00 5 6 1 -0.31E-07 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 1 1 -112.35364958 0.00E+00 0.00E+00 5 6 1 -0.31E-07 0.00 0.00 SX NO 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -112.353650 + conf/sym 2 Coeff Weight + 1 2 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 2: 2.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 14 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 7 + Number of active orbitals 1 + Number of secondary orbitals 4 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 5 0 2 0 + Active orbitals 0 1 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 1 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 2 1 1 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + Reaction field from state: 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -112.35364958 + RASSCF energy for state 1 -112.35364958 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.000E+00 + Max non-diagonal density matrix element 0.000E+00 + Maximum BLB matrix element -0.306E-07 + (orbital pair 5, 6 in symmetry 1) + Norm of electronic gradient 0.520E-07 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -112.35364958 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 + Energy -20.3138 -11.1312 -1.3612 -0.8054 -0.5560 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 H1 1s -0.0004 -0.0093 -0.0445 -0.3706 0.2227 + 2 C3 1s -0.0005 0.9926 0.1269 0.1847 0.0295 + 3 C3 2s 0.0079 0.0333 -0.2746 -0.5737 -0.0837 + 4 C3 2pz 0.0067 0.0008 -0.1627 0.2295 -0.4417 + 5 O 1s -0.9942 0.0000 0.2186 -0.1005 -0.0932 + 6 O 2s -0.0267 -0.0060 -0.7577 0.4371 0.5015 + 7 O 2pz 0.0061 0.0014 0.1806 0.1752 0.6848 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy 0.0000 + Occ. No. 2.0000 + + 1 C3 2px 0.6008 + 2 O 2px 0.6766 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy -0.6463 -0.3527 + Occ. No. 2.0000 2.0000 + + 1 H1 1s 0.4011 0.5244 + 2 C3 2py 0.5336 0.1950 + 3 O 2py 0.4583 -0.8601 + + Von Neumann Entropy (Root 1) = 0.00000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 C3 O + 1s 0.9366 1.9937 1.9980 + 2s 0.0000 1.1281 1.8590 + 2px 0.0000 0.9031 1.0969 + 2pz 0.0000 0.8536 1.3571 + 2py 0.0000 1.0332 1.9040 + Total 0.9366 5.9116 8.2151 + + N-E 0.0634 0.0884 -0.2151 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.6279 Total= 1.6279 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0726 + XX= -10.3899 XY= 0.0000 XZ= 0.0000 YY= -10.4821 + YZ= 0.0000 ZZ= -11.1297 + In traceless form (Debye*Ang) + XX= 0.4160 XY= 0.0000 XZ= 0.0000 YY= 0.2777 + YZ= 0.0000 ZZ= -0.6936 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:30:45 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:30:46 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:30:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 1 + Number of secondary orbitals 4 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a closed shell RHF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 2 0 0 0 + Inactive orbitals 3 0 2 0 + Active orbitals 0 1 0 0 + Secondary orbitals 2 1 1 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + + Reaction field specifications: + ------------------------------ + + An external reaction field was determined previously and added to the one-electron hamiltonian. + It will not be reevaluated even though dynamic correlation may change the density. + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100022 + MKRHS : 100095 + SIGMA : 100438 + DIADNS: 90 + PRPCTL: 100690 + Available workspace: 262143975 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 133 + After reduction: 103 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -112.3536495837 + E2 (Non-variational): -0.1109983720 + E2 (Variational): -0.1109983720 + Total energy: -112.4646479557 + Residual norm: 0.0000000034 + Reference weight: 0.95166 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0272807197 + One Inactive Excited: -0.0410415149 + Two Inactive Excited: -0.0426761375 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +BVATP 1 Mu1.0001 Se2.002 Se2.002 1.51315478 0.20027480 -0.13235579 -0.02650753 +BJATP 2 Mu2.0001 In1.004 Se2.002 Se1.006 2.20686665 0.07491487 -0.03394626 -0.00254308 +BJATP 2 Mu2.0001 In1.003 Se2.002 Se1.007 3.07804509 -0.12145853 0.03945963 -0.00479271 +BJATP 2 Mu2.0001 In1.005 Se2.002 Se1.007 2.27284635 -0.11052110 0.04862674 -0.00537428 +BJATP 2 Mu2.0001 In3.001 Se3.003 Se2.002 2.15898907 -0.06853910 0.03174592 -0.00217584 +BJATM 2 Mu2.0001 In1.003 Se2.002 Se1.007 3.07804509 -0.10798539 0.03508246 -0.00378839 +BJATM 2 Mu2.0001 In1.005 Se2.002 Se1.007 2.27284635 -0.17361755 0.07638772 -0.01326225 +BJATM 2 Mu2.0001 In3.001 Se3.003 Se2.002 2.15898907 0.08048039 -0.03727689 -0.00300006 +BJATM 2 Mu2.0001 In3.002 Se3.003 Se2.002 1.86536035 -0.07612940 0.04081217 -0.00310701 +BJAIP 1 Se1.006 In1.004 Se1.006 In1.004 2.90057852 0.08747476 -0.03015769 -0.00263804 +BJAIP 1 Se2.002 In1.004 Se2.002 In1.004 2.19868695 0.05762426 -0.02620849 -0.00151024 +BJAIP 1 Se1.007 In1.005 Se1.007 In1.005 3.03253792 0.09798053 -0.03230975 -0.00316573 +BJAIP 1 Se3.003 In3.001 Se3.003 In3.001 2.80482335 0.09009840 -0.03212266 -0.00289420 +BJAIP 1 Se1.006 In3.001 Se1.006 In3.002 2.28883590 0.05859996 -0.02560252 -0.00150031 +BJAIP 1 Se3.003 In3.002 Se3.003 In3.002 2.21756591 0.06480822 -0.02922494 -0.00189402 +BJAIP 3 Se1.006 In1.004 Se3.003 In3.001 2.85270093 -0.10314814 0.03615806 -0.00372964 +BJAIP 3 Se1.006 In1.004 Se3.003 In3.002 2.55907221 -0.07402071 0.02892482 -0.00214104 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 C3 O + 1s 0.9385 1.9937 1.9980 + 2s 0.0000 1.1297 1.8585 + 2px 0.0000 0.9096 1.0934 + 2pz 0.0000 0.8551 1.3523 + 2py 0.0000 1.0350 1.8977 + Total 0.9385 5.9232 8.1999 + + N-E 0.0615 0.0768 -0.1999 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.5224 Total= 1.5224 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0726 + XX= -10.3846 XY= 0.0000 XZ= 0.0000 YY= -10.5077 + YZ= 0.0000 ZZ= -11.1783 + In traceless form (Debye*Ang) + XX= 0.4584 XY= 0.0000 XZ= 0.0000 YY= 0.2737 + YZ= 0.0000 ZZ= -0.7321 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -112.46464796 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.00 0.01 + CASPT2 equations 0.01 0.20 + Properties 0.04 0.09 + Gradient/MS coupling 0.00 0.00 + Total time 0.05 0.30 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 30 1 2639392 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:30:46 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:30:47 2016 /rc=0 --- +--- Module auto spent 7 seconds diff --git a/test/examples/test027.input.out b/test/examples/test027.input.out new file mode 100644 index 0000000000000000000000000000000000000000..5c084bdfd5082c515e3206136ed7effdff8ae642 --- /dev/null +++ b/test/examples/test027.input.out @@ -0,0 +1,1484 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test027.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test027.input.20323 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:30:47 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + formaldehyde + Symmetry + x y + Basis set + H.STO-3G.... + H1 0.000000 0.924258 -1.100293 /Angstrom + End of basis + Basis set + C.STO-3G.... + C3 0.000000 0.000000 -0.519589 /Angstrom + End of basis + Basis set + O.STO-3G.... + O 0.000000 0.000000 0.664765 /Angstrom + End of basis + RF-input + PCM-model + solvent + water + end of rf-input + &SCF &END + Title + formaldehyde + ITERATIONS + 50 + Occupied + 5 1 2 0 + &RASSCF &END + Title + h2co + nActEl + 6 0 0 + Symmetry + 1 + Inactive + 4 0 1 0 + Ras2 + 2 2 2 0 + CiRoot + 1 1 + 1 + Iter + 100,20 + LumOrb + >>COPY $Project.JobIph $Project.JobOld + &RASSCF &END + Title + h2co + nActEl + 6 0 0 + Symmetry + 4 + Inactive + 4 0 1 0 + Ras2 + 2 2 2 0 + CiRoot + 1 1 + 1 + Iter + 100,20 + JOBIPH + NonEq + &RASSCF &END + Title + h2co + nActEl + 6 0 0 + Symmetry + 4 + Inactive + 4 0 1 0 + Ras2 + 2 2 2 0 + CiRoot + 1 1 + 1 + Iter + 100,20 + JOBIPH + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:30:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:30:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Reaction Field integrals (PCM) + Two-Electron Repulsion integrals + + Title: + formaldehyde + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:O.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.746594 -2.079252 0.000000 0.924258 -1.100293 + 2 H1 0.000000 -1.746594 -2.079252 0.000000 -0.924258 -1.100293 + 3 C3 0.000000 0.000000 -0.981881 0.000000 0.000000 -0.519589 + 4 O 0.000000 0.000000 1.256224 0.000000 0.000000 0.664765 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 C3 4 O + 1 H1 0.000000 + 2 H1 3.493189 0.000000 + 3 C3 2.062721 2.062721 0.000000 + 4 O 3.765102 3.765102 2.238105 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 C3 4 O + 1 H1 0.000000 + 2 H1 1.848516 0.000000 + 3 C3 1.091545 1.091545 0.000000 + 4 O 1.992406 1.992406 1.184354 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 3 C3 2 H1 115.72 + 1 H1 3 C3 4 O 122.14 + 2 H1 3 C3 4 O 122.14 + + + Nuclear Potential Energy 31.80010140 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 7 2 3 0 + +--- Stop Module: seward at Fri Oct 7 14:30:48 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:30:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:30:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + formaldehyde + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:48 2016 + + + Title: + formaldehyde + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.92426 -1.10029 + 2 C3 0.00000 0.00000 -0.51959 + 3 O 0.00000 0.00000 0.66477 + 4 H1 0.00000 -0.92426 -1.10029 + -------------------------------------------- + Nuclear repulsion energy = 31.800101 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 5 1 2 0 + Secondary orbitals 2 1 1 0 + Deleted orbitals 0 0 0 0 + Total number of orbitals 7 2 3 0 + Number of basis functions 7 2 3 0 + + Molecular charge 0.000 + + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -112.08270728 -163.05857595 46.29353405 0.00E+00 0.69E+00* 0.24E+00* 0.56E+01 0.21E+02 NoneDa 0. + 2 -112.28453791 -162.33894551 45.37207298 -0.20E+00* 0.32E+00* 0.13E+00* 0.19E+01 0.12E+01 Damp 0. + 3 -112.33686064 -163.01639420 45.99719894 -0.52E-01* 0.19E+00* 0.71E-01* 0.33E+00 0.13E+00 Damp 0. + 4 -112.34943620 -162.72588028 45.69410946 -0.13E-01* 0.79E-01* 0.33E-01* 0.72E-01 0.37E-01 Damp 0. + 5 -112.35262558 -162.86659521 45.83163501 -0.32E-02* 0.27E-01* 0.33E-01* 0.14E-01 0.57E-02 QNRc2D 0. + 6 -112.35363423 -162.81834027 45.78237142 -0.10E-02* 0.19E-02* 0.12E-02* 0.21E-02 0.15E-02 QNRc2D 0. + 7 -112.35364526 -162.81571528 45.77973539 -0.11E-04* 0.21E-02* 0.70E-03* 0.15E-02 0.37E-03 QNRc2D 0. + 8 -112.35364957 -162.81335990 45.77737570 -0.43E-05* 0.69E-04* 0.41E-04 0.54E-03 0.14E-03 QNRc2D 0. + 9 -112.35364958 -162.81342164 45.77743743 -0.90E-08* 0.45E-05 0.32E-05 0.90E-04 0.36E-04 QNRc2D 0. + 10 -112.35364958 -162.81340130 45.77741710 -0.38E-10 0.30E-06 0.21E-06 0.52E-05 0.44E-05 QNRc2D 0. + + Convergence after 10 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -112.3536495837 + One-electron energy -162.8134013021 + Two-electron energy 45.7774170990 + Nuclear repulsion energy 4.6823346194 + Kinetic energy (interpolated) 111.4657332608 + Virial theorem 1.0079658232 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002146 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 + Energy -20.3138 -11.1312 -1.3612 -0.8054 -0.5560 0.6449 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0004 -0.0093 -0.0445 -0.3706 0.2227 -1.2796 + 2 C3 1s -0.0005 0.9926 0.1269 0.1847 0.0295 -0.2030 + 3 C3 2s 0.0079 0.0333 -0.2746 -0.5737 -0.0837 1.2937 + 4 C3 2pz 0.0067 0.0008 -0.1627 0.2295 -0.4417 -0.4950 + 5 O 1s -0.9942 0.0000 0.2186 -0.1005 -0.0932 0.0239 + 6 O 2s -0.0267 -0.0060 -0.7577 0.4371 0.5015 -0.1312 + 7 O 2pz 0.0061 0.0014 0.1806 0.1752 0.6848 0.1997 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy -0.4626 0.2939 + Occ. No. 2.0000 0.0000 + + 1 C3 2px 0.6008 -0.8315 + 2 O 2px 0.6766 0.7710 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.6463 -0.3527 0.7561 + Occ. No. 2.0000 2.0000 0.0000 + + 1 H1 1s 0.4011 0.5244 -1.2037 + 2 C3 2py 0.5336 0.1950 1.1631 + 3 O 2py 0.4583 -0.8601 -0.3351 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 C3 O + 1s 0.9366 1.9937 1.9980 + 2s 0.0000 1.1281 1.8590 + 2px 0.0000 0.9031 1.0969 + 2pz 0.0000 0.8536 1.3571 + 2py 0.0000 1.0332 1.9040 + Total 0.9366 5.9116 8.2151 + + N-E 0.0634 0.0884 -0.2151 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.6279 Total= 1.6279 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0726 + XX= -10.3899 XY= 0.0000 XZ= 0.0000 YY= -10.4821 + YZ= 0.0000 ZZ= -11.1297 + In traceless form (Debye*Ang) + XX= 0.4160 XY= 0.0000 XZ= 0.0000 YY= 0.2777 + YZ= 0.0000 ZZ= -0.6936 +--- Stop Module: scf at Fri Oct 7 14:30:50 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:30:51 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:30:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + formaldehyde + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:48 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.92426 -1.10029 + 2 C3 0.00000 0.00000 -0.51959 + 3 O 0.00000 0.00000 0.66477 + 4 H1 0.00000 -0.92426 -1.10029 + -------------------------------------------- + Nuclear repulsion energy = 31.800101 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 6 + Number of secondary orbitals 1 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 0 1 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 55 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + Reaction field from state: 1 + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 6 1 -112.41206114 0.00E+00 0.46E+00* 3 7 1 0.15E-01* 0.00 0.00 SX NO 0.00 + 2 1 7 1 -112.41899317 -0.69E-02* 0.19E+00* 5 7 1 0.11E-01* 0.00 0.00 SX NO 0.00 + 3 1 6 1 -112.42250950 -0.35E-02* -0.15E+00* 5 7 1 0.59E-02* 0.00 0.00 SX NO 0.00 + 4 1 6 1 -112.42556090 -0.31E-02* -0.22E+00* 6 7 1 0.60E-02* 0.00 0.00 SX NO 0.00 + 5 1 7 1 -112.43303191 -0.75E-02* -0.17E+00* 6 7 1 0.89E-02* 0.00 2.50 LS YES 0.00 + 6 1 7 1 -112.43853125 -0.55E-02* -0.16E+00* 3 6 1 -0.98E-02* 0.00 1.85 QN YES 0.00 + 7 1 7 1 -112.44095427 -0.24E-02* -0.59E-01 5 7 1 -0.81E-02* 0.00 1.09 QN YES 0.00 + 8 1 6 1 -112.44118876 -0.23E-03* -0.26E+00* 1 3 3 0.34E-02* 0.00 2.50 QN YES 0.00 + 9 1 7 1 -112.44185321 -0.66E-03* -0.20E+00* 5 7 1 0.12E-01* 0.00 1.27 QN YES 0.00 + 10 1 7 1 -112.44220012 -0.35E-03* 0.15E+00* 5 7 1 0.19E-01* 0.00 1.30 QN YES 0.00 + 11 1 7 1 -112.44268956 -0.49E-03* -0.24E+00* 5 7 1 0.19E-01* 0.00 2.50 QN YES 0.00 + 12 1 7 1 -112.44359350 -0.90E-03* -0.21E+00* 5 7 1 0.13E-01* 0.00 2.50 LS YES 0.00 + 13 1 7 1 -112.44425841 -0.66E-03* 0.47E+00* 1 3 3 -0.15E-01* 0.00 2.50 QN YES 0.00 + 14 1 7 1 -112.44615041 -0.19E-02* 0.22E+00* 1 3 3 -0.14E-01* 0.00 1.80 LS YES 0.00 + 15 1 7 1 -112.44660347 -0.45E-03* -0.18E-01 4 6 1 -0.12E-01* 0.00 1.02 QN YES 0.00 + 16 1 7 1 -112.44643617 0.17E-03* -0.45E-01 5 7 1 -0.15E-01* 0.00 -0.50 SX YES 0.00 + 17 1 7 1 -112.44701441 -0.58E-03* -0.40E-01 5 7 1 -0.10E-01* 0.00 2.01 LS YES 0.00 + 18 1 7 1 -112.44720905 -0.19E-03* -0.22E-01 5 7 1 -0.53E-02* 0.00 1.12 QN YES 0.00 + 19 1 6 1 -112.44723511 -0.26E-04* -0.65E-02 5 7 1 -0.17E-02* 0.00 1.31 QN YES 0.00 + 20 1 6 1 -112.44723914 -0.40E-05* 0.49E-02 4 6 1 0.42E-03* 0.00 0.91 QN YES 0.00 + 21 1 5 1 -112.44723956 -0.43E-06* 0.63E-03 4 6 1 0.12E-03* 0.00 1.00 QN YES 0.00 + 22 1 4 1 -112.44723960 -0.38E-07* -0.20E-03 4 6 1 0.33E-04 0.00 1.31 QN YES 0.00 + 23 1 4 1 -112.44723961 -0.35E-08 0.23E-04 1 3 3 -0.74E-05 0.00 1.07 QN YES 0.00 + Convergence after 23 iterations + 24 1 4 1 -112.44723961 -0.76E-10 0.23E-04 1 3 3 -0.20E-05 0.00 1.07 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -112.447240 + conf/sym 11 22 33 Coeff Weight + 8 20 20 20 0.96922 0.93939 + 16 02 20 20 -0.05211 0.00272 + 21 20 ud ud 0.06539 0.00428 + 24 ud ud 20 -0.09313 0.00867 + 36 20 02 20 -0.19691 0.03877 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.980897 0.019927 + sym 2: 1.905090 0.095224 + sym 3: 1.990873 0.007989 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 6 + Number of secondary orbitals 1 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 0 1 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + Reaction field from state: 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -112.44723961 + RASSCF energy for state 1 -112.44723961 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.201E-04 + Max non-diagonal density matrix element 0.231E-04 + Maximum BLB matrix element -0.197E-05 + (orbital pair 1, 3 in symmetry 3) + Norm of electronic gradient 0.272E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -112.44723961 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 + Energy -20.3401 -11.1185 -1.1095 -0.7982 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9809 0.0199 + + 1 H1 1s -0.0001 -0.0098 -0.1236 -0.3971 0.1325 -0.1833 + 2 C3 1s -0.0003 0.9921 0.0668 0.1866 0.1122 -0.1537 + 3 C3 2s 0.0073 0.0344 -0.1126 -0.5748 -0.2609 1.0561 + 4 C3 2pz 0.0058 0.0026 0.0942 0.2657 -0.4366 1.0214 + 5 O 1s -0.9941 -0.0001 0.2424 -0.0781 0.0452 0.1226 + 6 O 2s -0.0266 -0.0060 -0.9520 0.3402 0.0005 -0.9396 + 7 O 2pz 0.0074 -0.0009 -0.2570 0.1020 0.6761 0.9695 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9051 0.0952 + + 1 C3 2px 0.6048 -0.8286 + 2 O 2px 0.6729 0.7743 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 + Energy -0.4943 0.0000 0.0000 + Occ. No. 2.0000 1.9909 0.0080 + + 1 H1 1s -0.6647 -0.1147 -1.1958 + 2 C3 2py -0.5058 0.2618 1.1624 + 3 O 2py 0.2776 0.9261 -0.3570 + + Von Neumann Entropy (Root 1) = 0.39431 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 C3 O + 1s 0.9499 1.9936 1.9980 + 2s 0.0000 1.1288 1.8663 + 2px 0.0000 0.9215 1.0788 + 2pz 0.0000 0.8451 1.3541 + 2py 0.0000 1.0393 1.8746 + Total 0.9499 5.9283 8.1719 + + N-E 0.0501 0.0717 -0.1719 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.2784 Total= 1.2784 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0726 + XX= -10.3963 XY= 0.0000 XZ= 0.0000 YY= -10.6059 + YZ= 0.0000 ZZ= -11.2970 + In traceless form (Debye*Ang) + XX= 0.5552 XY= 0.0000 XZ= 0.0000 YY= 0.2408 + YZ= 0.0000 ZZ= -0.7959 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + +--- Stop Module: rasscf at Fri Oct 7 14:30:52 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:30:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:30:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + formaldehyde + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:48 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.92426 -1.10029 + 2 C3 0.00000 0.00000 -0.51959 + 3 O 0.00000 0.00000 0.66477 + 4 H1 0.00000 -0.92426 -1.10029 + -------------------------------------------- + Nuclear repulsion energy = 31.800101 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 6 + Number of secondary orbitals 1 + Spin quantum number 0.0 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 0 1 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 40 + Number of determinants 48 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 40 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : non-equilibrium (slow component from JobOld) + + Reaction field from state: 1 + The MO-coefficients are taken from the file JOBOLD + Title:h2co + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 16 1 -112.16867282 0.00E+00 -0.35E+00* 1 2 3 0.20E+00* 0.27 0.00 SX NO 0.01 + 2 1 8 1 -112.26437824 -0.96E-01* 0.97E-01 1 2 3 0.49E-01* 0.08 0.00 SX NO 0.00 + 3 1 7 1 -112.26949013 -0.51E-02* -0.49E-02 4 6 1 -0.71E-02* 0.04 0.00 SX NO 0.00 + 4 1 7 1 -112.26954549 -0.55E-04* 0.33E-02 4 7 1 -0.26E-02* 0.04 0.00 SX NO 0.00 + 5 1 6 1 -112.26955423 -0.87E-05* 0.18E-02 1 3 3 0.65E-03* 0.04 1.56 LS YES 0.00 + 6 1 6 1 -112.26955557 -0.13E-05* -0.18E-02 4 7 1 0.49E-03* 0.04 1.03 QN YES 0.00 + 7 1 6 1 -112.26955606 -0.48E-06* -0.14E-02 4 7 1 0.18E-03* 0.04 1.75 LS YES 0.00 + 8 1 5 1 -112.26955617 -0.11E-06* -0.48E-03 1 3 3 -0.23E-03* 0.04 1.03 QN YES 0.00 + 9 1 5 1 -112.26955621 -0.37E-07* -0.16E-03 1 3 3 -0.52E-04 0.04 1.31 QN YES 0.00 + 10 1 4 1 -112.26955621 -0.30E-08 0.34E-04 3 6 1 -0.10E-04 0.04 1.07 QN YES 0.00 + Convergence after 10 iterations + 11 1 4 1 -112.26955621 -0.12E-09 0.34E-04 3 6 1 -0.36E-05 0.04 1.07 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -112.269556 + conf/sym 11 22 33 Coeff Weight + 5 20 2u d0 0.99355 0.98714 + 9 02 2u d0 -0.05883 0.00346 + 11 uu 2d d0 0.05238 0.00274 + 17 ud u2 d0 -0.06983 0.00488 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.984283 0.016205 + sym 2: 1.993700 1.005516 + sym 3: 0.999033 0.001262 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 6 + Number of secondary orbitals 1 + Spin quantum number 0.0 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 0 1 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 40 + Number of determinants 48 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : non-equilibrium (slow component from JobOld) + + Reaction field from state: 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -112.26955621 + RASSCF energy for state 1 -112.26955621 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.370E-04 + Max non-diagonal density matrix element 0.336E-04 + Maximum BLB matrix element -0.360E-05 + (orbital pair 3, 6 in symmetry 1) + Norm of electronic gradient 0.509E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -112.26955621 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 + Energy -20.3648 -11.0326 -1.0904 -0.7666 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9843 0.0162 + + 1 H1 1s -0.0004 -0.0093 -0.0968 -0.4324 0.1129 -0.2260 + 2 C3 1s -0.0005 0.9926 0.0437 0.1854 0.1139 -0.1613 + 3 C3 2s 0.0079 0.0339 -0.0436 -0.5574 -0.2676 1.0925 + 4 C3 2pz 0.0066 0.0006 0.0797 0.2746 -0.3972 1.0065 + 5 O 1s -0.9942 0.0002 0.2465 -0.0574 0.0534 0.1215 + 6 O 2s -0.0266 -0.0067 -0.9768 0.2544 -0.0491 -0.9360 + 7 O 2pz 0.0060 0.0030 -0.2944 0.0463 0.6884 0.9526 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9937 1.0055 + + 1 C3 2px 0.3398 -0.9679 + 2 O 2px 0.8678 0.5471 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 + Energy -0.5817 0.0000 0.0000 + Occ. No. 2.0000 0.9990 0.0013 + + 1 H1 1s -0.5523 -0.3450 -1.2086 + 2 C3 2py -0.5638 -0.0358 1.1646 + 3 O 2py -0.1594 0.9679 -0.3161 + + Von Neumann Entropy (Root 1) = 1.07781 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 C3 O + 1s 0.9140 1.9932 1.9981 + 2s 0.0000 1.0845 1.8747 + 2px 0.0000 1.1846 1.8146 + 2pz 0.0000 0.7866 1.4004 + 2py 0.0000 1.0250 1.0103 + Total 0.9140 6.0738 8.0982 + + N-E 0.0860 -0.0738 -0.0982 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -0.9285 Total= 0.9285 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0726 + XX= -11.2316 XY= 0.0000 XZ= 0.0000 YY= -9.4534 + YZ= 0.0000 ZZ= -11.0578 + In traceless form (Debye*Ang) + XX= -0.9760 XY= 0.0000 XZ= 0.0000 YY= 1.6913 + YZ= 0.0000 ZZ= -0.7153 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + +--- Stop Module: rasscf at Fri Oct 7 14:30:55 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:30:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:30:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + formaldehyde + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:48 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.92426 -1.10029 + 2 C3 0.00000 0.00000 -0.51959 + 3 O 0.00000 0.00000 0.66477 + 4 H1 0.00000 -0.92426 -1.10029 + -------------------------------------------- + Nuclear repulsion energy = 31.800101 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 6 + Number of secondary orbitals 1 + Spin quantum number 0.0 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 0 1 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 40 + Number of determinants 48 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 40 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + Reaction field from state: 1 + The MO-coefficients are taken from the file JOBOLD + Title:h2co + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 16 1 -112.16933805 0.00E+00 -0.35E+00* 1 2 3 0.20E+00* 0.27 0.00 SX NO 0.02 + 2 1 8 1 -112.26488665 -0.96E-01* -0.95E-01 1 2 3 0.49E-01* 0.08 0.00 SX NO 0.01 + 3 1 7 1 -112.26988496 -0.50E-02* -0.49E-02 1 3 3 0.74E-02* 0.04 0.00 SX NO 0.00 + 4 1 7 1 -112.26994532 -0.60E-04* 0.31E-02 4 7 1 -0.24E-02* 0.04 0.00 SX NO 0.00 + 5 1 6 1 -112.26995378 -0.85E-05* 0.17E-02 1 3 3 0.63E-03* 0.04 1.56 LS YES 0.00 + 6 1 6 1 -112.26995510 -0.13E-05* -0.18E-02 4 7 1 0.42E-03* 0.04 1.04 QN YES 0.00 + 7 1 6 1 -112.26995556 -0.46E-06* -0.13E-02 4 7 1 0.18E-03* 0.04 1.75 LS YES 0.00 + 8 1 5 1 -112.26995567 -0.11E-06* -0.45E-03 1 3 3 -0.21E-03* 0.04 1.03 QN YES 0.00 + 9 1 5 1 -112.26995570 -0.34E-07* -0.16E-03 1 3 3 -0.47E-04 0.04 1.32 QN YES 0.00 + 10 1 4 1 -112.26995570 -0.29E-08 0.34E-04 3 6 1 -0.10E-04 0.04 1.08 QN YES 0.00 + Convergence after 10 iterations + 11 1 4 1 -112.26995570 -0.13E-09 0.34E-04 3 6 1 -0.36E-05 0.04 1.08 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -112.269956 + conf/sym 11 22 33 Coeff Weight + 5 20 2u d0 0.99354 0.98711 + 9 02 2u d0 -0.05884 0.00346 + 11 uu 2d d0 0.05232 0.00274 + 17 ud u2 d0 -0.07002 0.00490 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.984255 0.016234 + sym 2: 1.993668 1.005548 + sym 3: 0.999027 0.001269 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 6 + Number of secondary orbitals 1 + Spin quantum number 0.0 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 0 1 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 7 2 3 0 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 40 + Number of determinants 48 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + Polarizable Continuum Model (PCM) activated + Solvent:water + Version: Dielectric + Average area for surface element on the cavity boundary: 0.4000 Angstrom^2 + Minimum radius for added spheres: 0.2000 Angstrom + Calculation type : equilibrium + + Reaction field from state: 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -112.26995570 + RASSCF energy for state 1 -112.26995570 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.381E-04 + Max non-diagonal density matrix element 0.342E-04 + Maximum BLB matrix element -0.358E-05 + (orbital pair 3, 6 in symmetry 1) + Norm of electronic gradient 0.512E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -112.26995570 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 + Energy -20.3645 -11.0322 -1.0897 -0.7669 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9843 0.0162 + + 1 H1 1s -0.0004 -0.0093 -0.0972 -0.4320 0.1131 -0.2259 + 2 C3 1s -0.0005 0.9926 0.0439 0.1854 0.1139 -0.1612 + 3 C3 2s 0.0079 0.0339 -0.0443 -0.5575 -0.2679 1.0924 + 4 C3 2pz 0.0066 0.0006 0.0799 0.2748 -0.3975 1.0064 + 5 O 1s -0.9942 0.0002 0.2465 -0.0577 0.0532 0.1215 + 6 O 2s -0.0266 -0.0067 -0.9768 0.2554 -0.0481 -0.9359 + 7 O 2pz 0.0061 0.0029 -0.2937 0.0467 0.6884 0.9528 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9937 1.0055 + + 1 C3 2px 0.3409 -0.9675 + 2 O 2px 0.8671 0.5481 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 + Energy -0.5814 0.0000 0.0000 + Occ. No. 2.0000 0.9990 0.0013 + + 1 H1 1s -0.5527 -0.3450 -1.2084 + 2 C3 2py -0.5637 -0.0352 1.1647 + 3 O 2py -0.1589 0.9679 -0.3163 + + Von Neumann Entropy (Root 1) = 1.07796 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 C3 O + 1s 0.9141 1.9932 1.9981 + 2s 0.0000 1.0849 1.8749 + 2px 0.0000 1.1855 1.8137 + 2pz 0.0000 0.7872 1.3998 + 2py 0.0000 1.0247 1.0100 + Total 0.9141 6.0755 8.0964 + + N-E 0.0859 -0.0755 -0.0964 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -0.9167 Total= 0.9167 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0726 + XX= -11.2329 XY= 0.0000 XZ= 0.0000 YY= -9.4546 + YZ= 0.0000 ZZ= -11.0602 + In traceless form (Debye*Ang) + XX= -0.9755 XY= 0.0000 XZ= 0.0000 YY= 1.6920 + YZ= 0.0000 ZZ= -0.7164 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + +--- Stop Module: rasscf at Fri Oct 7 14:30:57 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:30:58 2016 /rc=0 --- +--- Module auto spent 11 seconds diff --git a/test/examples/test028.input.out b/test/examples/test028.input.out new file mode 100644 index 0000000000000000000000000000000000000000..b6a483f700189f941473959bc003c5a02134436f --- /dev/null +++ b/test/examples/test028.input.out @@ -0,0 +1,1757 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test028.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test028.input.26561 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:30:58 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Title + p-Dimethylaminobenzonitrile molecule. + Symmetry + X XY + Basis set + N.STO-3G.... + N1 0.0000000000 0.0000000000 4.5928275159 + N2 0.0000000000 0.0000000000 -8.3326948433 + End of basis + Basis set + C.STO-3G.... + C1 0.0000000000 0.0000000000 1.9265071322 + C2 0.0000000000 2.2762794068 0.5584246705 + C3 0.0000000000 2.2665161283 -2.0459642728 + C4 0.0000000000 0.0000000000 -3.3919366317 + C5 0.0000000000 0.0000000000 -6.1469110395 + C6 0.0000000000 2.3945259050 5.9954206343 + End of basis + Basis set + H.STO-3G.... + H1 0.0000000000 4.0456237383 -3.0607302963 + H2 0.0000000000 4.0609385806 1.5389730285 + H3 0.0000000000 1.9885222168 8.0088364210 + H4 1.6723092841 3.5271086919 5.5696384608 + End of basis + &SCF &END + TITLE + DMAminobenzonitrile molecule + OCCUPIED + 20 2 12 5 + ITERATIONS + 50 + OVLDELETE + 1.0D-8 + THRESHOLDS + 0.5d-10 0.5d-7 0.5d-7 0.5d-5 + &ALASKA &END + &SLAPAF &END + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + &MBPT2 &END + Title + DMABN molecule + THRESHOLDS + 1.0D-10 1.0D-10 1.0D-10 + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:30:58 2016 +--- Start Module: seward at Fri Oct 7 14:30:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:30:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + p-Dimethylaminobenzonitrile molecule. + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Rotation around the z-axis + + + Character Table for C2v + + E s(yz) C2(z) s(xz) + a1 1 1 1 1 z + a2 1 -1 1 -1 xy, Rz, I + b2 1 1 -1 -1 y, yz, Rx + b1 1 -1 -1 1 x, xz, Ry + + Unitary symmetry adaptation + + + Basis set label:N.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 N1 0.000000 0.000000 4.592828 0.000000 0.000000 2.430420 + 2 N2 0.000000 0.000000 -8.332695 0.000000 0.000000 -4.409472 + 3 C1 0.000000 0.000000 1.926507 0.000000 0.000000 1.019464 + 4 C2 0.000000 2.276279 0.558425 0.000000 1.204555 0.295506 + 5 C2 0.000000 -2.276279 0.558425 0.000000 -1.204555 0.295506 + 6 C3 0.000000 2.266516 -2.045964 0.000000 1.199389 -1.082678 + 7 C3 0.000000 -2.266516 -2.045964 0.000000 -1.199389 -1.082678 + 8 C4 0.000000 0.000000 -3.391937 0.000000 0.000000 -1.794936 + 9 C5 0.000000 0.000000 -6.146911 0.000000 0.000000 -3.252805 + 10 C6 0.000000 2.394526 5.995421 0.000000 1.267129 3.172640 + 11 C6 0.000000 -2.394526 5.995421 0.000000 -1.267129 3.172640 + 12 H1 0.000000 4.045624 -3.060730 0.000000 2.140852 -1.619669 + 13 H1 0.000000 -4.045624 -3.060730 0.000000 -2.140852 -1.619669 + 14 H2 0.000000 4.060939 1.538973 0.000000 2.148956 0.814389 + 15 H2 0.000000 -4.060939 1.538973 0.000000 -2.148956 0.814389 + 16 H3 0.000000 1.988522 8.008836 0.000000 1.052281 4.238094 + 17 H3 0.000000 -1.988522 8.008836 0.000000 -1.052281 4.238094 + 18 H4 1.672309 3.527109 5.569638 0.884948 1.866466 2.947326 + 19 H4 -1.672309 3.527109 5.569638 -0.884948 1.866466 2.947326 + 20 H4 -1.672309 -3.527109 5.569638 -0.884948 -1.866466 2.947326 + 21 H4 1.672309 -3.527109 5.569638 0.884948 -1.866466 2.947326 + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 14 H2 4 C2 2.036292 1.077559 + 15 H2 5 C2 + 12 H1 6 C3 2.048164 1.083841 + 13 H1 7 C3 + 16 H3 10 C6 2.053943 1.086900 + 17 H3 11 C6 + 18 H4 10 C6 2.064135 1.092293 + 19 H4 10 C6 + 20 H4 11 C6 + 21 H4 11 C6 + 9 C5 2 N2 2.185784 1.156667 + 6 C3 4 C2 2.604407 1.378193 + 7 C3 5 C2 + 8 C4 6 C3 2.636046 1.394935 + 8 C4 7 C3 + 4 C2 3 C1 2.655767 1.405371 + 5 C2 3 C1 + 3 C1 1 N1 2.666320 1.410956 + 9 C5 8 C4 2.754974 1.457870 + 10 C6 1 N1 2.775071 1.468505 + 11 C6 1 N1 + 18 H4 16 H3 3.333700 1.764118 + 19 H4 16 H3 + 20 H4 17 H3 + 21 H4 17 H3 + 19 H4 18 H4 3.344619 1.769896 + 21 H4 20 H4 + 16 H3 1 N1 3.952637 2.091645 + 17 H3 1 N1 + 17 H3 16 H3 3.977044 2.104561 + 14 H2 6 C3 4.008956 2.121448 + 15 H2 7 C3 + 18 H4 1 N1 4.023838 2.129323 + 19 H4 1 N1 + 20 H4 1 N1 + 21 H4 1 N1 + 12 H1 4 C2 4.028506 2.131794 + 13 H1 5 C2 + 12 H1 8 C4 4.059159 2.148014 + 13 H1 8 C4 + 14 H2 3 C1 4.079388 2.158719 + 15 H2 3 C1 + 18 H4 14 H2 4.396346 2.326446 + 19 H4 14 H2 + 20 H4 15 H2 + 21 H4 15 H2 + 7 C3 6 C3 4.533032 2.398777 + 5 C2 4 C2 4.552559 2.409110 + 8 C4 4 C2 4.559255 2.412654 + 8 C4 5 C2 + 6 C3 3 C1 4.573579 2.420234 + 7 C3 3 C1 + 14 H2 12 H1 4.599729 2.434072 + 15 H2 13 H1 + 4 C2 1 N1 4.632262 2.451288 + 5 C2 1 N1 + 9 C5 6 C3 4.685601 2.479513 + 9 C5 7 C3 + 10 C6 3 C1 4.721209 2.498356 + 11 C6 3 C1 + 14 H2 10 C6 4.757821 2.517730 + 15 H2 11 C6 + 11 C6 10 C6 4.789052 2.534257 + 16 H3 11 C6 4.823376 2.552421 + 17 H3 10 C6 + 8 C4 2 N2 4.940758 2.614537 + 14 H2 1 N1 5.081068 2.688785 + 15 H2 1 N1 + 12 H1 9 C5 5.088377 2.692653 + 13 H1 9 C5 + 6 C3 5 C2 5.236395 2.770981 + 7 C3 4 C2 + 8 C4 3 C1 5.318444 2.814399 + 18 H4 3 C1 5.339431 2.825505 + 19 H4 3 C1 + 20 H4 3 C1 + 21 H4 3 C1 + 18 H4 4 C2 5.428946 2.872875 + 19 H4 4 C2 + 20 H4 5 C2 + 21 H4 5 C2 + 10 C6 4 C2 5.438282 2.877815 + 11 C6 5 C2 + + + Nuclear Potential Energy 545.03628705 au + + + Basis set specifications : + Symmetry species a1 a2 b2 b1 + Basis functions 31 4 21 9 + +--- Stop Module: seward at Fri Oct 7 14:31:00 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:31:01 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:31:01 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + p-Dimethylaminobenzonitrile molecule. + Integrals generated by seward 4.2.0 , Fri Oct 7 14:30:59 2016 + + + Title: + DMAminobenzonitrile molecule + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N1 0.00000 0.00000 2.43042 + 2 N2 0.00000 0.00000 -4.40947 + 3 C1 0.00000 0.00000 1.01946 + 4 C2 0.00000 1.20456 0.29551 + 5 C3 0.00000 1.19939 -1.08268 + 6 C4 0.00000 0.00000 -1.79494 + 7 C5 0.00000 0.00000 -3.25281 + 8 C6 0.00000 1.26713 3.17264 + 9 H1 0.00000 2.14085 -1.61967 + 10 H2 0.00000 2.14896 0.81439 + 11 H3 0.00000 1.05228 4.23809 + 12 H4 0.88495 1.86647 2.94733 + 13 C2 0.00000 -1.20456 0.29551 + 14 C3 0.00000 -1.19939 -1.08268 + 15 C6 0.00000 -1.26713 3.17264 + 16 H1 0.00000 -2.14085 -1.61967 + 17 H2 0.00000 -2.14896 0.81439 + 18 H3 0.00000 -1.05228 4.23809 + 19 H4 -0.88495 1.86647 2.94733 + 20 H4 -0.88495 -1.86647 2.94733 + 21 H4 0.88495 -1.86647 2.94733 + -------------------------------------------- + Nuclear repulsion energy = 545.036287 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 a2 b2 b1 + Frozen orbitals 0 0 0 0 + Occupied orbitals 20 2 12 5 + Secondary orbitals 11 2 9 4 + Deleted orbitals 0 0 0 0 + Total number of orbitals 31 4 21 9 + Number of basis functions 31 4 21 9 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.50E-10 + Threshold for density matrix 0.50E-07 + Threshold for Fock matrix 0.50E-07 + Threshold for linear dependence 0.10E-07 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.50E-05 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -449.12543973 -1685.38207556 691.22034878 0.00E+00 0.75E+00* 0.27E+00* 0.12E+02 0.15E+03 NoneDa 0. + 2 -449.49005006 -1695.58334246 701.05700535 -0.36E+00* 0.24E+00* 0.19E+00* 0.35E+01 0.61E+01 Damp 0. + 3 -449.84261216 -1692.29384039 697.41494118 -0.35E+00* 0.34E+00* 0.11E+00* 0.10E+01 0.65E+00 Damp 0. + 4 -449.84932256 -1693.70818817 698.82257857 -0.67E-02* 0.14E-01* 0.63E-01* 0.43E+00 0.42E+00 Damp 0. + 5 -449.91516008 -1692.97325177 698.02180464 -0.66E-01* 0.12E-01* 0.63E-01* 0.60E-01 0.53E-01 QNRc2D 0. + 6 -449.91531998 -1693.01019245 698.05858542 -0.16E-03* 0.53E-02* 0.16E-02* 0.14E-01 0.32E-01 QNRc2D 0. + 7 -449.91537549 -1693.00877401 698.05711147 -0.56E-04* 0.23E-02* 0.52E-03* 0.37E-02 0.16E-02 QNRc2D 1. + 8 -449.91538157 -1693.00602994 698.05436132 -0.61E-05* 0.12E-02* 0.18E-03* 0.31E-02 0.31E-02 QNRc2D 0. + 9 -449.91538263 -1693.00555703 698.05388735 -0.11E-05* 0.41E-03* 0.12E-03* 0.17E-02 0.71E-03 QNRc2D 0. + 10 -449.91538282 -1693.00646984 698.05479997 -0.19E-06* 0.18E-03* 0.44E-04* 0.82E-03 0.56E-03 QNRc2D 0. + 11 -449.91538285 -1693.00619103 698.05452113 -0.30E-07* 0.32E-04* 0.74E-05* 0.29E-03 0.17E-03 QNRc2D 0. + 12 -449.91538285 -1693.00639249 698.05472259 -0.16E-08* 0.13E-04* 0.37E-05* 0.10E-03 0.69E-04 QNRc2D 0. + 13 -449.91538285 -1693.00636639 698.05469649 -0.30E-09* 0.92E-05* 0.13E-05* 0.24E-04 0.17E-04 QNRc2D 1. + 14 -449.91538285 -1693.00634381 698.05467391 -0.72E-10* 0.18E-05 0.41E-06* 0.13E-04 0.56E-05 QNRc2D 1. + 15 -449.91538285 -1693.00634601 698.05467610 -0.41E-11 0.69E-06 0.16E-06* 0.38E-05 0.27E-05 QNRc2D 1. + 16 -449.91538285 -1693.00634669 698.05467679 -0.68E-12 0.12E-06 0.47E-07 0.94E-06 0.31E-06 QNRc2D 1. + + Convergence after 16 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -449.9153828522 + One-electron energy -1693.0063466940 + Two-electron energy 698.0546767922 + Nuclear repulsion energy 545.0362870496 + Kinetic energy (interpolated) 445.7136715154 + Virial theorem 1.0094269295 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000469 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -15.3594 -15.3311 -11.1051 -11.0998 -11.0623 -11.0571 -11.0468 -11.0306 -1.1963 -1.1523 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 N1 1s 0.9933 0.0000 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 -0.1807 -0.0195 + 2 N1 2s 0.0314 0.0000 -0.0054 -0.0074 0.0000 0.0001 0.0000 0.0004 0.5876 0.0644 + 3 N1 2pz -0.0005 0.0000 0.0035 -0.0026 0.0000 -0.0001 0.0000 -0.0001 -0.0243 0.0035 + 4 N2 1s 0.0000 -0.9939 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0061 0.1883 + 5 N2 2s 0.0000 -0.0299 0.0000 0.0000 0.0003 -0.0001 0.0068 0.0000 0.0197 -0.5890 + 6 N2 2pz 0.0000 -0.0087 0.0000 0.0000 0.0002 -0.0001 0.0017 0.0000 0.0078 -0.2127 + 7 C1 1s 0.0005 0.0000 0.9922 0.0139 -0.0008 -0.0007 0.0000 -0.0013 -0.1079 0.0021 + 8 C1 2s -0.0057 0.0000 0.0352 0.0004 0.0000 -0.0003 0.0000 -0.0102 0.2652 -0.0059 + 9 C1 2pz -0.0047 0.0000 -0.0009 -0.0003 -0.0002 0.0000 0.0000 0.0034 0.0649 0.0189 + 10 C2 1s 0.0000 0.0000 0.0025 -0.0003 0.0010 -0.0059 0.0004 0.9921 -0.0632 0.0177 + 11 C2 2s 0.0004 0.0000 -0.0097 -0.0002 0.0000 0.0072 0.0002 0.0371 0.1549 -0.0435 + 12 C2 2py 0.0001 0.0000 0.0053 0.0002 -0.0001 -0.0003 0.0000 -0.0010 -0.0482 0.0055 + 13 C2 2pz 0.0005 0.0000 -0.0032 -0.0004 -0.0001 -0.0046 -0.0001 -0.0007 0.0236 0.0180 + 14 C3 1s 0.0000 0.0000 -0.0006 -0.0001 -0.0357 -0.9916 -0.0038 -0.0050 -0.0309 0.0404 + 15 C3 2s 0.0000 0.0000 0.0003 -0.0001 0.0089 -0.0371 -0.0004 -0.0077 0.0759 -0.1007 + 16 C3 2py 0.0001 0.0000 0.0000 0.0000 -0.0054 0.0012 -0.0001 0.0003 -0.0134 0.0289 + 17 C3 2pz 0.0000 0.0001 0.0001 -0.0001 -0.0032 -0.0004 -0.0003 -0.0047 0.0196 0.0110 + 18 C4 1s 0.0000 0.0000 -0.0007 0.0000 -0.9915 0.0345 -0.0039 0.0013 -0.0186 0.0565 + 19 C4 2s 0.0000 0.0002 -0.0001 0.0000 -0.0366 0.0114 0.0052 0.0005 0.0458 -0.1593 + 20 C4 2pz 0.0000 -0.0002 -0.0002 0.0000 -0.0002 0.0034 -0.0035 0.0000 0.0099 0.0374 + 21 C5 1s 0.0000 -0.0004 0.0000 0.0000 0.0032 0.0036 -0.9928 0.0005 -0.0085 0.1680 + 22 C5 2s 0.0000 0.0106 0.0000 0.0000 0.0063 -0.0002 -0.0313 -0.0001 0.0191 -0.3685 + 23 C5 2pz 0.0000 -0.0076 0.0000 0.0000 0.0048 -0.0003 0.0017 -0.0001 0.0005 0.1683 + 24 C6 1s 0.0007 0.0000 -0.0137 0.9920 0.0000 -0.0001 0.0000 0.0004 -0.1062 -0.0138 + 25 C6 2s -0.0072 0.0000 -0.0006 0.0369 0.0000 0.0000 0.0000 -0.0001 0.2712 0.0359 + 26 C6 2py 0.0052 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0001 -0.0843 -0.0105 + 27 C6 2pz 0.0030 0.0000 0.0005 0.0003 0.0000 0.0000 0.0000 0.0002 -0.0489 -0.0050 + 28 H1 1s 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0069 0.0005 0.0001 0.0108 -0.0201 + 29 H2 1s -0.0001 0.0000 0.0001 -0.0002 0.0001 0.0000 0.0000 -0.0070 0.0288 -0.0060 + 30 H3 1s 0.0004 0.0000 -0.0001 -0.0070 0.0000 0.0000 0.0000 -0.0001 0.0461 0.0069 + 31 H4 1s 0.0003 0.0000 -0.0001 -0.0098 0.0000 0.0000 0.0000 0.0001 0.0622 0.0085 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -1.1002 -0.9790 -0.8651 -0.7659 -0.6986 -0.6400 -0.5911 -0.5314 -0.4836 -0.4451 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 N1 1s 0.0605 0.0230 0.0778 0.0801 0.0141 -0.0217 -0.0174 -0.0174 -0.0079 -0.0077 + 2 N1 2s -0.2029 -0.0793 -0.2931 -0.3152 -0.0605 0.0954 0.0741 0.0821 0.0275 0.0328 + 3 N1 2pz -0.0430 -0.1429 0.1779 -0.0643 -0.0961 0.3364 0.0476 0.1362 -0.3655 -0.1215 + 4 N2 1s 0.0611 -0.0394 -0.0290 0.0344 0.0412 0.0380 -0.0075 0.0521 0.0682 -0.1053 + 5 N2 2s -0.1864 0.1182 0.0899 -0.1132 -0.1467 -0.1427 0.0326 -0.2317 -0.3330 0.5708 + 6 N2 2pz -0.0593 0.0238 0.0059 0.0095 0.0282 0.0470 -0.0123 0.1488 0.2806 -0.5905 + 7 C1 1s -0.0583 -0.1305 0.0497 -0.0897 0.0177 0.0266 0.0791 0.0163 0.0046 0.0042 + 8 C1 2s 0.1530 0.3596 -0.1448 0.2705 -0.0519 -0.0904 -0.2709 -0.0587 -0.0051 -0.0101 + 9 C1 2pz -0.0940 -0.0546 -0.1711 -0.1294 0.1158 -0.2117 0.0664 -0.1663 0.3251 0.0943 + 10 C2 1s -0.1222 -0.1042 -0.0849 0.0052 -0.0534 -0.0696 -0.0500 -0.0011 0.0015 -0.0108 + 11 C2 2s 0.3051 0.2763 0.2343 -0.0133 0.1763 0.2188 0.1696 -0.0091 -0.0094 0.0339 + 12 C2 2py -0.0539 -0.0895 0.0411 -0.1809 0.2855 0.0060 0.2573 -0.2190 0.0844 -0.0108 + 13 C2 2pz -0.0638 0.0948 -0.0885 0.2078 0.1124 -0.0008 0.0087 -0.2741 -0.3119 -0.2289 + 14 C3 1s -0.1485 0.0744 -0.0331 0.1066 0.0067 0.0565 0.0469 -0.0067 -0.0159 0.0050 + 15 C3 2s 0.3768 -0.2012 0.0900 -0.3180 -0.0094 -0.1838 -0.1677 0.0207 0.0474 -0.0208 + 16 C3 2py -0.0790 0.0838 0.0724 -0.1493 0.2933 -0.0005 -0.3375 0.1160 -0.0613 0.0484 + 17 C3 2pz 0.0328 0.1326 0.1556 -0.0932 -0.0473 0.1359 0.1643 0.2316 0.3259 0.2384 + 18 C4 1s -0.1087 0.1328 0.0807 -0.0657 0.0140 -0.0019 -0.0534 0.0447 0.0165 -0.0042 + 19 C4 2s 0.2693 -0.3524 -0.2256 0.1923 -0.0385 0.0085 0.1784 -0.1492 -0.0493 0.0100 + 20 C4 2pz 0.0698 -0.0038 0.0707 -0.1384 -0.2845 -0.2055 0.1158 -0.1920 -0.0352 -0.2254 + 21 C5 1s 0.0225 0.0247 0.0380 -0.0589 -0.0704 -0.0683 0.0073 -0.0707 -0.0655 0.0357 + 22 C5 2s -0.0415 -0.0761 -0.1149 0.1847 0.2264 0.2260 -0.0243 0.2408 0.2173 -0.0849 + 23 C5 2pz 0.1162 -0.1440 -0.1349 0.1724 0.1805 0.1567 -0.0070 0.0767 -0.0385 0.3599 + 24 C6 1s 0.0560 0.0895 -0.1338 -0.0668 -0.0042 0.0258 0.0025 -0.0181 0.0115 0.0017 + 25 C6 2s -0.1496 -0.2537 0.3994 0.2067 0.0129 -0.0819 -0.0045 0.0691 -0.0507 -0.0091 + 26 C6 2py 0.0393 0.0316 0.0873 0.1850 0.1142 -0.3647 0.0592 0.0952 0.0914 0.0478 + 27 C6 2pz 0.0130 -0.0181 0.1043 0.0869 -0.0531 0.1402 -0.2320 -0.3509 0.2665 0.0532 + 28 H1 1s 0.0672 -0.0571 0.0243 -0.1702 0.1773 -0.1292 -0.3775 0.0038 -0.1810 -0.0981 + 29 H2 1s 0.0521 0.0688 0.0844 -0.0352 0.2797 0.0840 0.2829 -0.2657 -0.1001 -0.1125 + 30 H3 1s -0.0336 -0.0818 0.1766 0.1091 -0.0482 0.1351 -0.2178 -0.3392 0.2473 0.0458 + 31 H4 1s -0.0371 -0.0779 0.1913 0.1750 0.0885 -0.2869 0.1009 0.1872 -0.0549 0.0042 + + Orbital 21 22 23 24 25 26 + Energy 0.5185 0.5417 0.5866 0.6630 0.6871 0.7139 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N1 1s 0.1795 -0.0363 0.0436 -0.0396 0.0202 0.0302 + 2 N1 2s -1.1177 0.2260 -0.2815 0.2602 -0.1255 -0.1799 + 3 N1 2pz -0.0592 0.2783 0.4370 0.0188 -0.0554 -0.1110 + 4 N2 1s -0.0086 -0.0388 0.0295 0.0169 -0.0254 0.0063 + 5 N2 2s 0.0519 0.2361 -0.1858 -0.1149 0.1767 -0.0445 + 6 N2 2pz 0.0679 0.3053 -0.2310 -0.1335 0.2019 -0.0500 + 7 C1 1s -0.0683 -0.0323 -0.0679 0.1107 0.0055 -0.0782 + 8 C1 2s 0.3850 0.1967 0.3903 -0.6817 -0.0305 0.4930 + 9 C1 2pz 0.3985 0.0352 0.4538 0.1331 0.0737 -0.2271 + 10 C2 1s -0.0056 -0.0513 0.0130 -0.1430 -0.0431 0.1050 + 11 C2 2s 0.0533 0.3136 -0.0743 0.9028 0.2518 -0.6672 + 12 C2 2py 0.1990 0.2568 0.1691 0.0748 0.0809 0.0323 + 13 C2 2pz 0.1416 -0.0397 0.2828 0.5371 -0.0627 -0.3410 + 14 C3 1s -0.0444 -0.0301 -0.0216 -0.0290 0.1872 -0.0471 + 15 C3 2s 0.2712 0.1935 0.1288 0.2013 -1.1893 0.2883 + 16 C3 2py 0.1772 0.3578 -0.0721 -0.0387 -0.0626 0.0394 + 17 C3 2pz 0.0750 -0.2392 0.2562 -0.1381 0.5049 -0.1555 + 18 C4 1s -0.0258 -0.0945 0.0536 0.0522 -0.1552 0.0371 + 19 C4 2s 0.1573 0.5593 -0.3148 -0.3241 0.9647 -0.2308 + 20 C4 2pz -0.0946 -0.4940 0.4245 0.1469 0.0554 -0.0108 + 21 C5 1s 0.0274 0.1272 -0.0932 -0.0474 0.0710 -0.0170 + 22 C5 2s -0.1789 -0.8269 0.6159 0.3260 -0.4861 0.1181 + 23 C5 2pz -0.0543 -0.2519 0.1666 0.0578 -0.0756 0.0152 + 24 C6 1s -0.0981 0.0126 -0.0154 -0.0724 -0.0867 -0.1928 + 25 C6 2s 0.5184 -0.0504 0.1053 0.4716 0.5420 1.2252 + 26 C6 2py -0.6045 0.1708 -0.1961 0.5735 0.0675 0.2622 + 27 C6 2pz -0.5855 0.4734 0.6395 -0.1574 0.0806 0.1751 + 28 H1 1s -0.2905 -0.5743 0.1253 -0.1126 0.8912 -0.2649 + 29 H2 1s -0.3610 -0.3853 -0.2491 -0.7487 -0.1735 0.5359 + 30 H3 1s 0.1368 -0.3972 -0.7131 0.0828 -0.2707 -0.5597 + 31 H4 1s -0.1266 0.1318 0.3210 -0.6950 -0.3465 -0.9055 + + Molecular orbitals for symmetry species 2: a2 + + Orbital 1 2 3 4 + Energy -0.5464 -0.3036 0.2586 0.6779 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C2 2px 0.0188 -0.6595 -0.8010 0.0249 + 2 C3 2px 0.0077 -0.6395 0.8179 -0.0111 + 3 C6 2px 0.5831 0.0219 0.0262 1.1027 + 4 H4 1s 0.5990 0.0122 -0.0081 -1.2208 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.0999 -11.0572 -11.0306 -0.9798 -0.9388 -0.7891 -0.6122 -0.5558 -0.5377 -0.5076 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 N1 2py 0.0045 0.0000 -0.0001 -0.0735 0.2011 -0.0267 -0.2814 0.0202 0.3444 0.2785 + 2 N2 2py 0.0000 0.0000 0.0000 -0.0041 -0.0024 0.0197 -0.0520 -0.0106 -0.0730 -0.0367 + 3 C1 2py 0.0002 -0.0001 0.0054 -0.1419 0.0089 -0.2443 -0.2657 -0.1776 -0.1156 0.0703 + 4 C2 1s 0.0003 -0.0089 -0.9920 0.1732 0.0386 0.1373 -0.0244 0.0366 0.0182 0.0070 + 5 C2 2s -0.0001 0.0069 -0.0366 -0.4600 -0.1050 -0.3991 0.0777 -0.1156 -0.0713 -0.0282 + 6 C2 2py 0.0000 0.0001 0.0010 -0.0126 -0.0070 -0.0030 0.1647 0.3659 -0.0589 -0.0005 + 7 C2 2pz 0.0002 -0.0044 0.0009 0.0819 0.0700 -0.1824 -0.2963 0.1594 -0.3445 0.0539 + 8 C3 1s 0.0001 -0.9921 0.0082 0.1687 0.0719 -0.1327 0.0024 0.0262 -0.0282 0.0084 + 9 C3 2s 0.0001 -0.0362 0.0076 -0.4537 -0.1963 0.3894 -0.0096 -0.0807 0.0959 -0.0219 + 10 C3 2py 0.0000 0.0010 0.0001 -0.0156 -0.0070 0.0043 0.1334 0.3796 0.0749 0.2420 + 11 C3 2pz 0.0001 -0.0007 0.0045 -0.0932 -0.0229 -0.1985 0.3359 -0.1784 0.3023 -0.0417 + 12 C4 2py 0.0000 0.0054 -0.0002 -0.1237 -0.0606 0.2351 -0.2514 -0.1634 -0.1831 -0.1519 + 13 C5 2py 0.0000 0.0001 0.0000 -0.0105 -0.0062 0.0445 -0.0890 -0.0190 -0.1049 -0.0506 + 14 C6 1s -0.9920 -0.0001 -0.0003 0.0614 -0.2120 -0.0406 -0.0173 0.0087 -0.0117 -0.0177 + 15 C6 2s -0.0370 0.0000 0.0000 -0.1742 0.6134 0.1253 0.0522 -0.0287 0.0499 0.0715 + 16 C6 2py 0.0000 0.0000 0.0000 -0.0041 0.0243 0.0226 0.1356 0.0831 -0.1543 -0.4876 + 17 C6 2pz -0.0004 0.0000 -0.0001 0.0144 -0.0089 0.0557 0.2880 -0.1982 -0.3936 0.2413 + 18 H1 1s 0.0000 0.0067 -0.0002 -0.1216 -0.0592 0.2041 -0.0437 0.3179 -0.0267 0.2046 + 19 H2 1s 0.0002 -0.0001 0.0068 -0.1306 -0.0128 -0.2036 0.0332 0.3009 -0.2152 -0.0304 + 20 H3 1s 0.0070 0.0000 0.0001 -0.0391 0.1620 0.0692 0.2172 -0.1859 -0.2913 0.3236 + 21 H4 1s 0.0097 0.0000 0.0000 -0.0707 0.2491 0.0508 0.0471 0.1018 0.0068 -0.3853 + + Orbital 11 12 13 14 15 16 + Energy -0.4464 -0.3922 0.3750 0.5966 0.6629 0.7157 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N1 2py -0.1900 0.0187 0.0041 -0.5338 -0.3759 -0.2229 + 2 N2 2py -0.1759 -0.6078 -0.8054 -0.0389 0.0662 0.0526 + 3 C1 2py 0.3468 -0.0759 0.0184 -0.4493 0.0459 -0.3852 + 4 C2 1s -0.0077 0.0116 -0.0220 -0.0463 -0.0742 -0.1372 + 5 C2 2s 0.0172 -0.0374 0.1197 0.2825 0.4852 0.8938 + 6 C2 2py -0.4098 0.1128 0.0280 -0.5710 0.4017 0.0597 + 7 C2 2pz 0.0876 0.0631 -0.0883 -0.0199 0.1487 0.0033 + 8 C3 1s -0.0020 -0.0264 0.0532 0.0554 -0.0170 0.0915 + 9 C3 2s 0.0216 0.0977 -0.2964 -0.3441 0.1182 -0.5879 + 10 C3 2py 0.3039 -0.2017 0.1928 -0.4005 0.5636 -0.0656 + 11 C3 2pz -0.0431 -0.1252 0.0925 -0.0292 -0.2295 -0.2077 + 12 C4 2py -0.2332 0.1763 0.1425 -0.1619 0.2370 0.1646 + 13 C5 2py -0.1974 -0.5576 0.8077 0.0530 -0.1000 -0.0904 + 14 C6 1s 0.0137 -0.0006 -0.0016 -0.0442 -0.0455 -0.1702 + 15 C6 2s -0.0578 0.0034 0.0085 0.2258 0.2536 1.0752 + 16 C6 2py 0.2491 -0.0376 0.0078 -0.7457 -0.5920 0.4181 + 17 C6 2pz 0.0357 0.0041 0.0026 -0.0242 0.2619 -0.2693 + 18 H1 1s 0.3131 -0.0974 -0.0040 0.5450 -0.6258 0.2535 + 19 H2 1s -0.3239 0.1303 -0.0868 0.3582 -0.6664 -0.4389 + 20 H3 1s -0.0363 0.0145 -0.0092 -0.2890 -0.5446 -0.1627 + 21 H4 1s 0.1412 -0.0244 -0.0011 0.3636 0.3917 -0.9720 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -0.6094 -0.4964 -0.4272 -0.3510 -0.2264 0.2278 0.4087 0.5263 0.7035 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N1 2px -0.3878 -0.0733 0.2463 0.5592 -0.6091 0.2570 0.1648 0.0987 0.2892 + 2 N2 2px -0.0039 -0.1914 -0.4557 0.3618 0.2343 0.3892 -0.6094 0.3708 0.0034 + 3 C1 2px -0.1565 -0.2602 0.3324 0.2439 0.2966 -0.5890 -0.5190 -0.3870 -0.1253 + 4 C2 2px -0.0914 -0.3675 0.2779 -0.0690 0.4681 0.2518 0.5495 0.5606 0.0554 + 5 C3 2px -0.0435 -0.4139 0.0313 -0.3537 -0.1800 0.5479 -0.2197 -0.6705 -0.0239 + 6 C4 2px -0.0224 -0.3690 -0.1616 -0.3012 -0.4425 -0.5291 -0.1545 0.6254 0.0130 + 7 C5 2px -0.0073 -0.2554 -0.4702 0.2652 0.0753 -0.2614 0.6689 -0.5046 -0.0055 + 8 C6 2px -0.4996 0.1471 -0.1531 -0.1604 0.0516 0.0446 0.0571 0.0635 -1.1102 + 9 H4 1s -0.4429 0.1578 -0.2028 -0.2994 0.2476 -0.1200 -0.1069 -0.0973 1.1814 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N1 N2 C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 + 1s 1.9947 1.9975 1.9929 1.9926 1.9928 1.9924 1.9948 1.9921 0.9231 0.9335 0.9244 0.9312 + 2s 1.4219 1.7679 1.1083 1.1172 1.1375 1.0867 1.0694 1.1719 0.0000 0.0000 0.0000 0.0000 + 2px 1.8097 1.0728 0.9268 1.0832 0.9527 1.1129 0.9597 1.0339 0.0000 0.0000 0.0000 0.0000 + 2pz 1.0252 1.3296 0.8439 0.9489 0.9738 0.8683 0.9456 0.9802 0.0000 0.0000 0.0000 0.0000 + 2py 1.0311 1.0405 0.9915 0.9532 0.9771 0.9605 0.9656 0.8945 0.0000 0.0000 0.0000 0.0000 + Total 7.2825 7.2083 5.8634 6.0951 6.0339 6.0207 5.9351 6.0726 0.9231 0.9335 0.9244 0.9312 + + N-E -0.2825 -0.2083 0.1366 -0.0951 -0.0339 -0.0207 0.0649 -0.0726 0.0769 0.0665 0.0756 0.0688 + + Total electronic charge= 78.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 5.6502 Total= 5.6502 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -62.0476 XY= 0.0000 XZ= 0.0000 YY= -55.6057 + YZ= 0.0000 ZZ= -75.1423 + In traceless form (Debye*Ang) + XX= 3.3265 XY= 0.0000 XZ= 0.0000 YY= 12.9892 + YZ= 0.0000 ZZ= -16.3157 +--- Stop Module: scf at Fri Oct 7 14:31:02 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:31:03 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:31:03 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 1 N1 z 1 1 + 2 N2 z 2 1 + 3 C1 z 3 1 + 4 C2 y 4 1 5 -1 + 5 C2 z 4 1 5 1 + 6 C3 y 6 1 7 -1 + 7 C3 z 6 1 7 1 + 8 C4 z 8 1 + 9 C5 z 9 1 + 10 C6 y 10 1 11 -1 + 11 C6 z 10 1 11 1 + 12 H1 y 12 1 13 -1 + 13 H1 z 12 1 13 1 + 14 H2 y 14 1 15 -1 + 15 H2 z 14 1 15 1 + 16 H3 y 16 1 17 -1 + 17 H3 z 16 1 17 1 + 18 H4 x 18 1 19 -1 20 -1 21 1 + 19 H4 y 18 1 19 1 20 -1 21 -1 + 20 H4 z 18 1 19 1 20 1 21 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xy, Rz, I + + Basis Label Type Center Phase + 21 C2 x 4 1 5 -1 + 22 C3 x 6 1 7 -1 + 23 C6 x 10 1 11 -1 + 24 H1 x 12 1 13 -1 + 25 H2 x 14 1 15 -1 + 26 H3 x 16 1 17 -1 + 27 H4 x 18 1 19 1 20 -1 21 -1 + 28 H4 y 18 1 19 -1 20 -1 21 1 + 29 H4 z 18 1 19 -1 20 1 21 -1 + + Irreducible representation : b2 + Basis function(s) of irrep: y, yz, Rx + + Basis Label Type Center Phase + 30 N1 y 1 1 + 31 N2 y 2 1 + 32 C1 y 3 1 + 33 C2 y 4 1 5 1 + 34 C2 z 4 1 5 -1 + 35 C3 y 6 1 7 1 + 36 C3 z 6 1 7 -1 + 37 C4 y 8 1 + 38 C5 y 9 1 + 39 C6 y 10 1 11 1 + 40 C6 z 10 1 11 -1 + 41 H1 y 12 1 13 1 + 42 H1 z 12 1 13 -1 + 43 H2 y 14 1 15 1 + 44 H2 z 14 1 15 -1 + 45 H3 y 16 1 17 1 + 46 H3 z 16 1 17 -1 + 47 H4 x 18 1 19 -1 20 1 21 -1 + 48 H4 y 18 1 19 1 20 1 21 1 + 49 H4 z 18 1 19 1 20 -1 21 -1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xz, Ry + + Basis Label Type Center Phase + 50 N1 x 1 1 + 51 N2 x 2 1 + 52 C1 x 3 1 + 53 C2 x 4 1 5 1 + 54 C3 x 6 1 7 1 + 55 C4 x 8 1 + 56 C5 x 9 1 + 57 C6 x 10 1 11 1 + 58 H1 x 12 1 13 1 + 59 H2 x 14 1 15 1 + 60 H3 x 16 1 17 1 + 61 H4 x 18 1 19 1 20 1 21 1 + 62 H4 y 18 1 19 -1 20 1 21 -1 + 63 H4 z 18 1 19 -1 20 -1 21 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 38687862. entities were prescreened and 25719892. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + N1 z -0.5626554E-05 + N2 z 0.9976807E-04 + C1 z 0.1635621E-04 + C2 y -0.1104334E-04 + C2 z -0.4389435E-05 + C3 y -0.1008531E-04 + C3 z -0.2656532E-04 + C4 z -0.1884513E-04 + C5 z -0.1005069E-03 + C6 y 0.2417536E-04 + C6 z 0.4098574E-04 + H1 y 0.6350027E-05 + H1 z 0.1378687E-04 + H2 y 0.1380691E-04 + H2 z -0.9326760E-05 + H3 y -0.2065559E-05 + H3 z -0.2345084E-05 + H4 x 0.1620784E-05 + H4 y 0.6378473E-05 + H4 z -0.3859421E-05 + +--- Stop Module: alaska at Fri Oct 7 14:31:06 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:31:07 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:31:07 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 11 + Angles : 18 + Torsions : 20 + Out-of-plane angles : 5 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -449.91538285 0.00000000 0.000169-0.000086 nrc018 0.000171 nrc015 -449.91538287 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1287E-03 0.1200E-02 Yes + 0.3866E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2281E-03 0.1800E-02 Yes + 0.8604E-04 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 1 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + N1 0.000000 0.000000 4.592736 + N2 0.000000 0.000000 -8.332619 + C1 0.000000 0.000000 1.926463 + C2 0.000000 2.276320 0.558493 + C3 0.000000 2.266554 -2.045868 + C4 0.000000 0.000000 -3.391783 + C5 0.000000 0.000000 -6.146753 + C6 0.000000 2.394479 5.995284 + H1 0.000000 4.045573 -3.060793 + H2 0.000000 4.060878 1.539193 + H3 0.000000 1.988508 8.008712 + H4 1.672327 3.527032 5.569545 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + N1 0.000000 0.000000 2.430371 + N2 0.000000 0.000000 -4.409432 + C1 0.000000 0.000000 1.019440 + C2 0.000000 1.204577 0.295542 + C3 0.000000 1.199409 -1.082627 + C4 0.000000 0.000000 -1.794854 + C5 0.000000 0.000000 -3.252722 + C6 0.000000 1.267104 3.172568 + H1 0.000000 2.140825 -1.619702 + H2 0.000000 2.148924 0.814506 + H3 0.000000 1.052273 4.238028 + H4 0.884958 1.866425 2.947276 + + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 14 H2 4 C2 2.036276 1.077551 + 15 H2 5 C2 + 12 H1 6 C3 2.048166 1.083843 + 13 H1 7 C3 + 16 H3 10 C6 2.053949 1.086903 + 17 H3 11 C6 + 18 H4 10 C6 2.064125 1.092288 + 19 H4 10 C6 + 20 H4 11 C6 + 21 H4 11 C6 + 9 C5 2 N2 2.185866 1.156710 + 6 C3 4 C2 2.604379 1.378178 + 7 C3 5 C2 + 8 C4 6 C3 2.636049 1.394937 + 8 C4 7 C3 + 4 C2 3 C1 2.655744 1.405359 + 5 C2 3 C1 + 3 C1 1 N1 2.666273 1.410931 + 9 C5 8 C4 2.754971 1.457868 + 10 C6 1 N1 2.775008 1.468471 + 11 C6 1 N1 + 18 H4 16 H3 3.333657 1.764096 + 19 H4 16 H3 + 20 H4 17 H3 + 21 H4 17 H3 + 19 H4 18 H4 3.344655 1.769915 + 21 H4 20 H4 + 16 H3 1 N1 3.952602 2.091627 + 17 H3 1 N1 + 17 H3 16 H3 3.977016 2.104546 + 14 H2 6 C3 4.009022 2.121483 + 15 H2 7 C3 + 18 H4 1 N1 4.023779 2.129292 + 19 H4 1 N1 + 20 H4 1 N1 + 21 H4 1 N1 + 12 H1 4 C2 4.028583 2.131834 + 13 H1 5 C2 + 12 H1 8 C4 4.059091 2.147978 + 13 H1 8 C4 + 14 H2 3 C1 4.079302 2.158674 + 15 H2 3 C1 + 18 H4 14 H2 4.396068 2.326299 + 19 H4 14 H2 + 20 H4 15 H2 + 21 H4 15 H2 + 7 C3 6 C3 4.533108 2.398817 + 5 C2 4 C2 4.552640 2.409153 + 8 C4 4 C2 4.559200 2.412625 + 8 C4 5 C2 + 6 C3 3 C1 4.573475 2.420179 + 7 C3 3 C1 + 14 H2 12 H1 4.600011 2.434221 + 15 H2 13 H1 + 4 C2 1 N1 4.632143 2.451225 + 5 C2 1 N1 + 9 C5 6 C3 4.685566 2.479495 + 9 C5 7 C3 + 10 C6 3 C1 4.721105 2.498301 + 11 C6 3 C1 + 14 H2 10 C6 4.757482 2.517551 + 15 H2 11 C6 + 11 C6 10 C6 4.788957 2.534207 + 16 H3 11 C6 4.823325 2.552394 + 17 H3 10 C6 + 8 C4 2 N2 4.940836 2.614578 + 14 H2 1 N1 5.080832 2.688660 + 15 H2 1 N1 + 12 H1 9 C5 5.088204 2.692562 + 13 H1 9 C5 + 6 C3 5 C2 5.236449 2.771009 + 7 C3 4 C2 + 8 C4 3 C1 5.318246 2.814294 + 18 H4 3 C1 5.339353 2.825464 + 19 H4 3 C1 + 20 H4 3 C1 + 21 H4 3 C1 + 18 H4 4 C2 5.428776 2.872785 + 19 H4 4 C2 + 20 H4 5 C2 + 21 H4 5 C2 + 10 C6 4 C2 5.438075 2.877705 + 11 C6 5 C2 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0001 + +--- Stop Module: slapaf at Fri Oct 7 14:31:07 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:31:09 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:31:09 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:31:09 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + p-Dimethylaminobenzonitrile molecule. + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Rotation around the z-axis + + + Character Table for C2v + + E s(yz) C2(z) s(xz) + a1 1 1 1 1 z + a2 1 -1 1 -1 xy, Rz, I + b2 1 1 -1 -1 y, yz, Rx + b1 1 -1 -1 1 x, xz, Ry + + Unitary symmetry adaptation + + + Basis set label:N.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:C.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 N1 0.000000 0.000000 4.592736 0.000000 0.000000 2.430371 + 2 N2 0.000000 0.000000 -8.332619 0.000000 0.000000 -4.409432 + 3 C1 0.000000 0.000000 1.926463 0.000000 0.000000 1.019440 + 4 C2 0.000000 2.276320 0.558493 0.000000 1.204577 0.295542 + 5 C2 0.000000 -2.276320 0.558493 0.000000 -1.204577 0.295542 + 6 C3 0.000000 2.266554 -2.045868 0.000000 1.199409 -1.082627 + 7 C3 0.000000 -2.266554 -2.045868 0.000000 -1.199409 -1.082627 + 8 C4 0.000000 0.000000 -3.391783 0.000000 0.000000 -1.794854 + 9 C5 0.000000 0.000000 -6.146753 0.000000 0.000000 -3.252722 + 10 C6 0.000000 2.394479 5.995284 0.000000 1.267104 3.172568 + 11 C6 0.000000 -2.394479 5.995284 0.000000 -1.267104 3.172568 + 12 H1 0.000000 4.045573 -3.060793 0.000000 2.140825 -1.619702 + 13 H1 0.000000 -4.045573 -3.060793 0.000000 -2.140825 -1.619702 + 14 H2 0.000000 4.060878 1.539193 0.000000 2.148924 0.814506 + 15 H2 0.000000 -4.060878 1.539193 0.000000 -2.148924 0.814506 + 16 H3 0.000000 1.988508 8.008712 0.000000 1.052273 4.238028 + 17 H3 0.000000 -1.988508 8.008712 0.000000 -1.052273 4.238028 + 18 H4 1.672327 3.527032 5.569545 0.884958 1.866425 2.947276 + 19 H4 -1.672327 3.527032 5.569545 -0.884958 1.866425 2.947276 + 20 H4 -1.672327 -3.527032 5.569545 -0.884958 -1.866425 2.947276 + 21 H4 1.672327 -3.527032 5.569545 0.884958 -1.866425 2.947276 + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 14 H2 4 C2 2.036276 1.077551 + 15 H2 5 C2 + 12 H1 6 C3 2.048166 1.083843 + 13 H1 7 C3 + 16 H3 10 C6 2.053949 1.086903 + 17 H3 11 C6 + 18 H4 10 C6 2.064125 1.092288 + 19 H4 10 C6 + 20 H4 11 C6 + 21 H4 11 C6 + 9 C5 2 N2 2.185866 1.156710 + 6 C3 4 C2 2.604379 1.378178 + 7 C3 5 C2 + 8 C4 6 C3 2.636049 1.394937 + 8 C4 7 C3 + 4 C2 3 C1 2.655744 1.405359 + 5 C2 3 C1 + 3 C1 1 N1 2.666273 1.410931 + 9 C5 8 C4 2.754971 1.457868 + 10 C6 1 N1 2.775008 1.468471 + 11 C6 1 N1 + 18 H4 16 H3 3.333657 1.764096 + 19 H4 16 H3 + 20 H4 17 H3 + 21 H4 17 H3 + 19 H4 18 H4 3.344655 1.769915 + 21 H4 20 H4 + 16 H3 1 N1 3.952602 2.091627 + 17 H3 1 N1 + 17 H3 16 H3 3.977016 2.104546 + 14 H2 6 C3 4.009022 2.121483 + 15 H2 7 C3 + 18 H4 1 N1 4.023779 2.129292 + 19 H4 1 N1 + 20 H4 1 N1 + 21 H4 1 N1 + 12 H1 4 C2 4.028583 2.131834 + 13 H1 5 C2 + 12 H1 8 C4 4.059091 2.147978 + 13 H1 8 C4 + 14 H2 3 C1 4.079302 2.158674 + 15 H2 3 C1 + 18 H4 14 H2 4.396068 2.326299 + 19 H4 14 H2 + 20 H4 15 H2 + 21 H4 15 H2 + 7 C3 6 C3 4.533108 2.398817 + 5 C2 4 C2 4.552640 2.409153 + 8 C4 4 C2 4.559200 2.412625 + 8 C4 5 C2 + 6 C3 3 C1 4.573475 2.420179 + 7 C3 3 C1 + 14 H2 12 H1 4.600011 2.434221 + 15 H2 13 H1 + 4 C2 1 N1 4.632143 2.451225 + 5 C2 1 N1 + 9 C5 6 C3 4.685566 2.479495 + 9 C5 7 C3 + 10 C6 3 C1 4.721105 2.498301 + 11 C6 3 C1 + 14 H2 10 C6 4.757482 2.517551 + 15 H2 11 C6 + 11 C6 10 C6 4.788957 2.534207 + 16 H3 11 C6 4.823325 2.552394 + 17 H3 10 C6 + 8 C4 2 N2 4.940836 2.614578 + 14 H2 1 N1 5.080832 2.688660 + 15 H2 1 N1 + 12 H1 9 C5 5.088204 2.692562 + 13 H1 9 C5 + 6 C3 5 C2 5.236449 2.771009 + 7 C3 4 C2 + 8 C4 3 C1 5.318246 2.814294 + 18 H4 3 C1 5.339353 2.825464 + 19 H4 3 C1 + 20 H4 3 C1 + 21 H4 3 C1 + 18 H4 4 C2 5.428776 2.872785 + 19 H4 4 C2 + 20 H4 5 C2 + 21 H4 5 C2 + 10 C6 4 C2 5.438075 2.877705 + 11 C6 5 C2 + + + Nuclear Potential Energy 545.04235890 au + + + Basis set specifications : + Symmetry species a1 a2 b2 b1 + Basis functions 31 4 21 9 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:31:10 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + p-Dimethylaminobenzonitrile molecule. + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:09 2016 + + + Title: + DMAminobenzonitrile molecule + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N1 0.00000 0.00000 2.43037 + 2 N2 0.00000 0.00000 -4.40943 + 3 C1 0.00000 0.00000 1.01944 + 4 C2 0.00000 1.20458 0.29554 + 5 C3 0.00000 1.19941 -1.08263 + 6 C4 0.00000 0.00000 -1.79485 + 7 C5 0.00000 0.00000 -3.25272 + 8 C6 0.00000 1.26710 3.17257 + 9 H1 0.00000 2.14083 -1.61970 + 10 H2 0.00000 2.14892 0.81451 + 11 H3 0.00000 1.05227 4.23803 + 12 H4 0.88496 1.86643 2.94728 + 13 C2 0.00000 -1.20458 0.29554 + 14 C3 0.00000 -1.19941 -1.08263 + 15 C6 0.00000 -1.26710 3.17257 + 16 H1 0.00000 -2.14083 -1.61970 + 17 H2 0.00000 -2.14892 0.81451 + 18 H3 0.00000 -1.05227 4.23803 + 19 H4 -0.88496 1.86643 2.94728 + 20 H4 -0.88496 -1.86643 2.94728 + 21 H4 0.88496 -1.86643 2.94728 + -------------------------------------------- + Nuclear repulsion energy = 545.042359 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 a2 b2 b1 + Frozen orbitals 0 0 0 0 + Occupied orbitals 20 2 12 5 + Secondary orbitals 11 2 9 4 + Deleted orbitals 0 0 0 0 + Total number of orbitals 31 4 21 9 + Number of basis functions 31 4 21 9 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.50E-10 + Threshold for density matrix 0.50E-07 + Threshold for Fock matrix 0.50E-07 + Threshold for linear dependence 0.10E-07 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.50E-05 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -449.91538287 -1693.01837636 698.06063459 0.00E+00 0.15E-04* 0.11E-04* 0.12E+02 0.16E+03 NoneDa 0. + 2 -449.91538287 -1693.01844750 698.06070574 -0.31E-08* 0.52E-05* 0.30E-05* 0.19E-03 0.29E-04 Damp 0. + 3 -449.91538287 -1693.01841908 698.06067731 -0.27E-09* 0.37E-05 0.30E-05* 0.20E-04 0.13E-04 QNRc2D 0. + 4 -449.91538287 -1693.01843590 698.06069413 -0.30E-10 0.27E-05 0.98E-06* 0.13E-04 0.11E-04 QNRc2D 3. + 5 -449.91538287 -1693.01842837 698.06068660 -0.91E-11 0.56E-06 0.27E-06* 0.41E-05 0.31E-05 QNRc2D 1. + 6 -449.91538287 -1693.01842810 698.06068633 -0.68E-12 0.40E-06 0.92E-07* 0.16E-05 0.76E-06 QNRc2D 1. + 7 -449.91538287 -1693.01842926 698.06068749 -0.45E-12 0.25E-06 0.48E-07 0.53E-06 0.24E-06 QNRc2D 0. + + Convergence after 7 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -449.9153828740 + One-electron energy -1693.0184292589 + Two-electron energy 698.0606874897 + Nuclear repulsion energy 545.0423588952 + Kinetic energy (interpolated) 445.7138277345 + Virial theorem 1.0094265757 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000480 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -15.3594 -15.3311 -11.1051 -11.0998 -11.0623 -11.0571 -11.0468 -11.0306 -1.1964 -1.1523 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 N1 1s 0.9933 0.0000 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 -0.1807 -0.0195 + 2 N1 2s 0.0314 0.0000 -0.0054 -0.0074 0.0000 0.0001 0.0000 0.0004 0.5876 0.0644 + 3 N1 2pz -0.0005 0.0000 0.0035 -0.0026 0.0000 -0.0001 0.0000 -0.0001 -0.0243 0.0035 + 4 N2 1s 0.0000 -0.9939 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0061 0.1883 + 5 N2 2s 0.0000 -0.0298 0.0000 0.0000 0.0003 -0.0001 0.0068 0.0000 0.0197 -0.5890 + 6 N2 2pz 0.0000 -0.0087 0.0000 0.0000 0.0002 -0.0001 0.0017 0.0000 0.0078 -0.2127 + 7 C1 1s 0.0005 0.0000 0.9922 0.0139 -0.0008 -0.0007 0.0000 -0.0013 -0.1079 0.0022 + 8 C1 2s -0.0057 0.0000 0.0352 0.0004 0.0000 -0.0003 0.0000 -0.0102 0.2652 -0.0060 + 9 C1 2pz -0.0047 0.0000 -0.0009 -0.0003 -0.0002 0.0000 0.0000 0.0034 0.0649 0.0189 + 10 C2 1s 0.0000 0.0000 0.0025 -0.0003 0.0010 -0.0059 0.0004 0.9921 -0.0632 0.0178 + 11 C2 2s 0.0004 0.0000 -0.0097 -0.0002 0.0000 0.0072 0.0002 0.0371 0.1549 -0.0435 + 12 C2 2py 0.0001 0.0000 0.0053 0.0002 -0.0001 -0.0003 0.0000 -0.0010 -0.0482 0.0055 + 13 C2 2pz 0.0005 0.0000 -0.0032 -0.0004 -0.0001 -0.0046 -0.0001 -0.0007 0.0236 0.0180 + 14 C3 1s 0.0000 0.0000 -0.0006 -0.0001 -0.0357 -0.9916 -0.0038 -0.0050 -0.0309 0.0404 + 15 C3 2s 0.0000 0.0000 0.0003 -0.0001 0.0088 -0.0371 -0.0004 -0.0077 0.0759 -0.1007 + 16 C3 2py 0.0001 0.0000 0.0000 0.0000 -0.0054 0.0012 -0.0001 0.0003 -0.0134 0.0290 + 17 C3 2pz 0.0000 0.0001 0.0001 -0.0001 -0.0032 -0.0004 -0.0003 -0.0047 0.0196 0.0110 + 18 C4 1s 0.0000 0.0000 -0.0007 0.0000 -0.9915 0.0346 -0.0039 0.0013 -0.0186 0.0566 + 19 C4 2s 0.0000 0.0002 -0.0001 0.0000 -0.0366 0.0114 0.0052 0.0005 0.0458 -0.1593 + 20 C4 2pz 0.0000 -0.0002 -0.0002 0.0000 -0.0002 0.0034 -0.0035 0.0000 0.0099 0.0374 + 21 C5 1s 0.0000 -0.0004 0.0000 0.0000 0.0032 0.0036 -0.9928 0.0005 -0.0085 0.1680 + 22 C5 2s 0.0000 0.0106 0.0000 0.0000 0.0063 -0.0002 -0.0313 -0.0001 0.0191 -0.3685 + 23 C5 2pz 0.0000 -0.0076 0.0000 0.0000 0.0048 -0.0003 0.0017 -0.0001 0.0006 0.1682 + 24 C6 1s 0.0007 0.0000 -0.0137 0.9920 0.0000 -0.0001 0.0000 0.0004 -0.1062 -0.0138 + 25 C6 2s -0.0072 0.0000 -0.0006 0.0369 0.0000 0.0000 0.0000 -0.0001 0.2712 0.0359 + 26 C6 2py 0.0052 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0001 -0.0843 -0.0105 + 27 C6 2pz 0.0030 0.0000 0.0005 0.0003 0.0000 0.0000 0.0000 0.0002 -0.0489 -0.0050 + 28 H1 1s 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0069 0.0005 0.0001 0.0108 -0.0201 + 29 H2 1s -0.0001 0.0000 0.0001 -0.0002 0.0001 0.0000 0.0000 -0.0070 0.0288 -0.0060 + 30 H3 1s 0.0004 0.0000 -0.0001 -0.0070 0.0000 0.0000 0.0000 -0.0001 0.0461 0.0069 + 31 H4 1s 0.0003 0.0000 -0.0001 -0.0098 0.0000 0.0000 0.0000 0.0001 0.0622 0.0085 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -1.1002 -0.9790 -0.8651 -0.7659 -0.6986 -0.6400 -0.5911 -0.5314 -0.4837 -0.4451 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 N1 1s 0.0605 0.0230 0.0778 0.0801 0.0141 -0.0217 -0.0174 -0.0174 -0.0079 -0.0077 + 2 N1 2s -0.2029 -0.0793 -0.2931 -0.3152 -0.0605 0.0954 0.0741 0.0820 0.0275 0.0328 + 3 N1 2pz -0.0430 -0.1429 0.1779 -0.0643 -0.0961 0.3364 0.0475 0.1362 -0.3655 -0.1215 + 4 N2 1s 0.0612 -0.0394 -0.0290 0.0344 0.0412 0.0380 -0.0075 0.0521 0.0682 -0.1053 + 5 N2 2s -0.1865 0.1182 0.0899 -0.1132 -0.1467 -0.1427 0.0327 -0.2317 -0.3329 0.5708 + 6 N2 2pz -0.0593 0.0238 0.0059 0.0095 0.0282 0.0470 -0.0123 0.1488 0.2805 -0.5905 + 7 C1 1s -0.0583 -0.1305 0.0497 -0.0897 0.0177 0.0266 0.0791 0.0163 0.0046 0.0042 + 8 C1 2s 0.1530 0.3596 -0.1448 0.2705 -0.0519 -0.0904 -0.2709 -0.0587 -0.0051 -0.0101 + 9 C1 2pz -0.0940 -0.0545 -0.1711 -0.1294 0.1158 -0.2117 0.0664 -0.1662 0.3251 0.0942 + 10 C2 1s -0.1222 -0.1041 -0.0849 0.0052 -0.0534 -0.0696 -0.0500 -0.0011 0.0015 -0.0108 + 11 C2 2s 0.3051 0.2762 0.2343 -0.0133 0.1763 0.2188 0.1695 -0.0091 -0.0094 0.0339 + 12 C2 2py -0.0539 -0.0895 0.0411 -0.1809 0.2855 0.0060 0.2572 -0.2190 0.0844 -0.0108 + 13 C2 2pz -0.0638 0.0948 -0.0884 0.2078 0.1124 -0.0008 0.0087 -0.2742 -0.3119 -0.2289 + 14 C3 1s -0.1485 0.0744 -0.0331 0.1066 0.0066 0.0565 0.0469 -0.0067 -0.0159 0.0050 + 15 C3 2s 0.3768 -0.2012 0.0900 -0.3180 -0.0094 -0.1838 -0.1677 0.0207 0.0474 -0.0208 + 16 C3 2py -0.0790 0.0838 0.0724 -0.1493 0.2933 -0.0004 -0.3375 0.1160 -0.0613 0.0484 + 17 C3 2pz 0.0328 0.1326 0.1556 -0.0932 -0.0473 0.1359 0.1643 0.2316 0.3259 0.2383 + 18 C4 1s -0.1087 0.1328 0.0807 -0.0657 0.0141 -0.0019 -0.0534 0.0447 0.0164 -0.0042 + 19 C4 2s 0.2693 -0.3524 -0.2257 0.1923 -0.0385 0.0085 0.1785 -0.1492 -0.0493 0.0100 + 20 C4 2pz 0.0698 -0.0038 0.0707 -0.1384 -0.2845 -0.2055 0.1158 -0.1920 -0.0352 -0.2254 + 21 C5 1s 0.0226 0.0247 0.0380 -0.0589 -0.0704 -0.0683 0.0073 -0.0707 -0.0654 0.0357 + 22 C5 2s -0.0415 -0.0760 -0.1149 0.1847 0.2264 0.2260 -0.0243 0.2409 0.2173 -0.0849 + 23 C5 2pz 0.1162 -0.1440 -0.1349 0.1724 0.1805 0.1568 -0.0070 0.0767 -0.0385 0.3600 + 24 C6 1s 0.0560 0.0895 -0.1338 -0.0668 -0.0042 0.0258 0.0025 -0.0181 0.0115 0.0017 + 25 C6 2s -0.1496 -0.2537 0.3994 0.2067 0.0129 -0.0819 -0.0045 0.0691 -0.0507 -0.0090 + 26 C6 2py 0.0393 0.0316 0.0873 0.1850 0.1142 -0.3647 0.0592 0.0952 0.0914 0.0478 + 27 C6 2pz 0.0130 -0.0181 0.1043 0.0869 -0.0531 0.1401 -0.2320 -0.3509 0.2665 0.0531 + 28 H1 1s 0.0672 -0.0571 0.0243 -0.1702 0.1773 -0.1292 -0.3775 0.0038 -0.1810 -0.0981 + 29 H2 1s 0.0521 0.0688 0.0844 -0.0351 0.2798 0.0840 0.2829 -0.2657 -0.1001 -0.1125 + 30 H3 1s -0.0336 -0.0818 0.1766 0.1091 -0.0482 0.1351 -0.2178 -0.3392 0.2473 0.0458 + 31 H4 1s -0.0371 -0.0779 0.1913 0.1750 0.0885 -0.2869 0.1009 0.1872 -0.0549 0.0042 + + Orbital 21 22 23 24 25 26 + Energy 0.5186 0.5417 0.5866 0.6630 0.6871 0.7139 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N1 1s 0.1795 -0.0363 0.0437 -0.0396 0.0202 0.0303 + 2 N1 2s -1.1176 0.2264 -0.2817 0.2602 -0.1256 -0.1800 + 3 N1 2pz -0.0592 0.2783 0.4369 0.0189 -0.0554 -0.1109 + 4 N2 1s -0.0086 -0.0388 0.0295 0.0169 -0.0254 0.0063 + 5 N2 2s 0.0520 0.2361 -0.1858 -0.1149 0.1768 -0.0445 + 6 N2 2pz 0.0681 0.3053 -0.2311 -0.1334 0.2020 -0.0500 + 7 C1 1s -0.0683 -0.0323 -0.0679 0.1107 0.0055 -0.0782 + 8 C1 2s 0.3849 0.1967 0.3903 -0.6816 -0.0304 0.4932 + 9 C1 2pz 0.3985 0.0351 0.4538 0.1331 0.0737 -0.2271 + 10 C2 1s -0.0056 -0.0513 0.0130 -0.1430 -0.0430 0.1050 + 11 C2 2s 0.0534 0.3135 -0.0743 0.9027 0.2517 -0.6674 + 12 C2 2py 0.1991 0.2567 0.1691 0.0748 0.0809 0.0324 + 13 C2 2pz 0.1416 -0.0398 0.2828 0.5370 -0.0628 -0.3410 + 14 C3 1s -0.0445 -0.0300 -0.0216 -0.0290 0.1872 -0.0471 + 15 C3 2s 0.2713 0.1934 0.1288 0.2011 -1.1894 0.2882 + 16 C3 2py 0.1774 0.3577 -0.0721 -0.0387 -0.0625 0.0394 + 17 C3 2pz 0.0748 -0.2392 0.2562 -0.1381 0.5050 -0.1554 + 18 C4 1s -0.0259 -0.0944 0.0536 0.0522 -0.1553 0.0371 + 19 C4 2s 0.1576 0.5593 -0.3148 -0.3239 0.9648 -0.2306 + 20 C4 2pz -0.0948 -0.4940 0.4245 0.1469 0.0554 -0.0108 + 21 C5 1s 0.0274 0.1272 -0.0932 -0.0474 0.0710 -0.0170 + 22 C5 2s -0.1793 -0.8268 0.6160 0.3259 -0.4861 0.1181 + 23 C5 2pz -0.0544 -0.2518 0.1666 0.0578 -0.0755 0.0152 + 24 C6 1s -0.0981 0.0127 -0.0155 -0.0725 -0.0867 -0.1927 + 25 C6 2s 0.5184 -0.0506 0.1053 0.4719 0.5418 1.2252 + 26 C6 2py -0.6044 0.1710 -0.1963 0.5736 0.0673 0.2621 + 27 C6 2pz -0.5854 0.4737 0.6394 -0.1573 0.0806 0.1751 + 28 H1 1s -0.2908 -0.5742 0.1253 -0.1125 0.8913 -0.2648 + 29 H2 1s -0.3611 -0.3852 -0.2491 -0.7486 -0.1734 0.5360 + 30 H3 1s 0.1368 -0.3974 -0.7131 0.0826 -0.2707 -0.5596 + 31 H4 1s -0.1266 0.1320 0.3211 -0.6952 -0.3463 -0.9055 + + Molecular orbitals for symmetry species 2: a2 + + Orbital 1 2 3 4 + Energy -0.5464 -0.3036 0.2586 0.6779 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C2 2px 0.0188 -0.6595 -0.8010 0.0249 + 2 C3 2px 0.0077 -0.6395 0.8179 -0.0112 + 3 C6 2px 0.5831 0.0219 0.0262 1.1028 + 4 H4 1s 0.5990 0.0122 -0.0081 -1.2208 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.0999 -11.0572 -11.0306 -0.9798 -0.9389 -0.7891 -0.6122 -0.5558 -0.5377 -0.5076 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 N1 2py 0.0045 0.0000 -0.0001 -0.0735 0.2011 -0.0267 -0.2814 0.0201 0.3445 0.2784 + 2 N2 2py 0.0000 0.0000 0.0000 -0.0041 -0.0024 0.0197 -0.0520 -0.0106 -0.0730 -0.0366 + 3 C1 2py 0.0002 -0.0001 0.0054 -0.1419 0.0089 -0.2443 -0.2657 -0.1776 -0.1157 0.0703 + 4 C2 1s 0.0003 -0.0089 -0.9920 0.1732 0.0386 0.1373 -0.0244 0.0366 0.0182 0.0070 + 5 C2 2s -0.0001 0.0069 -0.0366 -0.4600 -0.1050 -0.3990 0.0777 -0.1156 -0.0713 -0.0281 + 6 C2 2py 0.0000 0.0001 0.0010 -0.0125 -0.0069 -0.0030 0.1647 0.3660 -0.0588 -0.0004 + 7 C2 2pz 0.0002 -0.0044 0.0009 0.0818 0.0701 -0.1825 -0.2963 0.1595 -0.3445 0.0539 + 8 C3 1s 0.0001 -0.9921 0.0082 0.1687 0.0719 -0.1327 0.0024 0.0262 -0.0282 0.0085 + 9 C3 2s 0.0001 -0.0362 0.0076 -0.4537 -0.1964 0.3894 -0.0096 -0.0807 0.0958 -0.0219 + 10 C3 2py 0.0000 0.0010 0.0001 -0.0156 -0.0070 0.0043 0.1333 0.3795 0.0751 0.2420 + 11 C3 2pz 0.0001 -0.0007 0.0045 -0.0932 -0.0230 -0.1985 0.3359 -0.1785 0.3023 -0.0418 + 12 C4 2py 0.0000 0.0054 -0.0002 -0.1237 -0.0606 0.2351 -0.2514 -0.1634 -0.1831 -0.1519 + 13 C5 2py 0.0000 0.0001 0.0000 -0.0105 -0.0062 0.0445 -0.0890 -0.0189 -0.1049 -0.0505 + 14 C6 1s -0.9920 -0.0001 -0.0003 0.0614 -0.2120 -0.0406 -0.0173 0.0087 -0.0117 -0.0176 + 15 C6 2s -0.0370 0.0000 0.0000 -0.1742 0.6134 0.1253 0.0522 -0.0287 0.0499 0.0714 + 16 C6 2py 0.0000 0.0000 0.0000 -0.0041 0.0243 0.0226 0.1356 0.0831 -0.1544 -0.4876 + 17 C6 2pz -0.0004 0.0000 -0.0001 0.0144 -0.0089 0.0557 0.2880 -0.1981 -0.3936 0.2414 + 18 H1 1s 0.0000 0.0067 -0.0002 -0.1216 -0.0592 0.2041 -0.0437 0.3179 -0.0265 0.2046 + 19 H2 1s 0.0002 -0.0001 0.0068 -0.1305 -0.0128 -0.2036 0.0332 0.3010 -0.2151 -0.0304 + 20 H3 1s 0.0070 0.0000 0.0001 -0.0391 0.1620 0.0692 0.2172 -0.1858 -0.2913 0.3237 + 21 H4 1s 0.0097 0.0000 0.0000 -0.0707 0.2491 0.0508 0.0471 0.1018 0.0067 -0.3853 + + Orbital 11 12 13 14 15 16 + Energy -0.4464 -0.3922 0.3750 0.5966 0.6629 0.7157 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N1 2py -0.1900 0.0186 0.0041 -0.5337 -0.3759 -0.2230 + 2 N2 2py -0.1759 -0.6078 -0.8053 -0.0389 0.0661 0.0526 + 3 C1 2py 0.3468 -0.0758 0.0184 -0.4493 0.0459 -0.3852 + 4 C2 1s -0.0077 0.0116 -0.0220 -0.0463 -0.0742 -0.1372 + 5 C2 2s 0.0172 -0.0374 0.1196 0.2823 0.4851 0.8939 + 6 C2 2py -0.4098 0.1127 0.0280 -0.5710 0.4016 0.0598 + 7 C2 2pz 0.0876 0.0631 -0.0883 -0.0200 0.1487 0.0033 + 8 C3 1s -0.0020 -0.0264 0.0532 0.0554 -0.0170 0.0915 + 9 C3 2s 0.0215 0.0977 -0.2963 -0.3441 0.1182 -0.5880 + 10 C3 2py 0.3040 -0.2016 0.1928 -0.4006 0.5635 -0.0656 + 11 C3 2pz -0.0430 -0.1252 0.0925 -0.0291 -0.2295 -0.2077 + 12 C4 2py -0.2332 0.1763 0.1425 -0.1619 0.2370 0.1646 + 13 C5 2py -0.1973 -0.5576 0.8077 0.0531 -0.1000 -0.0904 + 14 C6 1s 0.0137 -0.0006 -0.0016 -0.0442 -0.0454 -0.1702 + 15 C6 2s -0.0578 0.0034 0.0085 0.2256 0.2534 1.0753 + 16 C6 2py 0.2491 -0.0376 0.0078 -0.7456 -0.5921 0.4179 + 17 C6 2pz 0.0357 0.0041 0.0026 -0.0241 0.2621 -0.2692 + 18 H1 1s 0.3131 -0.0974 -0.0040 0.5451 -0.6257 0.2536 + 19 H2 1s -0.3239 0.1303 -0.0868 0.3584 -0.6663 -0.4391 + 20 H3 1s -0.0363 0.0145 -0.0092 -0.2890 -0.5448 -0.1629 + 21 H4 1s 0.1412 -0.0243 -0.0011 0.3637 0.3919 -0.9719 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -0.6094 -0.4964 -0.4272 -0.3510 -0.2264 0.2278 0.4087 0.5263 0.7035 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N1 2px -0.3878 -0.0733 0.2464 0.5592 -0.6091 0.2570 0.1648 0.0987 0.2892 + 2 N2 2px -0.0039 -0.1913 -0.4556 0.3619 0.2344 0.3892 -0.6094 0.3707 0.0034 + 3 C1 2px -0.1565 -0.2602 0.3324 0.2438 0.2966 -0.5890 -0.5190 -0.3870 -0.1253 + 4 C2 2px -0.0914 -0.3675 0.2778 -0.0691 0.4681 0.2518 0.5495 0.5607 0.0554 + 5 C3 2px -0.0435 -0.4139 0.0312 -0.3537 -0.1800 0.5479 -0.2196 -0.6705 -0.0239 + 6 C4 2px -0.0224 -0.3690 -0.1617 -0.3011 -0.4425 -0.5291 -0.1546 0.6254 0.0130 + 7 C5 2px -0.0073 -0.2553 -0.4702 0.2652 0.0753 -0.2615 0.6690 -0.5045 -0.0055 + 8 C6 2px -0.4996 0.1472 -0.1531 -0.1604 0.0516 0.0446 0.0571 0.0635 -1.1102 + 9 H4 1s -0.4428 0.1578 -0.2029 -0.2994 0.2476 -0.1200 -0.1069 -0.0973 1.1814 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N1 N2 C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 + 1s 1.9947 1.9975 1.9929 1.9926 1.9928 1.9924 1.9948 1.9921 0.9231 0.9334 0.9244 0.9312 + 2s 1.4219 1.7679 1.1083 1.1172 1.1375 1.0867 1.0694 1.1719 0.0000 0.0000 0.0000 0.0000 + 2px 1.8097 1.0728 0.9268 1.0832 0.9527 1.1129 0.9597 1.0339 0.0000 0.0000 0.0000 0.0000 + 2pz 1.0252 1.3296 0.8439 0.9489 0.9738 0.8683 0.9456 0.9802 0.0000 0.0000 0.0000 0.0000 + 2py 1.0311 1.0405 0.9915 0.9532 0.9771 0.9605 0.9656 0.8945 0.0000 0.0000 0.0000 0.0000 + Total 7.2825 7.2083 5.8634 6.0951 6.0339 6.0207 5.9351 6.0726 0.9231 0.9334 0.9244 0.9312 + + N-E -0.2825 -0.2083 0.1366 -0.0951 -0.0339 -0.0207 0.0649 -0.0726 0.0769 0.0666 0.0756 0.0688 + + Total electronic charge= 78.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 5.6502 Total= 5.6502 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -62.0474 XY= 0.0000 XZ= 0.0000 YY= -55.6062 + YZ= 0.0000 ZZ= -75.1425 + In traceless form (Debye*Ang) + XX= 3.3269 XY= 0.0000 XZ= 0.0000 YY= 12.9888 + YZ= 0.0000 ZZ= -16.3157 +--- Stop Module: last_energy at Fri Oct 7 14:31:11 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:31:12 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:31:12 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MBPT2 with 2000 MB of memory + at 14:31:12 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * DMABN molecule * + * THRESHOLDS * + * 1.0D-10 1.0D-10 1.0D-10 * + * * + ************************************************************************************************************************** + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N1 0.00000 0.00000 2.43037 + 2 N2 0.00000 0.00000 -4.40943 + 3 C1 0.00000 0.00000 1.01944 + 4 C2 0.00000 1.20458 0.29554 + 5 C3 0.00000 1.19941 -1.08263 + 6 C4 0.00000 0.00000 -1.79485 + 7 C5 0.00000 0.00000 -3.25272 + 8 C6 0.00000 1.26710 3.17257 + 9 H1 0.00000 2.14083 -1.61970 + 10 H2 0.00000 2.14892 0.81451 + 11 H3 0.00000 1.05227 4.23803 + 12 H4 0.88496 1.86643 2.94728 + 13 C2 0.00000 -1.20458 0.29554 + 14 C3 0.00000 -1.19941 -1.08263 + 15 C6 0.00000 -1.26710 3.17257 + 16 H1 0.00000 -2.14083 -1.61970 + 17 H2 0.00000 -2.14892 0.81451 + 18 H3 0.00000 -1.05227 4.23803 + 19 H4 -0.88496 1.86643 2.94728 + 20 H4 -0.88496 -1.86643 2.94728 + 21 H4 0.88496 -1.86643 2.94728 + -------------------------------------------- + Nuclear repulsion energy = 545.042359 + + + + Contents of RUNFILE file: + ------------------------- + + Symmetry species 1 2 3 4 + a1 a2 b2 b1 + Number of basis functions 31 4 21 9 + Frozen occupied orbitals 8 0 3 0 + Active occupied orbitals 12 2 9 5 + Active external orbitals 11 2 9 4 + Deleted external orbitals 0 0 0 0 + + + Reference numbers of frozen occupied orbitals according to the original input sequence + symmetry species 1 1 2 3 4 5 6 7 8 + symmetry species 3 1 2 3 + + + Energies of the active occupied orbitals + + symmetry species 1 -1.196358 -1.152265 -1.100186 -0.979007 -0.865074 + -0.765933 -0.698612 -0.640049 -0.591136 -0.531367 + -0.483652 -0.445082 + + symmetry species 2 -0.546358 -0.303634 + + symmetry species 3 -0.979770 -0.938851 -0.789117 -0.612176 -0.555844 + -0.537702 -0.507623 -0.446353 -0.392192 + + symmetry species 4 -0.609439 -0.496415 -0.427181 -0.350982 -0.226441 + + + Energies of the active external orbitals + + symmetry species 1 0.518581 0.541717 0.586617 0.663036 0.687084 + 0.713919 0.765210 0.857241 0.915682 1.121688 + 1.374660 + + symmetry species 2 0.258588 0.677871 + + symmetry species 3 0.375006 0.596574 0.662866 0.715747 0.755032 + 0.783062 0.886930 0.910123 1.088214 + + symmetry species 4 0.227770 0.408698 0.526255 0.703486 + + + ******************************************************************************************************** + * Results * + ******************************************************************************************************** + + Conventional algorithm used... + + SCF energy = -449.9153828740 a.u. + Second-order correlation energy = -0.6437275670 a.u. + + Total energy = -450.5591104410 a.u. + Coefficient for the reference state = 0.8770913924 + + + + + + + + Data processing and timing information: + + Section time(sec) + CPU Elapsed + + Input data processing 0.00 0.06 + Transformation of integrals 0.10 0.21 + MBPT2 calculations (BJAI) 0.00 0.00 + Total MBPT2 calculations 0.10 0.27 + + +--- Stop Module: mbpt2 at Fri Oct 7 14:31:13 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:31:13 2016 /rc=0 --- diff --git a/test/examples/test029.input.out b/test/examples/test029.input.out new file mode 100644 index 0000000000000000000000000000000000000000..f05d56d9b68ce58b11546f44c184382f3f3f2ea7 --- /dev/null +++ b/test/examples/test029.input.out @@ -0,0 +1,5551 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test029.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test029.input.5733 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:31:13 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + butadiene molecule + Symmetry + XY Z + Basis set + C.ANO-L...3s2p. + C1 -3.2886930 -1.1650250 0.0000000 Bohr + C2 -0.7508076 -1.1650250 0.0000000 Bohr + End of basis + Basis set + H.ANO-L...2s. + H1 -4.3067080 0.6343050 0.0000000 Bohr + H2 -4.3067080 -2.9643550 0.0000000 Bohr + H3 0.2672040 -2.9643550 0.0000000 Bohr + End of basis + &SCF &END + TITLE + butadiene molecule + OCCUPIED + 7 6 1 1 + ITERATIONS + 40 + &MBPT2 &END + Title + tButa molecule + !ln -fs $Project.11Ag.JobIph JOBIPH + &RASSCF &END + TITLE + butadiene molecule 11Ag + SYMMETRY + 1 + SPIN + 1 + NACTEL + 4 0 0 + FROZEN + 2 2 0 0 + INACTIVE + 5 4 0 0 + RAS2 + 0 0 2 2 + ITER + 50,25 + CIMX + 25 + LUMORB + !rm -f JOBIPH + !ln -fs $Project.11Bu.JobIph JOBIPH + &RASSCF &END + TITLE + butadiene molecule 11Bu + SYMMETRY + 2 + SPIN + 1 + NACTEL + 4 0 0 + FROZEN + 2 2 0 0 + INACTIVE + 5 4 0 0 + RAS2 + 0 0 2 2 + ITER + 50,25 + CIMX + 25 + LUMORB + !rm -f JOBIPH + !ln -fs $Project.21Ag.JobIph JOBIPH + &RASSCF &END + TITLE + butadiene molecule average 1Ag + SYMMETRY + 1 + SPIN + 1 + NACTEL + 4 0 0 + FROZEN + 2 2 0 0 + INACTIVE + 5 4 0 0 + RAS2 + 0 0 2 2 + CIROOT + 2 2 + 1 2 + 1 1 + LEVSHFT + 0.5 + ITER + 50,25 + CIMX + 25 + LUMORB + !rm -f JOBIPH + !ln -fs $Project.11Ag.JobIph JOBIPH + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 1 + JACO + PACK + 1.d-20 + Convergence + 1.0D-7 + IPEA + 0.0 + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 1 + Shift + 0.1 + Convergence + 1.0D-7 + IPEA + 0.0 + !rm -f JOBIPH + !ln -fs $Project.11Bu.JobIph JOBIPH + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 1 + JACO + PACK + 1.d-20 + Convergence + 1.0D-7 + IPEA + 0.0 + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 1 + Shift + 0.1 + Convergence + 1.0D-7 + IPEA + 0.0 + !rm -f JOBIPH + !ln -fs $Project.21Ag.JobIph JOBIPH + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 2 + JACO + Convergence + 1.0D-7 + IPEA + 0.0 + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 2 + Shift + 0.1 + Convergence + 1.0D-7 + IPEA + 0.0 + !ln -fs $Project.11Ag.JobIph JOB001 + !ln -fs $Project.11Bu.JobIph JOB002 + &RASSI &END + Nrofjobiphs + 2 1 1 + 1 + 1 + !rm -f JOB0?? + &RASSCF &END + TITLE + butadiene molecule 13Bu + SYMMETRY + 2 + SPIN + 3 + NACTEL + 4 0 0 + FROZEN + 2 2 0 0 + INACTIVE + 5 4 0 0 + RAS2 + 0 0 2 2 + ITER + 50,25 + CIMX + 25 + LUMORB + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 1 + JACO + PACK + 1.d-20 + Convergence + 1.0D-7 + IPEA + 0.0 + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 1 + Shift + 0.1 + Convergence + 1.0D-7 + IPEA + 0.0 + &RASSCF &END + TITLE + butadiene molecule 23Bu + SYMMETRY + 2 + SPIN + 3 + NACTEL + 4 0 0 + FROZEN + 2 2 0 0 + INACTIVE + 5 4 0 0 + RAS2 + 0 0 2 2 + CIROot + 1 2 + 2 + ITER + 50,25 + CIMX + 25 + LUMORB + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 2 + JACO + Convergence + 1.0D-7 + IPEA + 0.0 + &CASPT2 &END + Title + tButa + Maxit + 30 + Lroot + 2 + Shift + 0.1 + Convergence + 1.0D-7 + IPEA + 0.0 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:31:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:31:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + butadiene molecule + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the z-axis + Reflection in the xy-plane + + + Character Table for C2h + + E C2(z) s(xy) i + ag 1 1 1 1 xy, Rz + bu 1 -1 1 -1 x, y + au 1 1 -1 -1 z, I + bg 1 -1 -1 1 xz, Ry, yz, Rx + + Unitary symmetry adaptation + + + Basis set label:C.ANO-L...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + Basis set label:H.ANO-L...2S...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 -3.288693 -1.165025 0.000000 -1.740301 -0.616505 0.000000 + 2 C1 3.288693 1.165025 0.000000 1.740301 0.616505 0.000000 + 3 C2 -0.750808 -1.165025 0.000000 -0.397310 -0.616505 0.000000 + 4 C2 0.750808 1.165025 0.000000 0.397310 0.616505 0.000000 + 5 H1 -4.306708 0.634305 0.000000 -2.279012 0.335660 0.000000 + 6 H1 4.306708 -0.634305 0.000000 2.279012 -0.335660 0.000000 + 7 H2 -4.306708 -2.964355 0.000000 -2.279012 -1.568669 0.000000 + 8 H2 4.306708 2.964355 0.000000 2.279012 1.568669 0.000000 + 9 H3 0.267204 -2.964355 0.000000 0.141398 -1.568669 0.000000 + 10 H3 -0.267204 2.964355 0.000000 -0.141398 1.568669 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C1 3 C2 4 C2 5 H1 6 H1 + 1 C1 0.000000 + 2 C1 6.977904 0.000000 + 3 C2 2.537885 4.663336 0.000000 + 4 C2 4.663336 2.537885 2.771999 0.000000 + 5 H1 2.067352 7.613920 3.985225 5.085285 0.000000 + 6 H1 7.613920 2.067352 5.085285 3.985225 8.706337 0.000000 + 7 H2 2.067352 8.645340 3.985225 6.529184 3.598660 8.923008 + 8 H2 8.645340 2.067352 6.529184 3.985225 8.923008 3.598660 + 9 H3 3.985222 5.116754 2.067350 4.157602 5.819882 4.663338 + 10 H3 5.116754 3.985222 4.157602 2.067350 4.663338 5.819882 + + 7 H2 8 H2 9 H3 10 H3 + 7 H2 0.000000 + 8 H2 10.456603 0.000000 + 9 H3 4.573912 7.174064 0.000000 + 10 H3 7.174064 4.573912 5.952747 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C1 3 C2 4 C2 5 H1 6 H1 + 1 C1 0.000000 + 2 C1 3.692548 0.000000 + 3 C2 1.342991 2.467731 0.000000 + 4 C2 2.467731 1.342991 1.466879 0.000000 + 5 H1 1.093995 4.029113 2.108890 2.691017 0.000000 + 6 H1 4.029113 1.093995 2.691017 2.108890 4.607195 0.000000 + 7 H2 1.093995 4.574917 2.108890 3.455095 1.904329 4.721852 + 8 H2 4.574917 1.093995 3.455095 2.108890 4.721852 1.904329 + 9 H3 2.108888 2.707670 1.093995 2.200108 3.079749 2.467732 + 10 H3 2.707670 2.108888 2.200108 1.093995 2.467732 3.079749 + + 7 H2 8 H2 9 H3 10 H3 + 7 H2 0.000000 + 8 H2 5.533396 0.000000 + 9 H3 2.420410 3.796351 0.000000 + 10 H3 3.796351 2.420410 3.150058 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 C2 1 C1 5 H1 119.50 + 3 C2 1 C1 7 H2 119.50 + 5 H1 1 C1 7 H2 121.00 + 4 C2 2 C1 6 H1 119.50 + 4 C2 2 C1 8 H2 119.50 + 6 H1 2 C1 8 H2 121.00 + 1 C1 3 C2 4 C2 122.80 + 1 C1 3 C2 9 H3 119.50 + 4 C2 3 C2 9 H3 117.70 + 2 C1 4 C2 3 C2 122.80 + 2 C1 4 C2 10 H3 119.50 + 3 C2 4 C2 10 H3 117.70 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 5 H1 1 C1 3 C2 9 H3 119.50 119.50 -180.00 + 7 H2 1 C1 3 C2 9 H3 119.50 119.50 0.00 + 6 H1 2 C1 4 C2 10 H3 119.50 119.50 -180.00 + 8 H2 2 C1 4 C2 10 H3 119.50 119.50 0.00 + 4 C2 3 C2 1 C1 5 H1 122.80 119.50 0.00 + 4 C2 3 C2 1 C1 7 H2 122.80 119.50 -180.00 + 1 C1 3 C2 4 C2 2 C1 122.80 122.80 -180.00 + 1 C1 3 C2 4 C2 10 H3 122.80 117.70 0.00 + 9 H3 3 C2 4 C2 10 H3 117.70 117.70 -180.00 + 3 C2 4 C2 2 C1 6 H1 122.80 119.50 0.00 + 3 C2 4 C2 2 C1 8 H2 122.80 119.50 -180.00 + 2 C1 4 C2 3 C2 9 H3 122.80 117.70 0.00 + + + Nuclear Potential Energy 103.44299799 au + + + Basis set specifications : + Symmetry species ag bu au bg + Basis functions 20 20 4 4 + +--- Stop Module: seward at Fri Oct 7 14:31:16 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:31:17 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:31:17 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + + Title: + butadiene molecule + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.74030 -0.61650 0.00000 + 2 C2 -0.39731 -0.61650 0.00000 + 3 H1 -2.27901 0.33566 0.00000 + 4 H2 -2.27901 -1.56867 0.00000 + 5 H3 0.14140 -1.56867 0.00000 + 6 C1 1.74030 0.61650 0.00000 + 7 C2 0.39731 0.61650 0.00000 + 8 H1 2.27901 -0.33566 0.00000 + 9 H2 2.27901 1.56867 0.00000 + 10 H3 -0.14140 1.56867 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 103.442998 + + + Orbital specifications : + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 0 0 0 0 + Occupied orbitals 7 6 1 1 + Secondary orbitals 13 14 3 3 + Deleted orbitals 0 0 0 0 + Total number of orbitals 20 20 4 4 + Number of basis functions 20 20 4 4 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 40 + Maximum number of NDDO SCF iterations 40 + Maximum number of HF SCF iterations 40 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -154.41646619 -404.41583910 146.55637492 0.00E+00 0.29E+00* 0.13E+00* 0.70E+01 0.72E+02 NoneDa 0. + 2 -154.82274010 -414.28658963 156.02085154 -0.41E+00* 0.17E+00* 0.64E-01* 0.24E+01 0.82E+01 Damp 0. + 3 -154.86869524 -410.78018812 152.46849490 -0.46E-01* 0.75E-01* 0.22E-01* 0.82E+00 0.13E+01 Damp 0. + 4 -154.87606343 -412.26218804 153.94312662 -0.74E-02* 0.52E-01* 0.22E-01* 0.27E+00 0.11E+00 QNRc2D 0. + 5 -154.87902472 -411.85280304 153.53078033 -0.30E-02* 0.51E-02* 0.29E-02* 0.49E-01 0.46E-01 QNRc2D 0. + 6 -154.87906789 -411.79815387 153.47608799 -0.43E-04* 0.17E-02* 0.37E-03* 0.86E-02 0.12E-01 QNRc2D 0. + 7 -154.87907440 -411.81204570 153.48997331 -0.65E-05* 0.41E-03* 0.87E-04 0.19E-02 0.49E-03 QNRc2D 0. + 8 -154.87907465 -411.81401699 153.49194435 -0.24E-06* 0.85E-04* 0.17E-04 0.84E-03 0.85E-03 QNRc2D 0. + 9 -154.87907466 -411.81395886 153.49188622 -0.90E-08* 0.15E-04 0.39E-05 0.18E-03 0.74E-04 QNRc2D 0. + 10 -154.87907466 -411.81397360 153.49190096 -0.24E-09 0.26E-05 0.48E-06 0.38E-04 0.29E-04 QNRc2D 0. + + Convergence after 10 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -154.8790746553 + One-electron energy -411.8139736036 + Two-electron energy 153.4919009584 + Nuclear repulsion energy 103.4429979899 + Kinetic energy (interpolated) 154.9855164496 + Virial theorem 0.9993132146 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000004849 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2567 -11.2465 -1.1049 -0.8292 -0.6502 -0.5620 -0.5023 0.1079 0.2270 0.2735 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0783 0.9964 0.0392 -0.0293 -0.0020 0.0003 0.0028 -0.1563 0.1731 0.0128 + 2 C1 2s 0.0022 -0.0014 -0.3718 0.5458 -0.0749 0.1062 -0.0016 -1.1082 1.1719 0.0451 + 3 C1 3s 0.0008 -0.0031 0.0451 -0.0254 -0.0081 0.0028 0.0096 -0.4402 0.4330 0.0215 + 4 C1 2px 0.0013 -0.0006 -0.1162 -0.1402 0.1677 0.5108 0.0543 0.3379 0.6609 -0.0781 + 5 C1 3px 0.0006 -0.0006 0.0534 0.0143 -0.0323 -0.1270 0.0178 0.1224 0.8160 -0.1022 + 6 C1 2py -0.0008 -0.0005 0.0177 -0.0784 -0.4428 0.0972 0.4376 -0.1565 -0.0654 -1.4444 + 7 C1 3py -0.0007 -0.0005 0.0329 -0.0204 0.0663 -0.0480 0.0163 -0.1593 -0.0390 -0.6138 + 8 C2 1s 0.9964 -0.0781 0.0605 0.0126 -0.0027 -0.0108 0.0014 -0.0896 -0.2675 -0.0231 + 9 C2 2s -0.0007 0.0014 -0.5467 -0.4020 0.0533 -0.0492 -0.0829 -0.6475 -1.7171 -0.0937 + 10 C2 3s -0.0031 0.0008 0.0702 -0.0014 -0.0035 -0.0264 0.0052 -0.2700 -0.6015 -0.0693 + 11 C2 2px 0.0009 -0.0021 0.0222 -0.2711 -0.1138 -0.4867 -0.0159 -0.5057 0.4061 0.1033 + 12 C2 3px 0.0007 -0.0012 -0.0246 0.0787 0.0485 0.1666 0.0642 -0.3445 0.2982 0.1241 + 13 C2 2py 0.0011 0.0011 -0.0986 -0.0829 -0.3845 0.0592 -0.6236 0.5855 0.3905 0.3209 + 14 C2 3py 0.0006 0.0012 0.0080 0.0956 0.1070 0.0045 0.0257 0.3848 0.1076 0.3216 + 15 H1 1s 0.0007 0.0011 -0.1044 0.1896 -0.2999 -0.1192 0.2714 0.5085 -0.3237 1.7089 + 16 H1 2s 0.0007 0.0002 -0.0003 -0.0524 0.0826 0.0044 -0.0420 0.4780 -0.3048 1.5477 + 17 H2 1s -0.0003 0.0004 -0.0476 0.2039 0.1567 -0.3041 -0.2449 0.4498 -0.1369 -1.7852 + 18 H2 2s 0.0000 -0.0003 0.0328 -0.0735 -0.0349 0.0132 0.0907 0.4185 -0.2886 -1.5662 + 19 H3 1s 0.0012 0.0014 -0.1369 -0.0556 0.2084 -0.2744 0.3522 0.6650 0.6510 -0.0098 + 20 H3 2s 0.0003 0.0012 0.0109 0.0870 -0.0461 0.0319 -0.0722 0.6319 0.6164 0.0995 + + Orbital 11 12 13 + Energy 0.4035 0.4399 0.5161 + Occ. No. 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0447 -0.0554 -0.1010 + 2 C1 2s 0.4586 -0.1903 -0.1591 + 3 C1 3s 0.0296 -0.1087 0.1822 + 4 C1 2px -1.6427 -0.8129 -0.8145 + 5 C1 3px -1.5753 -0.4686 -0.2011 + 6 C1 2py 0.6122 -2.0373 -1.0722 + 7 C1 3py 0.5601 -1.9358 -0.9915 + 8 C2 1s 0.0325 0.0801 -0.0943 + 9 C2 2s -0.0136 0.4802 -0.2750 + 10 C2 3s -0.0439 0.0420 0.2362 + 11 C2 2px -1.3699 -1.1095 -1.7459 + 12 C2 3px -0.9497 -1.1499 -1.8495 + 13 C2 2py 1.1737 0.8432 1.7235 + 14 C2 3py 0.8003 0.2975 2.2432 + 15 H1 1s -2.4915 1.4727 -0.5238 + 16 H1 2s -1.4858 0.9156 -0.0517 + 17 H2 1s -0.7561 -3.0592 -1.8648 + 18 H2 2s -0.5396 -1.9607 -0.8752 + 19 H3 1s 2.9070 1.2864 1.4809 + 20 H3 2s 2.1004 1.1900 1.1903 + + Molecular orbitals for symmetry species 2: bu + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2559 -11.2465 -1.0140 -0.7612 -0.6495 -0.5546 0.1335 0.1491 0.3072 0.3514 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0866 0.9958 0.0530 -0.0146 -0.0005 -0.0027 0.2142 -0.0224 0.0195 -0.0049 + 2 C1 2s 0.0018 -0.0013 -0.5390 0.2343 -0.1522 0.0101 1.5632 -0.1704 0.0804 0.0596 + 3 C1 3s 0.0004 -0.0031 0.0602 -0.0178 -0.0012 -0.0039 0.5857 -0.0542 -0.0094 -0.0362 + 4 C1 2px 0.0008 -0.0010 -0.0941 -0.1943 0.4479 0.1879 -0.1297 -0.0248 -1.0576 -1.8643 + 5 C1 3px -0.0001 -0.0011 0.0731 0.0387 -0.1004 -0.0353 0.0780 -0.0717 -1.0790 -1.7773 + 6 C1 2py 0.0012 0.0004 -0.0302 0.1394 0.2664 -0.5419 -0.1054 -0.5285 1.1530 -0.9151 + 7 C1 3py 0.0010 0.0003 -0.0313 -0.0439 -0.0352 0.0444 -0.0543 -0.1725 0.6965 -0.4539 + 8 C2 1s 0.9955 -0.0865 0.0365 0.0213 -0.0070 -0.0063 0.0109 0.1475 0.3011 0.0459 + 9 C2 2s -0.0033 0.0014 -0.3681 -0.4137 0.1960 -0.1569 0.0638 1.0378 1.9393 0.0214 + 10 C2 3s -0.0042 0.0007 0.0414 0.0203 -0.0004 -0.0229 0.0570 0.3789 0.6132 0.0536 + 11 C2 2px -0.0007 -0.0018 0.2191 -0.1403 -0.2997 -0.2535 0.4333 0.3245 0.2225 -1.3620 + 12 C2 3px -0.0002 -0.0012 -0.0700 0.0155 0.1175 0.0592 0.3233 0.1627 0.2166 -0.8311 + 13 C2 2py -0.0026 -0.0010 0.1051 0.2800 0.1542 0.1923 0.2281 -0.4562 0.5294 -0.0656 + 14 C2 3py -0.0022 -0.0010 0.0313 -0.0785 -0.0347 0.0133 0.2181 -0.1406 0.3446 -0.1700 + 15 H1 1s -0.0008 0.0001 -0.0949 0.2500 -0.0724 -0.3839 -0.5555 0.7911 -2.1211 -0.3650 + 16 H1 2s -0.0005 -0.0006 0.0596 -0.0268 0.0116 0.0902 -0.5023 0.7137 -1.4569 -0.0096 + 17 H2 1s 0.0005 0.0006 -0.1524 0.0555 -0.3489 0.2528 -0.7082 -0.5126 1.0902 -2.7647 + 18 H2 2s 0.0004 -0.0002 0.0159 -0.0353 0.0788 -0.0635 -0.6597 -0.4614 0.9193 -1.9645 + 19 H3 1s -0.0005 -0.0005 -0.0348 -0.3511 -0.1600 -0.2207 -0.0498 -1.4315 0.0896 1.2254 + 20 H3 2s -0.0012 -0.0002 0.0570 0.0608 -0.0015 0.0722 -0.0408 -1.1795 -0.0173 1.0214 + + Orbital 11 12 + Energy 0.4725 0.4917 + Occ. No. 0.0000 0.0000 + + 1 C1 1s 0.0769 -0.0627 + 2 C1 2s 0.5227 -0.1095 + 3 C1 3s 0.0668 0.1595 + 4 C1 2px -0.1615 -1.4898 + 5 C1 3px -0.3481 -0.8018 + 6 C1 2py -0.2313 1.2261 + 7 C1 3py -0.4857 0.9222 + 8 C2 1s 0.0177 -0.0634 + 9 C2 2s 0.1123 -0.2091 + 10 C2 3s -0.0065 0.0033 + 11 C2 2px 0.3344 -1.6417 + 12 C2 3px 0.3201 -1.9071 + 13 C2 2py -1.7583 -2.0749 + 14 C2 3py -1.4297 -1.6664 + 15 H1 1s 0.3599 -3.0389 + 16 H1 2s 0.0189 -2.0556 + 17 H2 1s -0.7706 -0.7185 + 18 H2 2s -0.0750 -0.2737 + 19 H3 1s -2.9588 -1.3176 + 20 H3 2s -1.6651 -1.0083 + + Molecular orbitals for symmetry species 3: au + + Orbital 1 2 3 + Energy -0.4526 0.0930 0.2955 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C1 2pz 0.4734 1.1377 0.2709 + 2 C1 3pz -0.0375 0.5082 -0.4857 + 3 C2 2pz 0.6402 -0.8673 0.0894 + 4 C2 3pz -0.0440 -0.3203 -0.4963 + + Molecular orbitals for symmetry species 4: bg + + Orbital 1 2 3 + Energy -0.3292 0.1891 0.4398 + Occ. No. 2.0000 0.0000 0.0000 + + 1 C1 2pz -0.7342 -1.0042 0.2884 + 2 C1 3pz -0.0245 -0.7396 -0.8326 + 3 C2 2pz -0.6031 1.6718 -0.4649 + 4 C2 3pz -0.0656 0.9835 -0.6922 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8088 0.7888 0.8137 + 2s 1.1950 1.1683 0.0384 0.0381 0.0488 + 2px 0.9482 0.8836 0.0000 0.0000 0.0000 + 2pz 1.0093 1.0195 0.0000 0.0000 0.0000 + 2py 1.1367 0.9948 0.0000 0.0000 0.0000 + 3s -0.0071 -0.0085 0.0000 0.0000 0.0000 + 3px 0.0554 0.1106 0.0000 0.0000 0.0000 + 3pz -0.0094 -0.0194 0.0000 0.0000 0.0000 + 3py -0.0142 0.0025 0.0000 0.0000 0.0000 + Total 6.3131 6.1503 0.8472 0.8270 0.8625 + + N-E -0.3131 -0.1503 0.1528 0.1730 0.1375 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.2749 -6.1084 -0.8742 -0.8635 -0.8791 + + Total -0.2749 -0.1084 0.1258 0.1365 0.1209 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 1.991 | C2 :E H3 :E 1.000 + C1 :E H1 :E 0.998 | C2 :xy H3 :xy 1.000 + C1 :xy C2 :xy 1.991 | C2 :E C2 :xy 1.000 + C1 :xy H1 :xy 0.998 | C1 :E H2 :E 0.986 + C1 :xy H2 :xy 0.986 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 21.897 electrons involved in 9 bonds. + The remaining 0.104 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -24.6921 XY= -0.5094 XZ= 0.0000 YY= -24.0308 + YZ= 0.0000 ZZ= -31.2438 + In traceless form (Debye*Ang) + XX= 2.9452 XY= -0.7641 XZ= 0.0000 YY= 3.9371 + YZ= 0.0000 ZZ= -6.8824 +--- Stop Module: scf at Fri Oct 7 14:31:18 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:31:18 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MBPT2 with 2000 MB of memory + at 14:31:19 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * tButa molecule * + * * + ************************************************************************************************************************** + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.74030 -0.61650 0.00000 + 2 C2 -0.39731 -0.61650 0.00000 + 3 H1 -2.27901 0.33566 0.00000 + 4 H2 -2.27901 -1.56867 0.00000 + 5 H3 0.14140 -1.56867 0.00000 + 6 C1 1.74030 0.61650 0.00000 + 7 C2 0.39731 0.61650 0.00000 + 8 H1 2.27901 -0.33566 0.00000 + 9 H2 2.27901 1.56867 0.00000 + 10 H3 -0.14140 1.56867 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 103.442998 + + + + Contents of RUNFILE file: + ------------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Number of basis functions 20 20 4 4 + Frozen occupied orbitals 2 2 0 0 + Active occupied orbitals 5 4 1 1 + Active external orbitals 13 14 3 3 + Deleted external orbitals 0 0 0 0 + + + Reference numbers of frozen occupied orbitals according to the original input sequence + symmetry species 1 1 2 + symmetry species 2 1 2 + + + Energies of the active occupied orbitals + + symmetry species 1 -1.104859 -0.829214 -0.650204 -0.562040 -0.502258 + + symmetry species 2 -1.013983 -0.761204 -0.649538 -0.554608 + + symmetry species 3 -0.452555 + + symmetry species 4 -0.329179 + + + Energies of the active external orbitals + + symmetry species 1 0.107911 0.227044 0.273509 0.403538 0.439945 + 0.516110 0.843846 0.884277 1.046134 1.164032 + 1.188486 1.256575 1.965356 + + symmetry species 2 0.133534 0.149050 0.307226 0.351425 0.472453 + 0.491714 0.688306 0.793422 0.936452 0.975588 + 1.010263 1.288088 1.619589 2.241519 + + symmetry species 3 0.093003 0.295497 0.641964 + + symmetry species 4 0.189091 0.439784 0.628322 + + + ******************************************************************************************************** + * Results * + ******************************************************************************************************** + + Conventional algorithm used... + + SCF energy = -154.8790746553 a.u. + Second-order correlation energy = -0.3342664628 a.u. + + Total energy = -155.2133411181 a.u. + Coefficient for the reference state = 0.9320178981 + + + + + + + + Data processing and timing information: + + Section time(sec) + CPU Elapsed + + Input data processing 0.00 0.06 + Transformation of integrals 0.03 0.16 + MBPT2 calculations (BJAI) 0.00 0.01 + Total MBPT2 calculations 0.03 0.23 + + +--- Stop Module: mbpt2 at Fri Oct 7 14:31:19 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: rasscf at Fri Oct 7 14:31:20 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:31:20 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.74030 -0.61650 0.00000 + 2 C2 -0.39731 -0.61650 0.00000 + 3 H1 -2.27901 0.33566 0.00000 + 4 H2 -2.27901 -1.56867 0.00000 + 5 H3 0.14140 -1.56867 0.00000 + 6 C1 1.74030 0.61650 0.00000 + 7 C2 0.39731 0.61650 0.00000 + 8 H1 2.27901 -0.33566 0.00000 + 9 H2 2.27901 1.56867 0.00000 + 10 H3 -0.14140 1.56867 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 103.442998 + + + + Wave function specifications: + ----------------------------- + + Number of frozen shell electrons 8 + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of frozen orbitals 4 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 13 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 12 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 5 1 -154.90920184 0.00E+00 -0.39E+00* 2 4 3 0.24E-01* 0.00 0.00 SX NO 0.00 + 2 1 5 1 -154.93549909 -0.26E-01* 0.71E-01 1 3 4 0.20E-01* 0.00 0.00 SX NO 0.00 + 3 1 5 1 -154.93851110 -0.30E-02* 0.29E-01 1 3 4 0.79E-02* 0.00 0.00 SX NO 0.00 + 4 1 5 1 -154.93914134 -0.63E-03* -0.13E-01 1 3 4 0.43E-02* 0.00 0.00 SX NO 0.00 + 5 1 5 1 -154.93927677 -0.14E-03* -0.10E-01 1 3 4 0.17E-02* 0.00 1.81 LS YES 0.00 + 6 1 4 1 -154.93931264 -0.36E-04* 0.27E-02 1 3 3 0.52E-03* 0.00 1.07 QN YES 0.00 + 7 1 4 1 -154.93931474 -0.21E-05* -0.81E-03 6 15 1 0.35E-03* 0.00 0.85 QN YES 0.00 + 8 1 4 1 -154.93931521 -0.47E-06* 0.48E-03 6 18 2 -0.47E-04 0.00 1.30 QN YES 0.00 + 9 1 4 1 -154.93931528 -0.67E-07* 0.14E-03 3 14 2 0.67E-04 0.00 0.97 QN YES 0.00 + 10 1 3 1 -154.93931529 -0.16E-07* -0.58E-04 3 14 2 0.97E-05 0.00 0.97 QN YES 0.00 + 11 1 3 1 -154.93931530 -0.15E-08 0.57E-04 6 15 1 0.19E-04 0.00 1.22 QN YES 0.00 + Convergence after 11 iterations + 12 1 3 1 -154.93931530 -0.31E-09 0.57E-04 3 14 2 -0.10E-04 0.00 1.22 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -154.939315 + conf/sym 33 44 Coeff Weight + 1 22 00 0.18726 0.03507 + 2 20 20 -0.95050 0.90345 + 4 20 02 0.07281 0.00530 + 6 ud ud 0.13235 0.01752 + 8 02 20 0.08618 0.00743 + 11 uu dd -0.14948 0.02234 + 12 00 22 0.08279 0.00685 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.927610 0.128811 + sym 4: 1.875442 0.068137 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 13 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -154.93931530 + RASSCF energy for state 1 -154.93931530 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.139E-03 + Max non-diagonal density matrix element 0.573E-04 + Maximum BLB matrix element -0.101E-04 + (orbital pair 3, 14 in symmetry 2) + Norm of electronic gradient 0.315E-04 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -154.93931530 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 + Energy 0.0000 0.0000 -1.0948 -0.8209 -0.6420 -0.5528 -0.4944 0.1098 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0783 0.9964 0.0393 -0.0288 -0.0021 -0.0001 0.0027 -0.1571 + 2 C1 2s 0.0022 -0.0014 -0.3730 0.5473 -0.0732 0.1097 0.0004 -1.1134 + 3 C1 3s 0.0008 -0.0031 0.0444 -0.0220 -0.0084 0.0017 0.0094 -0.4448 + 4 C1 2px 0.0013 -0.0006 -0.1156 -0.1405 0.1631 0.5110 0.0589 0.3391 + 5 C1 3px 0.0006 -0.0006 0.0535 0.0153 -0.0307 -0.1245 0.0164 0.1239 + 6 C1 2py -0.0008 -0.0005 0.0168 -0.0777 -0.4443 0.0898 0.4340 -0.1596 + 7 C1 3py -0.0007 -0.0005 0.0318 -0.0202 0.0649 -0.0467 0.0199 -0.1628 + 8 C2 1s 0.9964 -0.0781 0.0603 0.0125 -0.0024 -0.0106 0.0016 -0.0897 + 9 C2 2s -0.0007 0.0014 -0.5470 -0.4055 0.0518 -0.0472 -0.0858 -0.6478 + 10 C2 3s -0.0031 0.0008 0.0681 -0.0037 -0.0027 -0.0266 0.0051 -0.2725 + 11 C2 2px 0.0009 -0.0021 0.0211 -0.2664 -0.1125 -0.4915 -0.0237 -0.5119 + 12 C2 3px 0.0007 -0.0012 -0.0265 0.0776 0.0465 0.1605 0.0649 -0.3500 + 13 C2 2py 0.0011 0.0011 -0.0951 -0.0812 -0.3815 0.0606 -0.6270 0.5909 + 14 C2 3py 0.0006 0.0012 0.0096 0.0933 0.1039 0.0065 0.0213 0.3910 + 15 H1 1s 0.0007 0.0011 -0.1048 0.1913 -0.3026 -0.1231 0.2704 0.5104 + 16 H1 2s 0.0007 0.0002 0.0004 -0.0520 0.0818 0.0050 -0.0406 0.4804 + 17 H2 1s -0.0003 0.0004 -0.0496 0.2062 0.1623 -0.3034 -0.2492 0.4473 + 18 H2 2s 0.0000 -0.0003 0.0323 -0.0732 -0.0358 0.0106 0.0880 0.4191 + 19 H3 1s 0.0012 0.0014 -0.1356 -0.0584 0.2090 -0.2774 0.3541 0.6667 + 20 H3 2s 0.0003 0.0012 0.0127 0.0861 -0.0449 0.0321 -0.0699 0.6352 + + + + Molecular orbitals for symmetry species 2: bu + + + Orbital 1 2 3 4 5 6 7 + Energy 0.0000 0.0000 -1.0046 -0.7536 -0.6411 -0.5471 0.1355 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0866 0.9958 0.0529 -0.0141 -0.0007 -0.0026 0.2145 + 2 C1 2s 0.0018 -0.0013 -0.5406 0.2363 -0.1488 0.0106 1.5661 + 3 C1 3s 0.0004 -0.0031 0.0584 -0.0154 -0.0029 -0.0037 0.5900 + 4 C1 2px 0.0008 -0.0010 -0.0938 -0.1933 0.4451 0.1920 -0.1294 + 5 C1 3px -0.0001 -0.0011 0.0719 0.0391 -0.0988 -0.0349 0.0779 + 6 C1 2py 0.0012 0.0004 -0.0283 0.1389 0.2701 -0.5384 -0.1102 + 7 C1 3py 0.0010 0.0003 -0.0301 -0.0428 -0.0340 0.0400 -0.0561 + 8 C2 1s 0.9955 -0.0865 0.0364 0.0209 -0.0068 -0.0061 0.0117 + 9 C2 2s -0.0033 0.0014 -0.3671 -0.4170 0.1997 -0.1528 0.0691 + 10 C2 3s -0.0042 0.0007 0.0404 0.0170 0.0007 -0.0228 0.0597 + 11 C2 2px -0.0007 -0.0018 0.2168 -0.1369 -0.2995 -0.2548 0.4378 + 12 C2 3px -0.0002 -0.0012 -0.0705 0.0152 0.1148 0.0589 0.3261 + 13 C2 2py -0.0026 -0.0010 0.1034 0.2782 0.1516 0.1948 0.2269 + 14 C2 3py -0.0022 -0.0010 0.0294 -0.0771 -0.0346 0.0153 0.2190 + 15 H1 1s -0.0008 0.0001 -0.0977 0.2509 -0.0700 -0.3876 -0.5481 + 16 H1 2s -0.0005 -0.0006 0.0586 -0.0269 0.0095 0.0885 -0.4977 + 17 H2 1s 0.0005 0.0006 -0.1534 0.0571 -0.3535 0.2521 -0.7111 + 18 H2 2s 0.0004 -0.0002 0.0167 -0.0343 0.0781 -0.0618 -0.6650 + 19 H3 1s -0.0005 -0.0005 -0.0364 -0.3524 -0.1601 -0.2252 -0.0574 + 20 H3 2s -0.0012 -0.0002 0.0562 0.0606 -0.0020 0.0703 -0.0478 + + + + Molecular orbitals for symmetry species 3: au + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9276 0.1288 + + 1 C1 2pz 0.4825 0.9651 + 2 C1 3pz -0.0468 -0.0174 + 3 C2 2pz 0.6398 -0.7150 + 4 C2 3pz -0.0569 0.0181 + + + + Molecular orbitals for symmetry species 4: bg + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.8754 0.0681 + + 1 C1 2pz -0.7300 -0.7777 + 2 C1 3pz 0.0045 0.0540 + 3 C2 2pz -0.6072 1.1556 + 4 C2 3pz -0.0416 0.0379 + + Von Neumann Entropy (Root 1) = 0.55918 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8160 0.7974 0.8202 + 2s 1.1973 1.1715 0.0375 0.0371 0.0467 + 2px 0.9455 0.8820 0.0000 0.0000 0.0000 + 2pz 1.0107 1.0206 0.0000 0.0000 0.0000 + 2py 1.1318 0.9931 0.0000 0.0000 0.0000 + 3s -0.0074 -0.0098 0.0000 0.0000 0.0000 + 3px 0.0530 0.1059 0.0000 0.0000 0.0000 + 3pz -0.0107 -0.0207 0.0000 0.0000 0.0000 + 3py -0.0147 -0.0015 0.0000 0.0000 0.0000 + Total 6.3049 6.1402 0.8535 0.8345 0.8669 + + N-E -0.3049 -0.1402 0.1465 0.1655 0.1331 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -24.8209 XY= -0.4260 XZ= 0.0000 YY= -23.9803 + YZ= 0.0000 ZZ= -30.0951 + In traceless form (Debye*Ang) + XX= 2.2168 XY= -0.6389 XZ= 0.0000 YY= 3.4776 + YZ= 0.0000 ZZ= -5.6945 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.2587 -6.1036 -0.8805 -0.8707 -0.8864 + + Total -0.2587 -0.1036 0.1195 0.1293 0.1136 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 1.000 | C2 :E H3 :E 1.000 + C1 :E H1 :E 1.000 | C2 :xy H3 :xy 1.000 + C1 :xy C2 :xy 1.000 | C2 :E C2 :xy 1.000 + C1 :xy H1 :xy 1.000 | C1 :E H2 :E 0.987 + C1 :xy H2 :xy 0.987 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 17.945 electrons involved in 9 bonds. + The remaining 4.056 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:31:21 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: rasscf at Fri Oct 7 14:31:22 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:31:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.74030 -0.61650 0.00000 + 2 C2 -0.39731 -0.61650 0.00000 + 3 H1 -2.27901 0.33566 0.00000 + 4 H2 -2.27901 -1.56867 0.00000 + 5 H3 0.14140 -1.56867 0.00000 + 6 C1 1.74030 0.61650 0.00000 + 7 C2 0.39731 0.61650 0.00000 + 8 H1 2.27901 -0.33566 0.00000 + 9 H2 2.27901 1.56867 0.00000 + 10 H3 -0.14140 1.56867 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 103.442998 + + + + Wave function specifications: + ----------------------------- + + Number of frozen shell electrons 8 + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of frozen orbitals 4 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 8 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 8 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 11 1 -154.56839803 0.00E+00 -0.17E+00* 2 4 3 -0.15E+00* 0.24 0.00 SX NO 0.00 + 2 1 12 1 -154.61403847 -0.46E-01* 0.63E-01 2 4 3 -0.55E-01* 0.18 0.00 SX NO 0.00 + 3 1 7 1 -154.62324617 -0.92E-02* 0.30E-01 2 4 3 -0.27E-01* 0.18 0.00 SX NO 0.00 + 4 1 7 1 -154.62565339 -0.24E-02* 0.20E-01 2 4 3 -0.12E-01* 0.18 0.00 SX NO 0.00 + 5 1 6 1 -154.62637707 -0.72E-03* -0.28E-01 2 3 3 0.73E-02* 0.18 2.50 LS YES 0.00 + 6 1 6 1 -154.62676709 -0.39E-03* 0.25E-01 2 4 3 0.28E-02* 0.18 1.06 QN YES 0.00 + 7 1 6 1 -154.62686076 -0.94E-04* -0.88E-01 2 4 3 0.22E-02* 0.18 2.50 QN YES 0.00 + 8 1 5 1 -154.62702993 -0.17E-03* -0.53E-01 1 3 4 -0.14E-02* 0.18 1.69 LS YES 0.00 + 9 1 5 1 -154.62705318 -0.23E-04* -0.20E-01 1 3 4 -0.23E-02* 0.19 0.89 QN YES 0.00 + 10 1 5 1 -154.62709407 -0.41E-04* 0.26E-01 1 3 4 -0.17E-02* 0.19 2.37 LS YES 0.00 + 11 1 5 1 -154.62712080 -0.27E-04* 0.20E-01 2 4 3 -0.14E-02* 0.19 1.33 QN YES 0.00 + 12 1 5 1 -154.62713229 -0.11E-04* 0.18E-02 2 4 3 -0.41E-03* 0.19 1.18 QN YES 0.00 + 13 1 4 1 -154.62713376 -0.15E-05* 0.18E-02 1 3 4 0.25E-03* 0.19 1.30 QN YES 0.00 + 14 1 4 1 -154.62713399 -0.24E-06* 0.55E-03 1 3 4 0.60E-04 0.19 1.10 QN YES 0.00 + 15 1 3 1 -154.62713401 -0.19E-07* 0.63E-04 1 3 3 -0.16E-04 0.19 1.02 QN YES 0.00 + 16 1 3 1 -154.62713401 -0.16E-08 0.34E-03 6 15 1 -0.22E-04 0.19 1.34 QN YES 0.00 + Convergence after 16 iterations + 17 1 3 1 -154.62713400 0.10E-07* 0.34E-03 6 15 1 0.53E-04 0.19 1.34 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -154.627134 + conf/sym 33 44 Coeff Weight + 1 2u d0 0.99527 0.99055 + 4 u2 0d 0.06116 0.00374 + 8 0u d2 -0.06989 0.00488 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.985635 1.002956 + sym 4: 0.996648 0.014761 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 8 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -154.62713400 + RASSCF energy for state 1 -154.62713400 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000001 + Max change in MO coefficients -0.509E-03 + Max non-diagonal density matrix element 0.343E-03 + Maximum BLB matrix element 0.528E-04 + (orbital pair 6, 15 in symmetry 1) + Norm of electronic gradient 0.129E-03 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -154.62713400 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 + Energy 0.0000 0.0000 -1.1255 -0.8460 -0.6685 -0.5822 -0.5181 0.1028 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0783 0.9964 0.0388 -0.0284 -0.0016 0.0019 0.0025 -0.1502 + 2 C1 2s 0.0022 -0.0014 -0.3680 0.5585 -0.0866 0.0883 -0.0027 -1.0669 + 3 C1 3s 0.0008 -0.0031 0.0484 -0.0250 -0.0079 0.0032 0.0092 -0.4201 + 4 C1 2px 0.0013 -0.0006 -0.1233 -0.1201 0.1705 0.5054 0.0547 0.3520 + 5 C1 3px 0.0006 -0.0006 0.0576 0.0129 -0.0348 -0.1373 0.0162 0.1401 + 6 C1 2py -0.0008 -0.0005 0.0211 -0.0802 -0.4441 0.1002 0.4698 -0.1588 + 7 C1 3py -0.0007 -0.0005 0.0359 -0.0191 0.0629 -0.0471 0.0217 -0.1613 + 8 C2 1s 0.9964 -0.0781 0.0604 0.0103 -0.0012 -0.0096 0.0024 -0.0969 + 9 C2 2s -0.0007 0.0014 -0.5507 -0.4114 0.0615 -0.0450 -0.0777 -0.6939 + 10 C2 3s -0.0031 0.0008 0.0724 -0.0080 -0.0020 -0.0281 0.0058 -0.2842 + 11 C2 2px 0.0009 -0.0021 0.0215 -0.2820 -0.1105 -0.4732 -0.0206 -0.4924 + 12 C2 3px 0.0007 -0.0012 -0.0357 0.0782 0.0535 0.1751 0.0612 -0.3340 + 13 C2 2py 0.0011 0.0011 -0.0963 -0.0837 -0.4024 0.0695 -0.6185 0.5931 + 14 C2 3py 0.0006 0.0012 0.0078 0.0979 0.1064 -0.0011 0.0232 0.3824 + 15 H1 1s 0.0007 0.0011 -0.1048 0.1816 -0.2790 -0.1295 0.2572 0.4950 + 16 H1 2s 0.0007 0.0002 -0.0035 -0.0517 0.0908 0.0023 -0.0558 0.4653 + 17 H2 1s -0.0003 0.0004 -0.0446 0.1963 0.1330 -0.3002 -0.2331 0.4394 + 18 H2 2s 0.0000 -0.0003 0.0322 -0.0726 -0.0379 0.0167 0.1037 0.4046 + 19 H3 1s 0.0012 0.0014 -0.1334 -0.0503 0.2060 -0.2750 0.3402 0.6892 + 20 H3 2s 0.0003 0.0012 0.0127 0.0898 -0.0528 0.0347 -0.0730 0.6501 + + + + Molecular orbitals for symmetry species 2: bu + + + Orbital 1 2 3 4 5 6 7 8 + Energy 0.0000 0.0000 -1.0336 -0.7787 -0.6658 -0.5693 0.1308 0.1407 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s 0.0866 0.9958 0.0522 -0.0141 0.0001 -0.0019 0.2121 -0.0417 + 2 C1 2s 0.0018 -0.0013 -0.5351 0.2474 -0.1747 0.0079 1.5435 -0.3109 + 3 C1 3s 0.0004 -0.0031 0.0645 -0.0164 -0.0016 -0.0027 0.5733 -0.1061 + 4 C1 2px 0.0008 -0.0010 -0.1089 -0.1771 0.4462 0.1808 -0.1473 -0.0056 + 5 C1 3px -0.0001 -0.0011 0.0779 0.0401 -0.1085 -0.0367 0.0489 -0.0693 + 6 C1 2py 0.0012 0.0004 -0.0278 0.1425 0.2613 -0.5691 -0.1423 -0.4992 + 7 C1 3py 0.0010 0.0003 -0.0300 -0.0451 -0.0335 0.0377 -0.0621 -0.1549 + 8 C2 1s 0.9955 -0.0865 0.0388 0.0202 -0.0050 -0.0065 0.0290 0.1443 + 9 C2 2s -0.0033 0.0014 -0.3603 -0.4096 0.2039 -0.1642 0.1865 1.0173 + 10 C2 3s -0.0042 0.0007 0.0518 0.0217 0.0008 -0.0249 0.1014 0.3647 + 11 C2 2px -0.0007 -0.0018 0.2262 -0.1431 -0.2970 -0.2465 0.4668 0.2864 + 12 C2 3px -0.0002 -0.0012 -0.0757 0.0209 0.1225 0.0585 0.3431 0.1333 + 13 C2 2py -0.0026 -0.0010 0.1101 0.2929 0.1586 0.1903 0.1954 -0.4933 + 14 C2 3py -0.0022 -0.0010 0.0323 -0.0768 -0.0306 0.0149 0.2111 -0.1672 + 15 H1 1s -0.0008 0.0001 -0.0935 0.2433 -0.0892 -0.3615 -0.5054 0.8295 + 16 H1 2s -0.0005 -0.0006 0.0548 -0.0250 0.0116 0.1038 -0.4496 0.7381 + 17 H2 1s 0.0005 0.0006 -0.1469 0.0551 -0.3378 0.2332 -0.7465 -0.4248 + 18 H2 2s 0.0004 -0.0002 0.0147 -0.0321 0.0824 -0.0778 -0.6880 -0.3759 + 19 H3 1s -0.0005 -0.0005 -0.0350 -0.3484 -0.1534 -0.2135 -0.1746 -1.4440 + 20 H3 2s -0.0012 -0.0002 0.0583 0.0640 0.0020 0.0750 -0.1416 -1.1814 + + + + Molecular orbitals for symmetry species 3: au + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9856 1.0030 + + 1 C1 2pz 0.6143 1.0364 + 2 C1 3pz 0.0421 0.5318 + 3 C2 2pz 0.5208 -0.9437 + 4 C2 3pz -0.0853 -0.2570 + + + + Molecular orbitals for symmetry species 4: bg + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 0.9966 0.0148 + + 1 C1 2pz -0.6923 -0.8060 + 2 C1 3pz 0.0099 -0.0679 + 3 C2 2pz -0.6750 1.1764 + 4 C2 3pz -0.1333 0.0412 + + Von Neumann Entropy (Root 1) = 1.06267 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7777 0.7552 0.7951 + 2s 1.2074 1.1692 0.0470 0.0454 0.0509 + 2px 0.9327 0.8763 0.0000 0.0000 0.0000 + 2pz 1.0883 0.9799 0.0000 0.0000 0.0000 + 2py 1.1811 1.0107 0.0000 0.0000 0.0000 + 3s -0.0076 -0.0082 0.0000 0.0000 0.0000 + 3px 0.0609 0.1184 0.0000 0.0000 0.0000 + 3pz 0.0134 -0.0815 0.0000 0.0000 0.0000 + 3py -0.0151 0.0047 0.0000 0.0000 0.0000 + Total 6.4604 6.0683 0.8247 0.8006 0.8460 + + N-E -0.4604 -0.0683 0.1753 0.1994 0.1540 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -29.5507 XY= -1.2824 XZ= 0.0000 YY= -23.8935 + YZ= 0.0000 ZZ= -33.2694 + In traceless form (Debye*Ang) + XX= -0.9693 XY= -1.9236 XZ= 0.0000 YY= 7.5166 + YZ= 0.0000 ZZ= -6.5473 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.3652 -6.0584 -0.8584 -0.8476 -0.8704 + + Total -0.3652 -0.0584 0.1416 0.1524 0.1296 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C2 :E H3 :E 1.000 | C2 :E C2 :xy 1.000 + C2 :xy H3 :xy 1.000 | C1 :E H2 :E 0.991 + C1 :E H1 :E 0.996 | C1 :xy H2 :xy 0.991 + C1 :xy H1 :xy 0.996 | C1 :E C2 :E 0.983 + C1 :xy C2 :xy 0.983 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 17.880 electrons involved in 9 bonds. + The remaining 4.121 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:31:24 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: rasscf at Fri Oct 7 14:31:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:31:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.74030 -0.61650 0.00000 + 2 C2 -0.39731 -0.61650 0.00000 + 3 H1 -2.27901 0.33566 0.00000 + 4 H2 -2.27901 -1.56867 0.00000 + 5 H3 0.14140 -1.56867 0.00000 + 6 C1 1.74030 0.61650 0.00000 + 7 C2 0.39731 0.61650 0.00000 + 8 H1 2.27901 -0.33566 0.00000 + 9 H2 2.27901 1.56867 0.00000 + 10 H3 -0.14140 1.56867 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 103.442998 + + + + Wave function specifications: + ----------------------------- + + Number of frozen shell electrons 8 + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of frozen orbitals 4 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 13 + Number of root(s) required 2 + Root chosen for geometry opt. 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + max. size of the explicit Hamiltonian 12 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 14 0 -154.78382565 0.00E+00 -0.13E+00* 2 4 3 0.62E-01* 0.00 0.00 SX NO 0.00 + 2 1 11 0 -154.80792582 -0.24E-01* 0.49E-01 2 4 3 0.20E-01* 0.00 0.00 SX NO 0.00 + 3 1 9 0 -154.81105845 -0.31E-02* -0.23E-01 2 3 3 -0.76E-02* 0.00 0.00 SX NO 0.00 + 4 1 8 0 -154.81169716 -0.64E-03* -0.11E-01 2 3 3 -0.37E-02* 0.00 0.00 SX NO 0.00 + 5 1 7 0 -154.81185084 -0.15E-03* -0.11E-01 2 3 3 -0.19E-02* 0.00 2.00 LS YES 0.00 + 6 1 6 0 -154.81190024 -0.49E-04* -0.96E-03 1 3 4 0.50E-03* 0.00 1.00 QN YES 0.00 + 7 1 6 0 -154.81190186 -0.16E-05* 0.30E-03 1 3 4 -0.22E-03* 0.00 0.91 QN YES 0.00 + 8 1 5 0 -154.81190209 -0.23E-06* 0.54E-04 1 3 3 0.29E-04 0.00 1.08 QN YES 0.00 + 9 1 4 0 -154.81190209 -0.41E-08 -0.36E-04 6 15 1 0.26E-04 0.00 1.00 QN YES 0.00 + Convergence after 9 iterations + 10 1 4 0 -154.81190209 -0.17E-08 -0.36E-04 1 3 3 -0.74E-05 0.00 1.00 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -154.933612 + conf/sym 33 44 Coeff Weight + 1 22 00 0.20039 0.04015 + 2 20 20 -0.92647 0.85835 + 3 20 ud 0.11608 0.01347 + 4 20 02 0.06389 0.00408 + 5 ud 20 -0.14925 0.02227 + 6 ud ud 0.16153 0.02609 + 8 02 20 0.06584 0.00434 + 11 uu dd -0.14808 0.02193 + 12 00 22 0.08656 0.00749 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -154.690192 + conf/sym 33 44 Coeff Weight + 1 22 00 0.54954 0.30199 + 2 20 20 -0.07221 0.00521 + 3 20 ud -0.47438 0.22503 + 4 20 02 -0.20638 0.04259 + 5 ud 20 0.52816 0.27896 + 7 ud 02 -0.10492 0.01101 + 8 02 20 -0.22466 0.05047 + 9 02 ud 0.10228 0.01046 + 11 uu dd 0.22654 0.05132 + 12 00 22 0.14430 0.02082 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.926919 0.138406 + sym 4: 1.863410 0.071265 + + Natural orbitals and occupation numbers for root 2 + sym 3: 1.577340 0.985001 + sym 4: 1.048682 0.388978 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 13 + Number of root(s) required 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + Root passed to geometry opt. 2 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -154.81190209 + RASSCF energy for state 2 -154.69019183 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.855E-04 + Max non-diagonal density matrix element -0.365E-04 + Maximum BLB matrix element -0.740E-05 + (orbital pair 1, 3 in symmetry 3) + Norm of electronic gradient 0.423E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -154.93361236 + RASSCF root number 2 Total energy = -154.69019183 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 + Energy 0.0000 0.0000 -1.0949 -0.8218 -0.6437 -0.5549 -0.4945 0.1097 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0783 0.9964 0.0390 -0.0273 -0.0020 0.0009 0.0023 -0.1564 + 2 C1 2s 0.0022 -0.0014 -0.3742 0.5564 -0.0778 0.1073 -0.0009 -1.1084 + 3 C1 3s 0.0008 -0.0031 0.0456 -0.0183 -0.0089 0.0011 0.0085 -0.4438 + 4 C1 2px 0.0013 -0.0006 -0.1196 -0.1330 0.1635 0.5082 0.0565 0.3442 + 5 C1 3px 0.0006 -0.0006 0.0557 0.0152 -0.0306 -0.1276 0.0154 0.1296 + 6 C1 2py -0.0008 -0.0005 0.0189 -0.0791 -0.4496 0.0914 0.4402 -0.1592 + 7 C1 3py -0.0007 -0.0005 0.0330 -0.0194 0.0611 -0.0457 0.0241 -0.1651 + 8 C2 1s 0.9964 -0.0781 0.0601 0.0115 -0.0016 -0.0099 0.0026 -0.0910 + 9 C2 2s -0.0007 0.0014 -0.5474 -0.4149 0.0537 -0.0485 -0.0830 -0.6562 + 10 C2 3s -0.0031 0.0008 0.0683 -0.0091 -0.0017 -0.0284 0.0063 -0.2760 + 11 C2 2px 0.0009 -0.0021 0.0198 -0.2630 -0.1114 -0.4870 -0.0289 -0.5114 + 12 C2 3px 0.0007 -0.0012 -0.0362 0.0779 0.0482 0.1630 0.0611 -0.3489 + 13 C2 2py 0.0011 0.0011 -0.0903 -0.0807 -0.3839 0.0611 -0.6303 0.5917 + 14 C2 3py 0.0006 0.0012 0.0107 0.0916 0.1019 0.0051 0.0184 0.3903 + 15 H1 1s 0.0007 0.0011 -0.1065 0.1887 -0.2951 -0.1255 0.2653 0.5089 + 16 H1 2s 0.0007 0.0002 -0.0013 -0.0513 0.0866 0.0040 -0.0440 0.4776 + 17 H2 1s -0.0003 0.0004 -0.0504 0.2052 0.1551 -0.3042 -0.2462 0.4480 + 18 H2 2s 0.0000 -0.0003 0.0317 -0.0730 -0.0387 0.0112 0.0896 0.4202 + 19 H3 1s 0.0012 0.0014 -0.1316 -0.0586 0.2040 -0.2774 0.3533 0.6694 + 20 H3 2s 0.0003 0.0012 0.0153 0.0859 -0.0469 0.0329 -0.0685 0.6379 + + + + Molecular orbitals for symmetry species 2: bu + + + Orbital 1 2 3 4 5 6 7 + Energy 0.0000 0.0000 -1.0062 -0.7546 -0.6426 -0.5477 0.1356 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0866 0.9958 0.0523 -0.0131 -0.0006 -0.0020 0.2140 + 2 C1 2s 0.0018 -0.0013 -0.5417 0.2469 -0.1540 0.0101 1.5615 + 3 C1 3s 0.0004 -0.0031 0.0590 -0.0118 -0.0049 -0.0029 0.5886 + 4 C1 2px 0.0008 -0.0010 -0.1013 -0.1887 0.4400 0.1950 -0.1358 + 5 C1 3px -0.0001 -0.0011 0.0737 0.0413 -0.1007 -0.0343 0.0671 + 6 C1 2py 0.0012 0.0004 -0.0253 0.1401 0.2751 -0.5463 -0.1286 + 7 C1 3py 0.0010 0.0003 -0.0286 -0.0425 -0.0322 0.0334 -0.0605 + 8 C2 1s 0.9955 -0.0865 0.0380 0.0203 -0.0056 -0.0058 0.0181 + 9 C2 2s -0.0033 0.0014 -0.3577 -0.4185 0.2023 -0.1546 0.1125 + 10 C2 3s -0.0042 0.0007 0.0468 0.0160 0.0017 -0.0235 0.0763 + 11 C2 2px -0.0007 -0.0018 0.2190 -0.1293 -0.2975 -0.2520 0.4507 + 12 C2 3px -0.0002 -0.0012 -0.0742 0.0173 0.1162 0.0607 0.3328 + 13 C2 2py -0.0026 -0.0010 0.1057 0.2834 0.1522 0.2003 0.2134 + 14 C2 3py -0.0022 -0.0010 0.0297 -0.0736 -0.0346 0.0186 0.2167 + 15 H1 1s -0.0008 0.0001 -0.0997 0.2501 -0.0715 -0.3786 -0.5242 + 16 H1 2s -0.0005 -0.0006 0.0551 -0.0265 0.0076 0.0945 -0.4742 + 17 H2 1s 0.0005 0.0006 -0.1520 0.0603 -0.3518 0.2433 -0.7314 + 18 H2 2s 0.0004 -0.0002 0.0169 -0.0318 0.0801 -0.0652 -0.6831 + 19 H3 1s -0.0005 -0.0005 -0.0363 -0.3482 -0.1605 -0.2262 -0.1038 + 20 H3 2s -0.0012 -0.0002 0.0568 0.0623 -0.0015 0.0710 -0.0869 + + + + Molecular orbitals for symmetry species 3: au + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.6975 0.6164 + + 1 C1 2pz 0.3470 1.1238 + 2 C1 3pz -0.0745 0.1884 + 3 C2 2pz 0.7333 -0.7023 + 4 C2 3pz -0.0363 -0.1861 + + + + Molecular orbitals for symmetry species 4: bg + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.4228 0.2634 + + 1 C1 2pz -0.8155 -0.8102 + 2 C1 3pz -0.0051 -0.2136 + 3 C2 2pz -0.4660 1.4231 + 4 C2 3pz -0.0015 0.3476 + + Von Neumann Entropy (Root 1) = 0.58488 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8065 0.7902 0.8135 + 2s 1.2087 1.1716 0.0415 0.0391 0.0458 + 2px 0.9368 0.8719 0.0000 0.0000 0.0000 + 2pz 1.0129 1.0310 0.0000 0.0000 0.0000 + 2py 1.1483 1.0025 0.0000 0.0000 0.0000 + 3s -0.0080 -0.0100 0.0000 0.0000 0.0000 + 3px 0.0543 0.1073 0.0000 0.0000 0.0000 + 3pz -0.0165 -0.0273 0.0000 0.0000 0.0000 + 3py -0.0153 -0.0027 0.0000 0.0000 0.0000 + Total 6.3204 6.1432 0.8480 0.8292 0.8592 + + N-E -0.3204 -0.1432 0.1520 0.1708 0.1408 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -24.6024 XY= -0.4216 XZ= 0.0000 YY= -23.9598 + YZ= 0.0000 ZZ= -30.0311 + In traceless form (Debye*Ang) + XX= 2.3931 XY= -0.6324 XZ= 0.0000 YY= 3.3570 + YZ= 0.0000 ZZ= -5.7501 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.2593 -6.1071 -0.8778 -0.8698 -0.8860 + + Total -0.2593 -0.1071 0.1222 0.1302 0.1140 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 0.999 | C1 :xy H1 :xy 1.000 + C1 :E H1 :E 1.000 | C1 :xy H2 :xy 0.997 + C1 :E H2 :E 0.997 | C2 :E H3 :E 1.000 + C1 :xy C2 :xy 0.999 | C2 :xy H3 :xy 1.000 + C2 :E C2 :xy 1.000 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 17.984 electrons involved in 9 bonds. + The remaining 4.017 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 2) = 1.72118 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8065 0.7902 0.8135 + 2s 1.2087 1.1716 0.0415 0.0391 0.0458 + 2px 0.9368 0.8719 0.0000 0.0000 0.0000 + 2pz 1.0426 1.0611 0.0000 0.0000 0.0000 + 2py 1.1483 1.0025 0.0000 0.0000 0.0000 + 3s -0.0080 -0.0100 0.0000 0.0000 0.0000 + 3px 0.0543 0.1073 0.0000 0.0000 0.0000 + 3pz -0.0492 -0.0545 0.0000 0.0000 0.0000 + 3py -0.0153 -0.0027 0.0000 0.0000 0.0000 + Total 6.3174 6.1461 0.8480 0.8292 0.8592 + + N-E -0.3174 -0.1461 0.1520 0.1708 0.1408 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -27.4701 XY= -0.1375 XZ= 0.0000 YY= -23.6989 + YZ= 0.0000 ZZ= -30.1478 + In traceless form (Debye*Ang) + XX= -0.5468 XY= -0.2062 XZ= 0.0000 YY= 5.1101 + YZ= 0.0000 ZZ= -4.5633 + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.2513 -6.1151 -0.8778 -0.8698 -0.8860 + + Total -0.2513 -0.1151 0.1222 0.1302 0.1140 + + Natural Bond Order Analysis for root number: 2 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 0.999 | C1 :xy H1 :xy 1.000 + C1 :E H1 :E 1.000 | C1 :xy H2 :xy 0.997 + C1 :E H2 :E 0.997 | C2 :E H3 :E 1.000 + C1 :xy C2 :xy 0.999 | C2 :xy H3 :xy 1.000 + C2 :E C2 :xy 1.837 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 19.659 electrons involved in 9 bonds. + The remaining 2.342 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + +--- Stop Module: rasscf at Fri Oct 7 14:31:26 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + NOTE: The JACO command is obsolete and + will do nothing. + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Too large iRlxRoot. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Reset to NSTATE= 1 + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 12 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262140556 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 26953 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.002597 -0.001091 -0.060178 -0.001218 -0.004692 -0.034899 -0.174707 -0.279382 0.002941 + 2 0.000000 -0.002638 -0.001107 -0.060539 -0.001225 -0.004700 -0.034908 -0.174714 -0.279830 0.000240 + 3 0.000000 -0.002638 -0.001107 -0.060544 -0.001224 -0.004700 -0.034912 -0.174714 -0.279840 0.000030 + 4 0.000000 -0.002638 -0.001107 -0.060542 -0.001224 -0.004700 -0.034912 -0.174714 -0.279838 0.000003 + 5 0.000000 -0.002638 -0.001107 -0.060542 -0.001224 -0.004700 -0.034912 -0.174714 -0.279838 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.9393152968 + E2 (Non-variational): -0.2798376454 + E2 (Variational): -0.2798376457 + Total energy: -155.2191529425 + Residual norm: 0.0000000338 + Reference weight: 0.89580 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0058071867 + One Inactive Excited: -0.0954537346 + Two Inactive Excited: -0.1785767241 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +AIVX 1 Mu1.0003 In1.006 Se1.015 1.91032094 -0.05713154 0.02936605 -0.00167773 +AIVX 1 Mu1.0005 In1.006 Se1.015 1.95812176 -0.05695899 0.02861869 -0.00163009 +AIVX 2 Mu2.0002 In1.006 Se2.014 1.69344657 0.04793719 -0.02785888 -0.00133548 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8119 0.7925 0.8158 + 2s 1.1933 1.1690 0.0376 0.0372 0.0461 + 2px 0.9417 0.8784 0.0000 0.0000 0.0000 + 2pz 1.0051 1.0148 0.0000 0.0000 0.0000 + 2py 1.1263 0.9884 0.0000 0.0000 0.0000 + 3s 0.0003 -0.0034 0.0000 0.0000 0.0000 + 3px 0.0566 0.1091 0.0000 0.0000 0.0000 + 3pz -0.0050 -0.0142 0.0000 0.0000 0.0000 + 3py -0.0044 0.0048 0.0000 0.0000 0.0000 + Total 6.3131 6.1458 0.8495 0.8297 0.8619 + + N-E -0.3131 -0.1458 0.1505 0.1703 0.1381 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -25.0239 XY= -0.4259 XZ= 0.0000 YY= -24.1959 + YZ= 0.0000 ZZ= -30.4062 + In traceless form (Debye*Ang) + XX= 2.2771 XY= -0.6388 XZ= 0.0000 YY= 3.5192 + YZ= 0.0000 ZZ= -5.7963 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -155.21915294 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.02 0.03 + CASPT2 equations 0.38 0.30 + Properties 1.16 0.15 + Gradient/MS coupling 0.00 0.00 + Total time 1.56 0.48 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 22 00 0.187258 0.035065 + 2 ( 3:1: 1/ 1) 20 20 -0.950498 0.903447 + 4 ( 3:1: 3/ 1) 20 02 0.072809 0.005301 + 6 ( 3:1: 2/ 2) ud ud 0.132353 0.017517 + 8 ( 3:1: 1/ 3) 02 20 0.086182 0.007427 + 11 ( 4:1: 1/ 1) uu dd -0.149479 0.022344 + 12 ( 6:1: 1/ 1) 00 22 0.082794 0.006855 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 12 2638605 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:29 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:30 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 12 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Extra denominator shift SHIFT= 0.10000000 + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262140556 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 26953 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.002471 -0.001010 -0.057267 -0.001170 -0.004431 -0.033358 -0.168619 -0.268324 0.002652 + 2 0.000000 -0.002506 -0.001023 -0.057575 -0.001176 -0.004438 -0.033365 -0.168624 -0.268707 0.000202 + 3 0.000000 -0.002505 -0.001023 -0.057580 -0.001176 -0.004437 -0.033368 -0.168625 -0.268714 0.000024 + 4 0.000000 -0.002506 -0.001023 -0.057578 -0.001176 -0.004437 -0.033368 -0.168625 -0.268712 0.000002 + 5 0.000000 -0.002506 -0.001023 -0.057578 -0.001176 -0.004437 -0.033368 -0.168625 -0.268712 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.9393152968 + E2 (Non-variational): -0.2687122109 + Shift correction: -0.0106424838 + E2 (Variational): -0.2793546948 + Total energy: -155.2186699916 + Residual norm: 0.0000000226 + Reference weight: 0.90381 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0054600781 + One Inactive Excited: -0.0909459071 + Two Inactive Excited: -0.1723062258 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +AIVX 1 Mu1.0003 In1.006 Se1.015 1.91032094 -0.05713154 0.02791798 -0.00159500 +AIVX 1 Mu1.0005 In1.006 Se1.015 1.95812176 -0.05695899 0.02723728 -0.00155141 +AIVX 2 Mu2.0002 In1.006 Se2.014 1.69344657 0.04793719 -0.02631487 -0.00126146 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8123 0.7931 0.8163 + 2s 1.1934 1.1689 0.0375 0.0371 0.0462 + 2px 0.9420 0.8785 0.0000 0.0000 0.0000 + 2pz 1.0055 1.0153 0.0000 0.0000 0.0000 + 2py 1.1264 0.9886 0.0000 0.0000 0.0000 + 3s -0.0002 -0.0037 0.0000 0.0000 0.0000 + 3px 0.0563 0.1090 0.0000 0.0000 0.0000 + 3pz -0.0054 -0.0147 0.0000 0.0000 0.0000 + 3py -0.0050 0.0044 0.0000 0.0000 0.0000 + Total 6.3122 6.1452 0.8499 0.8302 0.8625 + + N-E -0.3122 -0.1452 0.1501 0.1698 0.1375 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -25.0063 XY= -0.4261 XZ= 0.0000 YY= -24.1778 + YZ= 0.0000 ZZ= -30.3785 + In traceless form (Debye*Ang) + XX= 2.2718 XY= -0.6392 XZ= 0.0000 YY= 3.5146 + YZ= 0.0000 ZZ= -5.7864 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -155.21866999 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.03 0.04 + CASPT2 equations 0.37 0.25 + Properties 1.44 0.12 + Gradient/MS coupling 0.00 0.00 + Total time 1.84 0.41 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 22 00 0.187258 0.035065 + 2 ( 3:1: 1/ 1) 20 20 -0.950498 0.903447 + 4 ( 3:1: 3/ 1) 20 02 0.072809 0.005301 + 6 ( 3:1: 2/ 2) ud ud 0.132353 0.017517 + 8 ( 3:1: 1/ 3) 02 20 0.086182 0.007427 + 11 ( 4:1: 1/ 1) uu dd -0.149479 0.022344 + 12 ( 6:1: 1/ 1) 00 22 0.082794 0.006855 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 12 2638605 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:31 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:32 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:32 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + NOTE: The JACO command is obsolete and + will do nothing. + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 2 + Number of configuration state fnc. 8 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262140556 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 25601 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.004213 -0.013218 -0.098496 -0.002092 -0.010037 -0.045824 -0.174777 -0.348656 0.003607 + 2 0.000000 -0.004240 -0.013431 -0.098815 -0.002096 -0.010028 -0.045791 -0.174778 -0.349178 0.000477 + 3 0.000000 -0.004241 -0.013435 -0.098840 -0.002097 -0.010022 -0.045800 -0.174779 -0.349213 0.000054 + 4 0.000000 -0.004241 -0.013437 -0.098834 -0.002097 -0.010022 -0.045799 -0.174779 -0.349208 0.000005 + 5 0.000000 -0.004241 -0.013437 -0.098834 -0.002097 -0.010022 -0.045799 -0.174779 -0.349208 0.000001 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.6271340025 + E2 (Non-variational): -0.3492075839 + E2 (Variational): -0.3492075840 + Total energy: -154.9763415865 + Residual norm: 0.0000000435 + Reference weight: 0.84898 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0234581042 + One Inactive Excited: -0.1446335966 + Two Inactive Excited: -0.1811158831 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0001 Se3.003 0.28145566 -0.01046780 0.03522747 -0.00036875 +ATVX 3 Mu3.0002 Se3.003 0.70587911 -0.02418087 0.03379821 -0.00081727 +ATVX 3 Mu3.0003 Se3.003 0.70587911 0.02150842 -0.02986889 -0.00064243 +ATVX 3 Mu3.0004 Se3.003 0.77670221 -0.05674586 0.07065583 -0.00400943 +ATVX 3 Mu3.0002 Se3.004 1.04295626 0.02785278 -0.02622103 -0.00073033 +ATVX 3 Mu3.0005 Se3.004 1.46737971 0.03863788 -0.02638642 -0.00101952 +ATVX 3 Mu3.0007 Se3.004 1.53820281 0.05054978 -0.03201836 -0.00161852 +ATVX 4 Mu4.0001 Se4.003 0.61758701 -0.02414121 0.03871337 -0.00093459 +AIVX 1 Mu1.0003 In1.006 Se1.015 1.84343734 0.05153851 -0.02804212 -0.00144525 +AIVX 1 Mu1.0005 In1.006 Se1.015 1.91422356 -0.05443982 0.02802688 -0.00152578 +AIVX 2 Mu2.0001 In2.005 Se1.008 0.53893852 0.01647150 -0.03045288 -0.00050160 +AIVX 2 Mu2.0001 In2.006 Se1.010 0.60629107 0.02852280 -0.04667604 -0.00133133 +AIVX 2 Mu2.0001 In2.006 Se1.012 0.76910311 -0.01980545 0.02590167 -0.00051299 +AIVX 2 Mu2.0001 In1.004 Se2.007 0.74705448 0.02651983 -0.03540489 -0.00093893 +AIVX 2 Mu2.0001 In1.005 Se2.008 0.57952071 0.01565776 -0.02676114 -0.00041902 +AIVX 2 Mu2.0001 In1.007 Se2.011 0.74767301 0.02697140 -0.03604750 -0.00097225 +AIVX 2 Mu2.0004 In1.007 Se2.013 1.39868378 0.04783251 -0.03426659 -0.00163906 +AIVX 2 Mu2.0006 In1.007 Se2.013 1.46683270 -0.05725632 0.03855667 -0.00220761 +AIVX 2 Mu2.0001 In1.006 Se2.014 1.12295145 -0.05250109 0.04682553 -0.00245839 +AIVX 2 Mu2.0003 In1.006 Se2.014 1.54512030 0.04896070 -0.03196627 -0.00156509 +AIVX 2 Mu2.0001 In1.006 Se2.015 1.27712176 -0.03417292 0.02667586 -0.00091159 +BVATP 2 Mu2.0001 Se4.003 Se3.003 0.93515584 0.03362377 -0.02874481 -0.00096651 +BVATP 2 Mu2.0001 Se4.003 Se3.004 1.27223299 -0.04493084 0.03539787 -0.00159046 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7755 0.7533 0.7945 + 2s 1.2025 1.1662 0.0464 0.0444 0.0484 + 2px 0.9301 0.8707 0.0000 0.0000 0.0000 + 2pz 1.0759 0.9668 0.0000 0.0000 0.0000 + 2py 1.1706 1.0050 0.0000 0.0000 0.0000 + 3s 0.0018 -0.0023 0.0000 0.0000 0.0000 + 3px 0.0636 0.1208 0.0000 0.0000 0.0000 + 3pz 0.0320 -0.0735 0.0000 0.0000 0.0000 + 3py -0.0011 0.0103 0.0000 0.0000 0.0000 + Total 6.4746 6.0629 0.8219 0.7977 0.8429 + + N-E -0.4746 -0.0629 0.1781 0.2023 0.1571 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -30.1606 XY= -1.3397 XZ= 0.0000 YY= -24.3618 + YZ= 0.0000 ZZ= -33.8098 + In traceless form (Debye*Ang) + XX= -1.0749 XY= -2.0096 XZ= 0.0000 YY= 7.6234 + YZ= 0.0000 ZZ= -6.5486 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -154.97634159 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.04 0.09 + CASPT2 equations 0.40 0.25 + Properties 0.97 0.10 + Gradient/MS coupling 0.00 0.00 + Total time 1.41 0.44 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 2:4: 1/ 1) 2u d0 0.995265 0.990552 + 4 ( 2:4: 2/ 2) u2 0d 0.061158 0.003740 + 8 ( 5:4: 2/ 2) 0u d2 -0.069888 0.004884 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 8 2638605 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:33 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 2 + Number of configuration state fnc. 8 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Extra denominator shift SHIFT= 0.10000000 + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262140556 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 25601 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.003979 -0.011905 -0.092262 -0.002003 -0.009438 -0.043745 -0.168726 -0.332058 0.003073 + 2 0.000000 -0.004003 -0.012060 -0.092531 -0.002006 -0.009433 -0.043722 -0.168728 -0.332483 0.000340 + 3 0.000000 -0.004003 -0.012062 -0.092548 -0.002007 -0.009429 -0.043727 -0.168728 -0.332505 0.000035 + 4 0.000000 -0.004003 -0.012063 -0.092544 -0.002007 -0.009429 -0.043727 -0.168728 -0.332501 0.000003 + 5 0.000000 -0.004003 -0.012063 -0.092544 -0.002007 -0.009429 -0.043727 -0.168728 -0.332501 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.6271340025 + E2 (Non-variational): -0.3325014443 + Shift correction: -0.0157113598 + E2 (Variational): -0.3482128042 + Total energy: -154.9753468067 + Residual norm: 0.0000000219 + Reference weight: 0.86422 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0214922366 + One Inactive Excited: -0.1362714043 + Two Inactive Excited: -0.1747378034 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0001 Se3.003 0.28145566 -0.01046780 0.02602337 -0.00027241 +ATVX 3 Mu3.0002 Se3.003 0.70587911 -0.02418087 0.02963064 -0.00071649 +ATVX 3 Mu3.0003 Se3.003 0.70587911 0.02150842 -0.02619499 -0.00056341 +ATVX 3 Mu3.0004 Se3.003 0.77670221 -0.05674586 0.06249820 -0.00354651 +ATVX 3 Mu3.0007 Se3.004 1.53820281 0.05054978 -0.03008207 -0.00152064 +ATVX 4 Mu4.0001 Se4.003 0.61758701 -0.02414121 0.03332622 -0.00080454 +AIVX 1 Mu1.0003 In1.006 Se1.015 1.84343734 0.05153851 -0.02659565 -0.00137070 +AIVX 1 Mu1.0005 In1.006 Se1.015 1.91422356 -0.05443982 0.02664321 -0.00145045 +AIVX 2 Mu2.0001 In2.005 Se1.008 0.53893852 0.01647150 -0.02567756 -0.00042295 +AIVX 2 Mu2.0001 In2.006 Se1.010 0.60629107 0.02852280 -0.04007143 -0.00114295 +AIVX 2 Mu2.0001 In1.004 Se2.007 0.74705448 0.02651983 -0.03122253 -0.00082802 +AIVX 2 Mu2.0001 In1.007 Se2.011 0.74767301 0.02697140 -0.03178896 -0.00085739 +AIVX 2 Mu2.0004 In1.007 Se2.013 1.39868378 0.04783251 -0.03198107 -0.00152973 +AIVX 2 Mu2.0006 In1.007 Se2.013 1.46683270 -0.05725632 0.03609542 -0.00206669 +AIVX 2 Mu2.0001 In1.006 Se2.014 1.12295145 -0.05250109 0.04299056 -0.00225705 +AIVX 2 Mu2.0003 In1.006 Se2.014 1.54512030 0.04896070 -0.03001008 -0.00146931 +BVATP 2 Mu2.0001 Se4.003 Se3.003 0.93515584 0.03362377 -0.02681278 -0.00090155 +BVATP 2 Mu2.0001 Se4.003 Se3.004 1.27223299 -0.04493084 0.03281663 -0.00147448 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7756 0.7533 0.7943 + 2s 1.2028 1.1663 0.0464 0.0445 0.0487 + 2px 0.9301 0.8711 0.0000 0.0000 0.0000 + 2pz 1.0780 0.9686 0.0000 0.0000 0.0000 + 2py 1.1715 1.0053 0.0000 0.0000 0.0000 + 3s 0.0013 -0.0024 0.0000 0.0000 0.0000 + 3px 0.0635 0.1207 0.0000 0.0000 0.0000 + 3pz 0.0285 -0.0740 0.0000 0.0000 0.0000 + 3py -0.0022 0.0099 0.0000 0.0000 0.0000 + Total 6.4728 6.0645 0.8220 0.7977 0.8430 + + N-E -0.4728 -0.0645 0.1780 0.2023 0.1570 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -30.0480 XY= -1.3257 XZ= 0.0000 YY= -24.2857 + YZ= 0.0000 ZZ= -33.7032 + In traceless form (Debye*Ang) + XX= -1.0536 XY= -1.9886 XZ= 0.0000 YY= 7.5899 + YZ= 0.0000 ZZ= -6.5363 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -154.97534681 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.03 0.03 + CASPT2 equations 0.47 0.27 + Properties 1.69 0.15 + Gradient/MS coupling 0.00 0.00 + Total time 2.19 0.45 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 2:4: 1/ 1) 2u d0 0.995265 0.990552 + 4 ( 2:4: 2/ 2) u2 0d 0.061158 0.003740 + 8 ( 5:4: 2/ 2) 0u d2 -0.069888 0.004884 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 8 2638605 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:35 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + NOTE: The JACO command is obsolete and + will do nothing. + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 12 + Number of root(s) available 2 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262140556 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 26747 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001784 -0.008597 -0.044569 -0.001730 -0.003622 -0.050322 -0.174705 -0.285329 0.002042 + 2 0.000000 -0.001792 -0.008668 -0.044669 -0.001731 -0.003634 -0.050414 -0.174699 -0.285608 0.000213 + 3 0.000000 -0.001792 -0.008669 -0.044679 -0.001731 -0.003633 -0.050424 -0.174699 -0.285627 0.000021 + 4 0.000000 -0.001792 -0.008669 -0.044678 -0.001731 -0.003633 -0.050423 -0.174699 -0.285625 0.000003 + 5 0.000000 -0.001792 -0.008669 -0.044678 -0.001731 -0.003633 -0.050423 -0.174699 -0.285625 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.6901918321 + E2 (Non-variational): -0.2856252581 + E2 (Variational): -0.2856252601 + Total energy: -154.9758170922 + Residual norm: 0.0000000495 + Reference weight: 0.87534 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0123018063 + One Inactive Excited: -0.0951008401 + Two Inactive Excited: -0.1782226117 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0001 Se3.003 0.22765772 -0.00605831 0.02602978 -0.00015770 +ATVX 3 Mu3.0002 Se3.003 0.23342287 0.00795265 -0.03536581 -0.00028125 +ATVX 3 Mu3.0001 Se3.004 0.55647464 -0.01481476 0.02586697 -0.00038321 +ATVX 3 Mu3.0002 Se3.004 0.56223979 -0.02422595 0.04211905 -0.00102037 +ATVX 4 Mu4.0003 Se4.003 0.53158823 -0.01522872 0.02990597 -0.00045543 +ATVX 4 Mu4.0001 Se4.004 0.34444104 0.03338115 -0.09638946 -0.00321759 +AIVX 2 Mu2.0001 In1.007 Se2.013 0.93602673 0.02375529 -0.02510582 -0.00059640 +AIVX 2 Mu2.0007 In1.007 Se2.013 1.31705241 -0.04282701 0.03182227 -0.00136285 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7917 0.7765 0.8014 + 2s 1.2139 1.1700 0.0458 0.0415 0.0448 + 2px 0.9256 0.8602 0.0000 0.0000 0.0000 + 2pz 1.0426 1.0592 0.0000 0.0000 0.0000 + 2py 1.1596 1.0060 0.0000 0.0000 0.0000 + 3s -0.0018 -0.0041 0.0000 0.0000 0.0000 + 3px 0.0597 0.1135 0.0000 0.0000 0.0000 + 3pz -0.0442 -0.0568 0.0000 0.0000 0.0000 + 3py -0.0065 0.0031 0.0000 0.0000 0.0000 + Total 6.3482 6.1500 0.8376 0.8180 0.8462 + + N-E -0.3482 -0.1500 0.1624 0.1820 0.1538 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -27.9111 XY= -0.1153 XZ= 0.0000 YY= -23.9862 + YZ= 0.0000 ZZ= -30.6951 + In traceless form (Debye*Ang) + XX= -0.5704 XY= -0.1729 XZ= 0.0000 YY= 5.3169 + YZ= 0.0000 ZZ= -4.7465 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -154.97581709 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.03 0.04 + CASPT2 equations 0.36 0.26 + Properties 1.19 0.12 + Gradient/MS coupling 0.00 0.00 + Total time 1.58 0.42 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 22 00 0.549538 0.301992 + 2 ( 3:1: 1/ 1) 20 20 -0.072212 0.005215 + 3 ( 3:1: 2/ 1) 20 ud -0.474376 0.225032 + 4 ( 3:1: 3/ 1) 20 02 -0.206381 0.042593 + 5 ( 3:1: 1/ 2) ud 20 0.528163 0.278956 + 7 ( 3:1: 3/ 2) ud 02 -0.104925 0.011009 + 8 ( 3:1: 1/ 3) 02 20 -0.224662 0.050473 + 9 ( 3:1: 2/ 3) 02 ud 0.102284 0.010462 + 11 ( 4:1: 1/ 1) uu dd 0.226543 0.051322 + 12 ( 6:1: 1/ 1) 00 22 0.144299 0.020822 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 12 2638605 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:37 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:39 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:39 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 12 + Number of root(s) available 2 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Extra denominator shift SHIFT= 0.10000000 + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262140556 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 26747 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001677 -0.007149 -0.041730 -0.001653 -0.003405 -0.047903 -0.168623 -0.272140 0.001725 + 2 0.000000 -0.001684 -0.007197 -0.041814 -0.001655 -0.003415 -0.047979 -0.168618 -0.272361 0.000148 + 3 0.000000 -0.001684 -0.007197 -0.041820 -0.001655 -0.003414 -0.047985 -0.168618 -0.272372 0.000013 + 4 0.000000 -0.001684 -0.007197 -0.041819 -0.001655 -0.003414 -0.047985 -0.168618 -0.272372 0.000001 + 5 0.000000 -0.001684 -0.007197 -0.041819 -0.001655 -0.003414 -0.047985 -0.168618 -0.272371 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.6901918321 + E2 (Non-variational): -0.2723714937 + Shift correction: -0.0123856912 + E2 (Variational): -0.2847571849 + Total energy: -154.9749490170 + Residual norm: 0.0000000130 + Reference weight: 0.88979 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0106108736 + One Inactive Excited: -0.0898038961 + Two Inactive Excited: -0.1719567240 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0002 Se3.004 0.56223979 -0.02422595 0.03581470 -0.00086765 +ATVX 4 Mu4.0003 Se4.003 0.53158823 -0.01522872 0.02507502 -0.00038186 +ATVX 4 Mu4.0001 Se4.004 0.34444104 0.03338115 -0.07463579 -0.00249143 +AIVX 2 Mu2.0007 In1.007 Se2.013 1.31705241 -0.04282701 0.02960288 -0.00126780 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7936 0.7782 0.8027 + 2s 1.2135 1.1697 0.0452 0.0411 0.0448 + 2px 0.9265 0.8608 0.0000 0.0000 0.0000 + 2pz 1.0426 1.0592 0.0000 0.0000 0.0000 + 2py 1.1578 1.0055 0.0000 0.0000 0.0000 + 3s -0.0022 -0.0043 0.0000 0.0000 0.0000 + 3px 0.0592 0.1130 0.0000 0.0000 0.0000 + 3pz -0.0453 -0.0557 0.0000 0.0000 0.0000 + 3py -0.0069 0.0027 0.0000 0.0000 0.0000 + Total 6.3445 6.1498 0.8389 0.8193 0.8475 + + N-E -0.3445 -0.1498 0.1611 0.1807 0.1525 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -27.8114 XY= -0.1290 XZ= 0.0000 YY= -23.9265 + YZ= 0.0000 ZZ= -30.5775 + In traceless form (Debye*Ang) + XX= -0.5594 XY= -0.1934 XZ= 0.0000 YY= 5.2679 + YZ= 0.0000 ZZ= -4.7086 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -154.97494902 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.03 0.03 + CASPT2 equations 0.37 0.30 + Properties 1.09 0.11 + Gradient/MS coupling 0.00 0.00 + Total time 1.49 0.44 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 22 00 0.549538 0.301992 + 2 ( 3:1: 1/ 1) 20 20 -0.072212 0.005215 + 3 ( 3:1: 2/ 1) 20 ud -0.474376 0.225032 + 4 ( 3:1: 3/ 1) 20 02 -0.206381 0.042593 + 5 ( 3:1: 1/ 2) ud 20 0.528163 0.278956 + 7 ( 3:1: 3/ 2) ud 02 -0.104925 0.011009 + 8 ( 3:1: 1/ 3) 02 20 -0.224662 0.050473 + 9 ( 3:1: 2/ 3) 02 ud 0.102284 0.010462 + 11 ( 4:1: 1/ 1) uu dd 0.226543 0.051322 + 12 ( 6:1: 1/ 1) 00 22 0.144299 0.020822 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 12 2638605 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:40 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: rassi at Fri Oct 7 14:31:41 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSI with 2000 MB of memory + at 14:31:41 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ******************************************************************************** + * * + * General data section * + * * + ******************************************************************************** + + Specific data for JOBIPH file JOB001 + ------------------------------------- + + Header from SEWARD: + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + CASSCF title (first line only): + butadiene molecule 11Ag + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 4 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 12 + Specific data for JOBIPH file JOB002 + ------------------------------------- + + Header from SEWARD: + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + CASSCF title (first line only): + butadiene molecule 11Bu + + STATE IRREP: 2 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 4 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 8 + + The following data are common to all the states: + ------------------------------------------------ + + NR of irreps: 4 + + Total No./Irrep + Irrep 1 2 3 4 + ag bu au bg + + INACTIVE 13 7 6 0 0 + ACTIVE 4 0 0 2 2 + SECONDARY 31 13 14 2 2 + BASIS 48 20 20 4 4 + ( NOTE: Frozen counts as inactive, deleted as secondary.) + THIS IS A CASSCF WAVE FUNCTION. + THE CI EXPANSION TYPE IS:GENERAL + THE ACTIVE SPACE IS SUBDIVIDED INTO: + RAS1 0 0 0 0 0 + RAS2 4 0 0 2 2 + RAS3 0 0 0 0 0 + + MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR + S, UNLESS ZERO BY SYMMETRY. + (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper + ator) + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + A Hamiltonian matrix over spin-free states will be computed. + + EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED + SO coupling elements will be added. + EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED + MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + + Nr of states: 2 + + State: 1 2 + JobIph: 1 2 + Root nr: 1 1 + + HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: + (Computed by RASSI) + + Diagonal, with energies + -154.93931530 -154.62713400 + + OVERLAP MATRIX FOR THE ORIGINAL STATES: + + Diagonal, with elements + 1.00000000 1.00000000 + + Total energies (spin-free): + RASSI State 1 Total energy: -154.93931530 + RASSI State 2 Total energy: -154.62713400 + + + + **************************************************************************************************** + * * + * Spin-free section * + * * + **************************************************************************************************** + + + + SPIN-FREE ENERGIES: + + SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -154.93931530 0.000000 0.000 + 2 -154.62713400 8.494885 68515.874 + + Dipole transition strengths: + ---------------------------- + for osc. strength at least 0.10000000E-07 + + To From Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) + Total A (sec-1) + ----------------------------------------------------------------------- + -------------------- + 1 2 1.0395170 0.31060673E+10 0.14896051E+09 0.0000000 0.32550278E+10 + ----------------------------------------------------------------------- + -------------------- + + + **************************************************************************************************** + * * + * Special properties section * + * * + **************************************************************************************************** + + +--- Stop Module: rassi at Fri Oct 7 14:31:41 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** +--- Start Module: rasscf at Fri Oct 7 14:31:43 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:31:43 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.74030 -0.61650 0.00000 + 2 C2 -0.39731 -0.61650 0.00000 + 3 H1 -2.27901 0.33566 0.00000 + 4 H2 -2.27901 -1.56867 0.00000 + 5 H3 0.14140 -1.56867 0.00000 + 6 C1 1.74030 0.61650 0.00000 + 7 C2 0.39731 0.61650 0.00000 + 8 H1 2.27901 -0.33566 0.00000 + 9 H2 2.27901 1.56867 0.00000 + 10 H3 -0.14140 1.56867 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 103.442998 + + + + Wave function specifications: + ----------------------------- + + Number of frozen shell electrons 8 + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of frozen orbitals 4 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 8 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 8 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 5 1 -154.81449401 0.00E+00 0.45E-01 1 3 4 0.18E-01* 0.23 0.00 SX NO 0.00 + 2 1 4 1 -154.81590592 -0.14E-02* 0.19E-01 1 3 4 0.38E-02* 0.23 0.00 SX NO 0.00 + 3 1 4 1 -154.81604227 -0.14E-03* -0.81E-02 2 4 4 -0.14E-02* 0.23 0.00 SX NO 0.00 + 4 1 4 1 -154.81606547 -0.23E-04* -0.37E-02 2 4 4 -0.62E-03* 0.23 0.00 SX NO 0.00 + 5 1 3 1 -154.81607063 -0.52E-05* 0.34E-02 1 3 3 -0.35E-03* 0.23 1.94 LS YES 0.00 + 6 1 3 1 -154.81607228 -0.16E-05* 0.27E-03 1 3 3 -0.19E-03* 0.23 1.04 QN YES 0.00 + 7 1 3 1 -154.81607238 -0.98E-07* -0.16E-03 1 3 3 -0.74E-04 0.23 1.57 LS YES 0.00 + 8 1 3 1 -154.81607239 -0.17E-07* 0.10E-03 2 3 3 0.18E-04 0.23 1.07 QN YES 0.00 + 9 1 3 1 -154.81607240 -0.36E-08 0.27E-04 2 3 3 0.84E-05 0.23 1.36 QN YES 0.00 + Convergence after 9 iterations + 10 1 3 1 -154.81607240 -0.54E-09 0.27E-04 1 3 3 0.26E-05 0.23 1.36 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -154.816072 + conf/sym 33 44 Coeff Weight + 1 2u u0 -0.93591 0.87593 + 4 u2 0u 0.11726 0.01375 + 5 u0 2u -0.28624 0.08193 + 6 u0 u2 0.06682 0.00446 + 7 0u 2u -0.07563 0.00572 + 8 0u u2 0.12893 0.01662 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.854330 0.928192 + sym 4: 1.073158 0.144320 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 8 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -154.81607240 + RASSCF energy for state 1 -154.81607240 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.483E-04 + Max non-diagonal density matrix element 0.274E-04 + Maximum BLB matrix element 0.264E-05 + (orbital pair 1, 3 in symmetry 3) + Norm of electronic gradient 0.547E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -154.81607240 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 + Energy 0.0000 0.0000 -1.0939 -0.8207 -0.6431 -0.5541 -0.4929 0.1099 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0783 0.9964 0.0392 -0.0266 -0.0020 0.0013 0.0020 -0.1565 + 2 C1 2s 0.0022 -0.0014 -0.3754 0.5588 -0.0782 0.1103 -0.0007 -1.1084 + 3 C1 3s 0.0008 -0.0031 0.0463 -0.0167 -0.0090 0.0012 0.0077 -0.4442 + 4 C1 2px 0.0013 -0.0006 -0.1203 -0.1332 0.1622 0.5081 0.0568 0.3453 + 5 C1 3px 0.0006 -0.0006 0.0564 0.0158 -0.0302 -0.1281 0.0140 0.1306 + 6 C1 2py -0.0008 -0.0005 0.0218 -0.0798 -0.4533 0.0886 0.4385 -0.1599 + 7 C1 3py -0.0007 -0.0005 0.0349 -0.0193 0.0605 -0.0460 0.0248 -0.1672 + 8 C2 1s 0.9964 -0.0781 0.0601 0.0114 -0.0012 -0.0097 0.0032 -0.0910 + 9 C2 2s -0.0007 0.0014 -0.5462 -0.4194 0.0517 -0.0504 -0.0837 -0.6569 + 10 C2 3s -0.0031 0.0008 0.0675 -0.0111 -0.0016 -0.0293 0.0062 -0.2765 + 11 C2 2px 0.0009 -0.0021 0.0211 -0.2594 -0.1118 -0.4843 -0.0354 -0.5126 + 12 C2 3px 0.0007 -0.0012 -0.0393 0.0767 0.0474 0.1644 0.0592 -0.3502 + 13 C2 2py 0.0011 0.0011 -0.0881 -0.0784 -0.3817 0.0613 -0.6328 0.5919 + 14 C2 3py 0.0006 0.0012 0.0084 0.0896 0.1007 0.0046 0.0176 0.3905 + 15 H1 1s 0.0007 0.0011 -0.1083 0.1888 -0.2941 -0.1255 0.2635 0.5097 + 16 H1 2s 0.0007 0.0002 -0.0024 -0.0509 0.0877 0.0047 -0.0441 0.4775 + 17 H2 1s -0.0003 0.0004 -0.0498 0.2054 0.1557 -0.3038 -0.2472 0.4468 + 18 H2 2s 0.0000 -0.0003 0.0326 -0.0733 -0.0402 0.0104 0.0880 0.4203 + 19 H3 1s 0.0012 0.0014 -0.1313 -0.0602 0.2015 -0.2804 0.3554 0.6696 + 20 H3 2s 0.0003 0.0012 0.0154 0.0861 -0.0465 0.0326 -0.0666 0.6386 + + + + Molecular orbitals for symmetry species 2: bu + + + Orbital 1 2 3 4 5 6 7 + Energy 0.0000 0.0000 -1.0052 -0.7534 -0.6418 -0.5471 0.1358 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0866 0.9958 0.0519 -0.0127 -0.0004 -0.0017 0.2136 + 2 C1 2s 0.0018 -0.0013 -0.5433 0.2505 -0.1513 0.0109 1.5581 + 3 C1 3s 0.0004 -0.0031 0.0592 -0.0105 -0.0052 -0.0021 0.5879 + 4 C1 2px 0.0008 -0.0010 -0.1029 -0.1892 0.4385 0.1985 -0.1388 + 5 C1 3px -0.0001 -0.0011 0.0740 0.0427 -0.1009 -0.0335 0.0636 + 6 C1 2py 0.0012 0.0004 -0.0228 0.1414 0.2794 -0.5459 -0.1354 + 7 C1 3py 0.0010 0.0003 -0.0275 -0.0416 -0.0315 0.0323 -0.0617 + 8 C2 1s 0.9955 -0.0865 0.0388 0.0207 -0.0056 -0.0056 0.0204 + 9 C2 2s -0.0033 0.0014 -0.3511 -0.4155 0.2008 -0.1543 0.1280 + 10 C2 3s -0.0042 0.0007 0.0498 0.0171 0.0013 -0.0232 0.0824 + 11 C2 2px -0.0007 -0.0018 0.2196 -0.1230 -0.2958 -0.2503 0.4539 + 12 C2 3px -0.0002 -0.0012 -0.0750 0.0186 0.1170 0.0624 0.3335 + 13 C2 2py -0.0026 -0.0010 0.1080 0.2838 0.1500 0.2026 0.2083 + 14 C2 3py -0.0022 -0.0010 0.0297 -0.0735 -0.0360 0.0187 0.2159 + 15 H1 1s -0.0008 0.0001 -0.1014 0.2509 -0.0690 -0.3763 -0.5159 + 16 H1 2s -0.0005 -0.0006 0.0536 -0.0266 0.0066 0.0959 -0.4659 + 17 H2 1s 0.0005 0.0006 -0.1513 0.0632 -0.3519 0.2414 -0.7391 + 18 H2 2s 0.0004 -0.0002 0.0179 -0.0303 0.0810 -0.0645 -0.6901 + 19 H3 1s -0.0005 -0.0005 -0.0365 -0.3496 -0.1635 -0.2305 -0.1194 + 20 H3 2s -0.0012 -0.0002 0.0572 0.0611 -0.0030 0.0701 -0.1007 + + + + Molecular orbitals for symmetry species 3: au + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.8543 0.9282 + + 1 C1 2pz 0.3273 1.1323 + 2 C1 3pz -0.0754 0.2157 + 3 C2 2pz 0.7448 -0.6986 + 4 C2 3pz -0.0328 -0.1849 + + + + Molecular orbitals for symmetry species 4: bg + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.0732 0.1443 + + 1 C1 2pz -0.8334 -0.7390 + 2 C1 3pz 0.0144 -0.1216 + 3 C2 2pz -0.4318 1.3253 + 4 C2 3pz 0.0182 0.1675 + + Von Neumann Entropy (Root 1) = 1.37074 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8054 0.7894 0.8187 + 2s 1.2123 1.1678 0.0427 0.0383 0.0450 + 2px 0.9361 0.8656 0.0000 0.0000 0.0000 + 2pz 1.0310 1.0443 0.0000 0.0000 0.0000 + 2py 1.1511 1.0045 0.0000 0.0000 0.0000 + 3s -0.0086 -0.0093 0.0000 0.0000 0.0000 + 3px 0.0542 0.1073 0.0000 0.0000 0.0000 + 3pz -0.0383 -0.0370 0.0000 0.0000 0.0000 + 3py -0.0152 -0.0036 0.0000 0.0000 0.0000 + Total 6.3219 6.1385 0.8481 0.8278 0.8637 + + N-E -0.3219 -0.1385 0.1519 0.1722 0.1363 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -26.2558 XY= -0.2306 XZ= 0.0000 YY= -23.5981 + YZ= 0.0000 ZZ= -29.9713 + In traceless form (Debye*Ang) + XX= 0.5289 XY= -0.3458 XZ= 0.0000 YY= 4.5154 + YZ= 0.0000 ZZ= -5.0444 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.8131 0.2323 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0000 0.0000 0.0000 0.0000 0.0000 + 3pz -0.0167 -0.0287 0.0000 0.0000 0.0000 + 3py 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.7964 0.2036 0.0000 0.0000 0.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.2513 -6.1130 -0.8773 -0.8703 -0.8881 + + Total -0.2513 -0.1130 0.1227 0.1297 0.1119 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 0.998 | C1 :xy H1 :xy 1.000 + C1 :E H1 :E 1.000 | C1 :xy H2 :xy 0.998 + C1 :E H2 :E 0.998 | C2 :E H3 :E 1.000 + C1 :xy C2 :xy 0.998 | C2 :xy H3 :xy 1.000 + C2 :E C2 :xy 1.862 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 19.709 electrons involved in 9 bonds. + The remaining 2.292 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:31:44 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + NOTE: The JACO command is obsolete and + will do nothing. + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + Number of configuration state fnc. 8 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100420 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262141134 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 25851 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001874 -0.004322 -0.050113 -0.001542 -0.003651 -0.044368 -0.174619 -0.280489 0.002086 + 2 0.000000 -0.001891 -0.004355 -0.050279 -0.001545 -0.003656 -0.044425 -0.174622 -0.280773 0.000165 + 3 0.000000 -0.001891 -0.004356 -0.050286 -0.001545 -0.003656 -0.044429 -0.174622 -0.280784 0.000016 + 4 0.000000 -0.001891 -0.004356 -0.050285 -0.001545 -0.003656 -0.044428 -0.174622 -0.280783 0.000002 + 5 0.000000 -0.001891 -0.004356 -0.050285 -0.001545 -0.003656 -0.044428 -0.174622 -0.280783 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.8160723987 + E2 (Non-variational): -0.2807826618 + E2 (Variational): -0.2807826626 + Total energy: -155.0968550613 + Residual norm: 0.0000000181 + Reference weight: 0.88962 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0080117530 + One Inactive Excited: -0.0947130656 + Two Inactive Excited: -0.1780578432 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0002 Se3.003 0.62485772 0.02518524 -0.03973000 -0.00100061 +ATVX 3 Mu3.0004 Se3.003 0.62485772 0.02369824 -0.03641289 -0.00086292 +AIVX 2 Mu2.0002 In1.007 Se2.013 1.32199654 0.03639931 -0.02733544 -0.00099499 +AIVX 2 Mu2.0009 In1.007 Se2.013 1.77749457 0.05409408 -0.02986767 -0.00161566 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7991 0.7823 0.8132 + 2s 1.2092 1.1655 0.0436 0.0390 0.0446 + 2px 0.9322 0.8608 0.0000 0.0000 0.0000 + 2pz 1.0243 1.0371 0.0000 0.0000 0.0000 + 2py 1.1485 1.0007 0.0000 0.0000 0.0000 + 3s -0.0015 -0.0032 0.0000 0.0000 0.0000 + 3px 0.0584 0.1116 0.0000 0.0000 0.0000 + 3pz -0.0295 -0.0311 0.0000 0.0000 0.0000 + 3py -0.0054 0.0024 0.0000 0.0000 0.0000 + Total 6.3354 6.1428 0.8427 0.8213 0.8579 + + N-E -0.3354 -0.1428 0.1573 0.1787 0.1421 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -26.5519 XY= -0.2524 XZ= 0.0000 YY= -23.8081 + YZ= 0.0000 ZZ= -30.3875 + In traceless form (Debye*Ang) + XX= 0.5460 XY= -0.3786 XZ= 0.0000 YY= 4.6616 + YZ= 0.0000 ZZ= -5.2075 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -155.09685506 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.02 0.04 + CASPT2 equations 0.36 0.25 + Properties 1.66 0.14 + Gradient/MS coupling 0.00 0.00 + Total time 2.04 0.43 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:4: 1/ 1) 2u u0 -0.935912 0.875932 + 4 ( 1:4: 2/ 2) u2 0u 0.117265 0.013751 + 5 ( 4:4: 1/ 1) u0 2u -0.286236 0.081931 + 6 ( 4:4: 2/ 1) u0 u2 0.066818 0.004465 + 7 ( 4:4: 1/ 2) 0u 2u -0.075630 0.005720 + 8 ( 4:4: 2/ 2) 0u u2 0.128932 0.016623 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 8 2638596 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:46 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:47 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + Number of configuration state fnc. 8 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Extra denominator shift SHIFT= 0.10000000 + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100420 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262141134 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 25851 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001775 -0.003854 -0.047341 -0.001477 -0.003456 -0.042307 -0.168537 -0.268748 0.001839 + 2 0.000000 -0.001790 -0.003878 -0.047482 -0.001479 -0.003461 -0.042353 -0.168539 -0.268982 0.000133 + 3 0.000000 -0.001790 -0.003879 -0.047486 -0.001479 -0.003460 -0.042356 -0.168539 -0.268990 0.000012 + 4 0.000000 -0.001790 -0.003879 -0.047486 -0.001479 -0.003460 -0.042356 -0.168539 -0.268989 0.000001 + 5 0.000000 -0.001790 -0.003879 -0.047486 -0.001479 -0.003460 -0.042356 -0.168539 -0.268989 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.8160723987 + E2 (Non-variational): -0.2689892660 + Shift correction: -0.0112178938 + E2 (Variational): -0.2802071599 + Total energy: -155.0962795586 + Residual norm: 0.0000000105 + Reference weight: 0.89914 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0073390163 + One Inactive Excited: -0.0898418259 + Two Inactive Excited: -0.1718084239 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0002 Se3.003 0.62485772 0.02518524 -0.03424537 -0.00086248 +ATVX 3 Mu3.0004 Se3.003 0.62485772 0.02369824 -0.03145256 -0.00074537 +AIVX 2 Mu2.0002 In1.007 Se2.013 1.32199654 0.03639931 -0.02541942 -0.00092525 +AIVX 2 Mu2.0009 In1.007 Se2.013 1.77749457 0.05409408 -0.02829041 -0.00153034 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.8000 0.7833 0.8139 + 2s 1.2091 1.1654 0.0434 0.0388 0.0446 + 2px 0.9323 0.8611 0.0000 0.0000 0.0000 + 2pz 1.0250 1.0377 0.0000 0.0000 0.0000 + 2py 1.1481 1.0008 0.0000 0.0000 0.0000 + 3s -0.0018 -0.0034 0.0000 0.0000 0.0000 + 3px 0.0581 0.1113 0.0000 0.0000 0.0000 + 3pz -0.0306 -0.0313 0.0000 0.0000 0.0000 + 3py -0.0059 0.0021 0.0000 0.0000 0.0000 + Total 6.3334 6.1426 0.8434 0.8221 0.8585 + + N-E -0.3334 -0.1426 0.1566 0.1779 0.1415 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -26.5089 XY= -0.2469 XZ= 0.0000 YY= -23.7854 + YZ= 0.0000 ZZ= -30.3300 + In traceless form (Debye*Ang) + XX= 0.5488 XY= -0.3704 XZ= 0.0000 YY= 4.6340 + YZ= 0.0000 ZZ= -5.1829 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -155.09627956 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.03 0.03 + CASPT2 equations 0.38 0.25 + Properties 1.85 0.16 + Gradient/MS coupling 0.00 0.00 + Total time 2.26 0.44 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:4: 1/ 1) 2u u0 -0.935912 0.875932 + 4 ( 1:4: 2/ 2) u2 0u 0.117265 0.013751 + 5 ( 4:4: 1/ 1) u0 2u -0.286236 0.081931 + 6 ( 4:4: 2/ 1) u0 u2 0.066818 0.004465 + 7 ( 4:4: 1/ 2) 0u 2u -0.075630 0.005720 + 8 ( 4:4: 2/ 2) 0u u2 0.128932 0.016623 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 8 2638596 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:48 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:31:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:31:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + butadiene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:14 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -1.74030 -0.61650 0.00000 + 2 C2 -0.39731 -0.61650 0.00000 + 3 H1 -2.27901 0.33566 0.00000 + 4 H2 -2.27901 -1.56867 0.00000 + 5 H3 0.14140 -1.56867 0.00000 + 6 C1 1.74030 0.61650 0.00000 + 7 C2 0.39731 0.61650 0.00000 + 8 H1 2.27901 -0.33566 0.00000 + 9 H2 2.27901 1.56867 0.00000 + 10 H3 -0.14140 1.56867 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 103.442998 + + + + Wave function specifications: + ----------------------------- + + Number of frozen shell electrons 8 + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of frozen orbitals 4 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 8 + Number of root(s) required 1 + Root chosen for geometry opt. 2 + CI root used 2 + highest root included in the CI 2 + max. size of the explicit Hamiltonian 8 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 11 2 -154.63324864 0.00E+00 -0.11E+00* 2 4 4 0.52E-01* 0.20 0.00 SX NO 0.00 + 2 1 5 2 -154.64453078 -0.11E-01* -0.26E-01 2 4 4 0.14E-01* 0.17 0.00 SX NO 0.00 + 3 1 5 2 -154.64539545 -0.86E-03* 0.98E-02 2 4 4 0.52E-02* 0.17 0.00 SX NO 0.00 + 4 1 4 2 -154.64551100 -0.12E-03* -0.35E-02 2 4 4 0.19E-02* 0.17 0.00 SX NO 0.00 + 5 1 4 2 -154.64553174 -0.21E-04* 0.33E-02 2 4 4 0.84E-03* 0.16 1.94 LS YES 0.00 + 6 1 4 2 -154.64553721 -0.55E-05* -0.41E-03 1 3 3 0.39E-03* 0.16 0.91 QN YES 0.00 + 7 1 3 2 -154.64553782 -0.61E-06* 0.14E-03 1 3 3 0.83E-04 0.16 1.18 QN YES 0.00 + 8 1 3 2 -154.64553788 -0.58E-07* -0.30E-04 1 3 4 -0.17E-04 0.16 1.11 QN YES 0.00 + 9 1 3 2 -154.64553788 -0.26E-08 -0.16E-04 1 3 3 -0.70E-05 0.16 1.33 QN YES 0.00 + Convergence after 9 iterations + 10 1 3 2 -154.64553788 -0.39E-09 -0.16E-04 1 3 3 -0.18E-05 0.16 1.33 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -154.810345 + conf/sym 33 44 Coeff Weight + 1 2u u0 0.91262 0.83288 + 2 2u 0u -0.11544 0.01333 + 3 u2 u0 0.13297 0.01768 + 4 u2 0u -0.13613 0.01853 + 5 u0 2u 0.26495 0.07020 + 6 u0 u2 -0.09298 0.00864 + 7 0u 2u 0.10780 0.01162 + 8 0u u2 -0.16466 0.02711 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -154.645538 + conf/sym 33 44 Coeff Weight + 1 2u u0 0.32617 0.10638 + 2 2u 0u 0.34559 0.11944 + 3 u2 u0 -0.35081 0.12307 + 4 u2 0u 0.42222 0.17827 + 5 u0 2u -0.67727 0.45870 + 6 u0 u2 -0.05928 0.00351 + 7 0u 2u 0.05418 0.00294 + 8 0u u2 -0.08773 0.00770 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.844381 0.920459 + sym 4: 1.080676 0.154483 + + Natural orbitals and occupation numbers for root 2 + sym 3: 1.215188 0.839124 + sym 4: 1.163929 0.781759 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 8 + Number of root(s) required 1 + CI root used 2 + highest root included in the CI 2 + Root passed to geometry opt. 2 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -154.64553788 + RASSCF energy for state 2 -154.64553788 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.148E-04 + Max non-diagonal density matrix element -0.162E-04 + Maximum BLB matrix element -0.178E-05 + (orbital pair 1, 3 in symmetry 3) + Norm of electronic gradient 0.519E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -154.81034515 + RASSCF root number 2 Total energy = -154.64553788 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 + Energy 0.0000 0.0000 -1.0965 -0.8254 -0.6473 -0.5592 -0.4968 0.1090 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0783 0.9964 0.0385 -0.0263 -0.0018 0.0013 0.0023 -0.1555 + 2 C1 2s 0.0022 -0.0014 -0.3778 0.5627 -0.0814 0.1015 -0.0029 -1.1014 + 3 C1 3s 0.0008 -0.0031 0.0465 -0.0162 -0.0093 -0.0001 0.0089 -0.4410 + 4 C1 2px 0.0013 -0.0006 -0.1236 -0.1251 0.1660 0.5060 0.0524 0.3506 + 5 C1 3px 0.0006 -0.0006 0.0579 0.0154 -0.0316 -0.1309 0.0176 0.1363 + 6 C1 2py -0.0008 -0.0005 0.0152 -0.0802 -0.4565 0.1019 0.4475 -0.1570 + 7 C1 3py -0.0007 -0.0005 0.0304 -0.0188 0.0574 -0.0434 0.0305 -0.1641 + 8 C2 1s 0.9964 -0.0781 0.0598 0.0103 -0.0013 -0.0093 0.0030 -0.0929 + 9 C2 2s -0.0007 0.0014 -0.5477 -0.4243 0.0603 -0.0509 -0.0778 -0.6680 + 10 C2 3s -0.0031 0.0008 0.0693 -0.0131 -0.0001 -0.0292 0.0086 -0.2811 + 11 C2 2px 0.0009 -0.0021 0.0174 -0.2635 -0.1080 -0.4864 -0.0215 -0.5089 + 12 C2 3px 0.0007 -0.0012 -0.0440 0.0773 0.0520 0.1620 0.0601 -0.3469 + 13 C2 2py 0.0011 0.0011 -0.0867 -0.0823 -0.3845 0.0570 -0.6372 0.5941 + 14 C2 3py 0.0006 0.0012 0.0171 0.0944 0.0989 0.0052 0.0140 0.3913 + 15 H1 1s 0.0007 0.0011 -0.1054 0.1850 -0.2879 -0.1274 0.2581 0.5047 + 16 H1 2s 0.0007 0.0002 -0.0005 -0.0512 0.0921 0.0002 -0.0481 0.4737 + 17 H2 1s -0.0003 0.0004 -0.0540 0.2036 0.1467 -0.3058 -0.2346 0.4528 + 18 H2 2s 0.0000 -0.0003 0.0289 -0.0723 -0.0420 0.0142 0.0951 0.4228 + 19 H3 1s 0.0012 0.0014 -0.1261 -0.0549 0.1969 -0.2694 0.3517 0.6721 + 20 H3 2s 0.0003 0.0012 0.0180 0.0866 -0.0497 0.0346 -0.0710 0.6398 + + + + Molecular orbitals for symmetry species 2: bu + + + Orbital 1 2 3 4 5 6 7 + Energy 0.0000 0.0000 -1.0102 -0.7575 -0.6466 -0.5503 0.1351 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0866 0.9958 0.0519 -0.0121 -0.0007 -0.0018 0.2137 + 2 C1 2s 0.0018 -0.0013 -0.5418 0.2544 -0.1631 0.0086 1.5578 + 3 C1 3s 0.0004 -0.0031 0.0605 -0.0088 -0.0069 -0.0031 0.5861 + 4 C1 2px 0.0008 -0.0010 -0.1083 -0.1857 0.4343 0.1961 -0.1412 + 5 C1 3px -0.0001 -0.0011 0.0752 0.0430 -0.1028 -0.0358 0.0569 + 6 C1 2py 0.0012 0.0004 -0.0254 0.1409 0.2803 -0.5566 -0.1413 + 7 C1 3py 0.0010 0.0003 -0.0281 -0.0441 -0.0321 0.0254 -0.0641 + 8 C2 1s 0.9955 -0.0865 0.0383 0.0186 -0.0039 -0.0059 0.0230 + 9 C2 2s -0.0033 0.0014 -0.3562 -0.4308 0.2080 -0.1589 0.1448 + 10 C2 3s -0.0042 0.0007 0.0485 0.0105 0.0049 -0.0252 0.0887 + 11 C2 2px -0.0007 -0.0018 0.2196 -0.1273 -0.2950 -0.2541 0.4608 + 12 C2 3px -0.0002 -0.0012 -0.0783 0.0150 0.1158 0.0602 0.3396 + 13 C2 2py -0.0026 -0.0010 0.1024 0.2876 0.1578 0.2082 0.2026 + 14 C2 3py -0.0022 -0.0010 0.0293 -0.0673 -0.0314 0.0239 0.2131 + 15 H1 1s -0.0008 0.0001 -0.1007 0.2486 -0.0737 -0.3681 -0.5063 + 16 H1 2s -0.0005 -0.0006 0.0528 -0.0270 0.0051 0.1005 -0.4565 + 17 H2 1s 0.0005 0.0006 -0.1518 0.0597 -0.3497 0.2301 -0.7463 + 18 H2 2s 0.0004 -0.0002 0.0156 -0.0313 0.0820 -0.0718 -0.6946 + 19 H3 1s -0.0005 -0.0005 -0.0354 -0.3358 -0.1553 -0.2215 -0.1400 + 20 H3 2s -0.0012 -0.0002 0.0563 0.0677 0.0020 0.0753 -0.1158 + + + + Molecular orbitals for symmetry species 3: au + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.2152 0.8391 + + 1 C1 2pz 0.0988 1.1784 + 2 C1 3pz -0.1296 0.1857 + 3 C2 2pz 0.8740 -0.5313 + 4 C2 3pz -0.0146 -0.2001 + + + + Molecular orbitals for symmetry species 4: bg + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.1639 0.7818 + + 1 C1 2pz -0.9754 -0.6748 + 2 C1 3pz -0.0574 -0.3459 + 3 C2 2pz -0.1408 1.5792 + 4 C2 3pz 0.1227 0.4985 + + Von Neumann Entropy (Root 1) = 1.38825 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7921 0.7788 0.7926 + 2s 1.2192 1.1812 0.0451 0.0439 0.0462 + 2px 0.9299 0.8677 0.0000 0.0000 0.0000 + 2pz 1.0362 1.0526 0.0000 0.0000 0.0000 + 2py 1.1693 1.0123 0.0000 0.0000 0.0000 + 3s -0.0076 -0.0123 0.0000 0.0000 0.0000 + 3px 0.0561 0.1080 0.0000 0.0000 0.0000 + 3pz -0.0399 -0.0490 0.0000 0.0000 0.0000 + 3py -0.0164 -0.0043 0.0000 0.0000 0.0000 + Total 6.3461 6.1552 0.8372 0.8227 0.8388 + + N-E -0.3461 -0.1552 0.1628 0.1773 0.1612 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -25.9609 XY= -0.1490 XZ= 0.0000 YY= -23.2964 + YZ= 0.0000 ZZ= -29.6262 + In traceless form (Debye*Ang) + XX= 0.5004 XY= -0.2235 XZ= 0.0000 YY= 4.4971 + YZ= 0.0000 ZZ= -4.9975 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.8186 0.2339 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0000 0.0000 0.0000 0.0000 0.0000 + 3pz -0.0179 -0.0346 0.0000 0.0000 0.0000 + 3py 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.8007 0.1993 0.0000 0.0000 0.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.2591 -6.1178 -0.8734 -0.8658 -0.8840 + + Total -0.2591 -0.1178 0.1266 0.1342 0.1160 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 0.999 | C1 :xy H1 :xy 1.000 + C1 :E H1 :E 1.000 | C1 :xy H2 :xy 0.998 + C1 :E H2 :E 0.998 | C2 :E H3 :E 1.000 + C1 :xy C2 :xy 0.999 | C2 :xy H3 :xy 1.000 + C2 :E C2 :xy 1.858 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 19.703 electrons involved in 9 bonds. + The remaining 2.298 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 2) = 1.94671 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7921 0.7788 0.7926 + 2s 1.2192 1.1812 0.0451 0.0439 0.0462 + 2px 0.9299 0.8677 0.0000 0.0000 0.0000 + 2pz 1.0513 1.0904 0.0000 0.0000 0.0000 + 2py 1.1693 1.0123 0.0000 0.0000 0.0000 + 3s -0.0076 -0.0123 0.0000 0.0000 0.0000 + 3px 0.0561 0.1080 0.0000 0.0000 0.0000 + 3pz -0.0390 -0.1027 0.0000 0.0000 0.0000 + 3py -0.0164 -0.0043 0.0000 0.0000 0.0000 + Total 6.3621 6.1393 0.8372 0.8227 0.8388 + + N-E -0.3621 -0.1393 0.1628 0.1773 0.1612 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -27.8994 XY= -0.1553 XZ= 0.0000 YY= -24.2248 + YZ= 0.0000 ZZ= -30.2527 + In traceless form (Debye*Ang) + XX= -0.6606 XY= -0.2330 XZ= 0.0000 YY= 4.8512 + YZ= 0.0000 ZZ= -4.1906 + + Mulliken spin population Analysis for root number: 2 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.2432 0.8581 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0000 0.0000 0.0000 0.0000 0.0000 + 3pz -0.0236 -0.0777 0.0000 0.0000 0.0000 + 3py 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.2196 0.7804 0.0000 0.0000 0.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 H1 H2 H3 + Nuclear 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -6.2654 -6.1115 -0.8734 -0.8658 -0.8840 + + Total -0.2654 -0.1115 0.1266 0.1342 0.1160 + + Natural Bond Order Analysis for root number: 2 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 0.999 | C1 :xy H1 :xy 1.000 + C1 :E H1 :E 1.000 | C1 :xy H2 :xy 0.998 + C1 :E H2 :E 0.998 | C2 :E H3 :E 1.000 + C1 :xy C2 :xy 0.999 | C2 :xy H3 :xy 1.000 + C2 :E C2 :xy 1.000 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 17.987 electrons involved in 9 bonds. + The remaining 4.014 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + +--- Stop Module: rasscf at Fri Oct 7 14:31:50 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:51 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + NOTE: The JACO command is obsolete and + will do nothing. + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Too large iRlxRoot. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Reset to NSTATE= 1 + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + Number of configuration state fnc. 8 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100420 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262141134 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 25851 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001386 -0.003683 -0.033660 -0.001784 -0.002700 -0.054245 -0.174591 -0.272050 0.002466 + 2 0.000000 -0.001389 -0.003953 -0.033714 -0.001787 -0.002719 -0.054390 -0.174593 -0.272545 0.002160 + 3 0.000000 -0.001388 -0.003911 -0.033676 -0.001784 -0.002696 -0.054344 -0.174591 -0.272389 0.000393 + 4 0.000000 -0.001389 -0.003924 -0.033681 -0.001784 -0.002699 -0.054370 -0.174591 -0.272437 0.000035 + 5 0.000000 -0.001389 -0.003924 -0.033682 -0.001784 -0.002699 -0.054372 -0.174591 -0.272440 0.000004 + 6 0.000000 -0.001389 -0.003924 -0.033682 -0.001784 -0.002699 -0.054372 -0.174591 -0.272440 0.000001 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.6455378808 + E2 (Non-variational): -0.2724400513 + E2 (Variational): -0.2724400566 + Total energy: -154.9179779374 + Residual norm: 0.0000000671 + Reference weight: 0.86679 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0066225649 + One Inactive Excited: -0.0880539164 + Two Inactive Excited: -0.1777635700 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0001 Se3.003 -0.03257959 -0.00652895 -0.15988499 0.00104388 +ATVX 3 Mu3.0001 Se3.004 0.30009058 -0.01197286 0.03854975 -0.00046155 +ATVX 4 Mu4.0001 Se4.004 0.38696611 -0.01354099 0.03323221 -0.00045000 +ATVX 4 Mu4.0005 Se4.004 0.70923963 -0.02614955 0.03581692 -0.00093660 +AIVX 2 Mu2.0002 In1.007 Se2.013 0.98166248 -0.02963135 0.02986335 -0.00088489 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7842 0.7703 0.7849 + 2s 1.2165 1.1798 0.0464 0.0450 0.0462 + 2px 0.9257 0.8632 0.0000 0.0000 0.0000 + 2pz 1.0372 1.0754 0.0000 0.0000 0.0000 + 2py 1.1685 1.0093 0.0000 0.0000 0.0000 + 3s -0.0008 -0.0068 0.0000 0.0000 0.0000 + 3px 0.0606 0.1129 0.0000 0.0000 0.0000 + 3pz -0.0185 -0.0931 0.0000 0.0000 0.0000 + 3py -0.0071 0.0021 0.0000 0.0000 0.0000 + Total 6.3813 6.1417 0.8306 0.8153 0.8311 + + N-E -0.3813 -0.1417 0.1694 0.1847 0.1689 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -28.4198 XY= -0.1800 XZ= 0.0000 YY= -24.5552 + YZ= 0.0000 ZZ= -31.1155 + In traceless form (Debye*Ang) + XX= -0.5845 XY= -0.2700 XZ= 0.0000 YY= 5.2124 + YZ= 0.0000 ZZ= -4.6280 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -154.91797794 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.03 0.04 + CASPT2 equations 0.41 0.25 + Properties 1.06 0.10 + Gradient/MS coupling 0.00 0.00 + Total time 1.50 0.39 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:4: 1/ 1) 2u u0 0.326166 0.106384 + 2 ( 1:4: 2/ 1) 2u 0u 0.345594 0.119435 + 3 ( 1:4: 1/ 2) u2 u0 -0.350810 0.123068 + 4 ( 1:4: 2/ 2) u2 0u 0.422219 0.178269 + 5 ( 4:4: 1/ 1) u0 2u -0.677272 0.458698 + 6 ( 4:4: 2/ 1) u0 u2 -0.059283 0.003514 + 7 ( 4:4: 1/ 2) 0u 2u 0.054180 0.002936 + 8 ( 4:4: 2/ 2) 0u u2 -0.087729 0.007696 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 8 2638596 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:52 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:31:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:31:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 18 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 9 + Number of active orbitals 4 + Number of secondary orbitals 31 + Spin quantum number 1.0 + State symmetry 2 + Number of configuration state fnc. 8 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 2 2 0 0 + Inactive orbitals 5 4 0 0 + Active orbitals 0 0 2 2 + Secondary orbitals 13 14 2 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 4 4 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Extra denominator shift SHIFT= 0.10000000 + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100420 + MKRHS : 105698 + SIGMA : 120804 + DIADNS: 10100 + PRPCTL: 133458 + Available workspace: 262141134 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 27162 + After reduction: 25851 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001298 -0.004835 -0.031405 -0.001703 -0.002465 -0.051587 -0.168516 -0.261807 0.001829 + 2 0.000000 -0.001300 -0.004943 -0.031420 -0.001703 -0.002470 -0.051684 -0.168515 -0.262034 0.000677 + 3 0.000000 -0.001300 -0.004952 -0.031435 -0.001704 -0.002472 -0.051706 -0.168516 -0.262084 0.000121 + 4 0.000000 -0.001300 -0.004951 -0.031433 -0.001703 -0.002471 -0.051697 -0.168516 -0.262071 0.000011 + 5 0.000000 -0.001300 -0.004951 -0.031432 -0.001703 -0.002471 -0.051697 -0.168516 -0.262071 0.000001 + 6 0.000000 -0.001300 -0.004951 -0.031432 -0.001703 -0.002471 -0.051697 -0.168516 -0.262071 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -154.6455378808 + E2 (Non-variational): -0.2620706107 + Shift correction: -0.0124695610 + E2 (Variational): -0.2745401717 + Total energy: -154.9200780525 + Residual norm: 0.0000000119 + Reference weight: 0.88913 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0074224143 + One Inactive Excited: -0.0831292992 + Two Inactive Excited: -0.1715188972 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 3 Mu3.0001 Se3.003 -0.03257959 -0.00652895 0.10402572 -0.00067918 +ATVX 3 Mu3.0001 Se3.004 0.30009058 -0.01197286 0.02904919 -0.00034780 +ATVX 4 Mu4.0001 Se4.004 0.38696611 -0.01354099 0.02642016 -0.00035775 +ATVX 4 Mu4.0005 Se4.004 0.70923963 -0.02614955 0.03138035 -0.00082058 +AIVX 2 Mu2.0002 In1.007 Se2.013 0.98166248 -0.02963135 0.02711113 -0.00080334 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1 H2 H3 + 1s 1.9992 1.9989 0.7855 0.7717 0.7860 + 2s 1.2164 1.1796 0.0462 0.0448 0.0460 + 2px 0.9255 0.8637 0.0000 0.0000 0.0000 + 2pz 1.0409 1.0804 0.0000 0.0000 0.0000 + 2py 1.1675 1.0091 0.0000 0.0000 0.0000 + 3s -0.0011 -0.0070 0.0000 0.0000 0.0000 + 3px 0.0602 0.1125 0.0000 0.0000 0.0000 + 3pz -0.0309 -0.0895 0.0000 0.0000 0.0000 + 3py -0.0075 0.0018 0.0000 0.0000 0.0000 + Total 6.3702 6.1496 0.8317 0.8165 0.8320 + + N-E -0.3702 -0.1496 0.1683 0.1835 0.1680 + + Total electronic charge= 30.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -28.0196 XY= -0.1017 XZ= 0.0000 YY= -24.4402 + YZ= 0.0000 ZZ= -30.7655 + In traceless form (Debye*Ang) + XX= -0.4168 XY= -0.1525 XZ= 0.0000 YY= 4.9523 + YZ= 0.0000 ZZ= -4.5356 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -154.92007805 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.02 0.04 + CASPT2 equations 0.39 0.26 + Properties 0.97 0.09 + Gradient/MS coupling 0.00 0.00 + Total time 1.38 0.39 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:4: 1/ 1) 2u u0 0.326166 0.106384 + 2 ( 1:4: 2/ 1) 2u 0u 0.345594 0.119435 + 3 ( 1:4: 1/ 2) u2 u0 -0.350810 0.123068 + 4 ( 1:4: 2/ 2) u2 0u 0.422219 0.178269 + 5 ( 4:4: 1/ 1) u0 2u -0.677272 0.458698 + 6 ( 4:4: 2/ 1) u0 u2 -0.059283 0.003514 + 7 ( 4:4: 1/ 2) 0u 2u 0.054180 0.002936 + 8 ( 4:4: 2/ 2) 0u u2 -0.087729 0.007696 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 8 2638596 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:31:54 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:31:54 2016 /rc=0 --- +--- Module auto spent 41 seconds diff --git a/test/examples/test030.input.out b/test/examples/test030.input.out new file mode 100644 index 0000000000000000000000000000000000000000..d5cfd2bedd21fb0378a115243697dd86ff1b1922 --- /dev/null +++ b/test/examples/test030.input.out @@ -0,0 +1,3540 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test030.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test030.input.16086 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:31:55 2016 + +++ --------- Input file --------- + + &GATEWAY + SYMMETRY + Y + Basis Set + C .MOLPRO. / INLINE + 6.0 2 + 9 3 + 6665.000000000000, 1000.000000000000, 228.000000000000, 64.710000000000, 21.060000000000, 7.495000000000, + 2.797000000000, 0.521500000000, 0.159600000000, + 0.00069200017926601633, -0.00014600006422737084, 0.00000000000000000000, + 0.00532900138050375945, -0.00115400050766017786, 0.00000000000000000000, + 0.02707700701443052638, -0.00572500251850478065, 0.00000000000000000000, + 0.10171802635055007813, -0.02331201025526348503, 0.00000000000000000000, + 0.27474007117275334178, -0.06395502813466781566, 0.00000000000000000000, + 0.44856411620271874341, -0.14998106597866647793, 0.00000000000000000000, + 0.28507407384982708098, -0.12726205598427167698, 0.00000000000000000000, + 0.01520400393867126117, 0.54452923954565768394, 0.00000000000000000000, + -0.00319100082664430362, 0.58049625536802640369, 1.00000000000000000000, + 4 2 + 9.439000000000, 2.002000000000, 0.545600000000, 0.151700000000, + 0.03810902127060972894, 0.00000000000000000000, + 0.20948011692165438569, 0.00000000000000000000, + 0.50855728385204224118, 0.00000000000000000000, + 0.46884226168504050669, 1.00000000000000000000, + 1 1 + 0.550000000000, + 1.00000000000000000000, + C1 0.000000000000, 0.000000000000, 1.889726131422, + CHARGE + 6.00000000 + End of Basis + Basis Set + C .MOLPRO. / INLINE + 6.0 2 + 9 3 + 6665.000000000000, 1000.000000000000, 228.000000000000, 64.710000000000, 21.060000000000, 7.495000000000, + 2.797000000000, 0.521500000000, 0.159600000000, + 0.00069200017926601633, -0.00014600006422737084, 0.00000000000000000000, + 0.00532900138050375945, -0.00115400050766017786, 0.00000000000000000000, + 0.02707700701443052638, -0.00572500251850478065, 0.00000000000000000000, + 0.10171802635055007813, -0.02331201025526348503, 0.00000000000000000000, + 0.27474007117275334178, -0.06395502813466781566, 0.00000000000000000000, + 0.44856411620271874341, -0.14998106597866647793, 0.00000000000000000000, + 0.28507407384982708098, -0.12726205598427167698, 0.00000000000000000000, + 0.01520400393867126117, 0.54452923954565768394, 0.00000000000000000000, + -0.00319100082664430362, 0.58049625536802640369, 1.00000000000000000000, + 4 2 + 9.439000000000, 2.002000000000, 0.545600000000, 0.151700000000, + 0.03810902127060972894, 0.00000000000000000000, + 0.20948011692165438569, 0.00000000000000000000, + 0.50855728385204224118, 0.00000000000000000000, + 0.46884226168504050669, 1.00000000000000000000, + 1 1 + 0.550000000000, + 1.00000000000000000000, + C2 0.000000000000, 0.000000000000, 0.000000000000, + CHARGE + 6.00000000 + End of Basis + Basis Set + H .MOLPRO. / INLINE + 1.0 1 + 4 2 + 13.010000000000, 1.962000000000, 0.444600000000, 0.122000000000, + 0.01968498999094205407, 0.00000000000000000000, + 0.13797692984405443561, 0.00000000000000000000, + 0.47814775688031296852, 0.00000000000000000000, + 0.50123974513892788352, 1.00000000000000000000, + 1 1 + 0.727000000000, + 1.00000000000000000000, + H3 -0.377945226284, 1.889726131422, 3.779452262843, + CHARGE + 1.00000000 + End of Basis + Basis Set + O .MOLPRO. / INLINE + 8.0 2 + 9 3 + 11720.000000000000, 1759.000000000000, 400.800000000000, 113.700000000000, 37.030000000000, 13.270000000000, + 5.025000000000, 1.013000000000, 0.302300000000, + 0.00071000025026849301, -0.00016000001537983002, 0.00000000000000000000, + 0.00547000192812486900, -0.00126300012140453314, 0.00000000000000000000, + 0.02783700981228737908, -0.00626700060240871666, 0.00000000000000000000, + 0.10480003694103953715, -0.02571600247192317931, 0.00000000000000000000, + 0.28306209977676077827, -0.07092400681749415348, 0.00000000000000000000, + 0.44871915816933505283, -0.16541101589995665933, 0.00000000000000000000, + 0.27095209550809679078, -0.11695501124217512479, 0.00000000000000000000, + 0.01545800544880332993, 0.55736805357640684111, 0.00000000000000000000, + -0.00258500091118880893, 0.57275905505585045230, 1.00000000000000000000, + 4 2 + 17.700000000000, 3.854000000000, 1.046000000000, 0.275300000000, + 0.04301799242062655237, 0.00000000000000000000, + 0.22891295966764810266, 0.00000000000000000000, + 0.50872791036683484567, 0.00000000000000000000, + 0.46053091885870028888, 1.00000000000000000000, + 1 1 + 1.185000000000, + 1.00000000000000000000, + O4 0.000000000000, 0.000000000000, -1.889726131422, + CHARGE + 8.00000000 + End of Basis + Constraints + Bo0001 + Bond C1 C2 + Values + Bo0001 + 1.20000000 ANGSTROM + End of Constraints + >>> Do While + &Seward + THRESHOLD + 0.10000D-10 + CUTOFF + 0.10000D-13 + &SCF + &Alaska + &Slapaf + CART + WIND + 5 + RATI + BFGS + THRS + 0.000001000000000 0.000010000000000 + MAXS + 0.300000000000000 + NOLI + ITER + 30 + >>> END Do + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 14:31:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:31:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + + + Character Table for Cs + + E s(xz) + a' 1 1 x, z, xz, Ry + a" 1 -1 y, xy, Rz, yz, Rx, I + + Basis set label:C..... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:C..... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O..... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 0.000000 0.000000 1.889726 0.000000 0.000000 1.000000 + 2 C2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H3 -0.377945 1.889726 3.779452 -0.200000 1.000000 2.000000 + 4 H3 -0.377945 -1.889726 3.779452 -0.200000 -1.000000 2.000000 + 5 O4 0.000000 0.000000 -1.889726 0.000000 0.000000 -1.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 H3 4 H3 5 O4 + 1 C1 0.000000 + 2 C2 1.889726 0.000000 + 3 H3 2.699069 4.242425 0.000000 + 4 H3 2.699069 4.242425 3.779452 0.000000 + 5 O4 3.779452 1.889726 5.987778 5.987778 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 H3 4 H3 5 O4 + 1 C1 0.000000 + 2 C2 1.000000 0.000000 + 3 H3 1.428286 2.244994 0.000000 + 4 H3 1.428286 2.244994 2.000000 0.000000 + 5 O4 2.000000 1.000000 3.168596 3.168596 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 H3 134.44 + 2 C2 1 C1 4 H3 134.44 + 3 H3 1 C1 4 H3 88.88 + 1 C1 2 C2 5 O4 180.00 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 42.01056 + + Center of mass + X Y Z + -0.01813 0.00000 0.00164 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.01813 0.00000 1.88809 12.00000 + 0.01813 0.00000 -0.00164 12.00000 + -0.35981 1.88973 3.77782 1.00782 + -0.35981 -1.88973 3.77782 1.00782 + 0.01813 0.00000 -1.89136 15.99491 + + The Moment of Inertia Tensor / au + X Y Z + X 0.2478E+06 + Y 0.0000E+00 0.2352E+06 + Z 0.5246E+04 0.0000E+00 0.1362E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.2480E+06 0.2352E+06 0.1350E+05 + X' Y' Z' + Eigenvectors: + X 0.9997E+00 0.0000E+00 -.2238E-01 + Y 0.0000E+00 0.1000E+01 0.0000E+00 + Z 0.2238E-01 0.0000E+00 0.9997E+00 + + The Rotational Constants + (cm-1) (GHz) + 0.443 13.268 + 0.467 13.986 + 8.127 243.631 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -0.994 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 0.909 + E(J= 1,kappa= 0) = 8.569 + E(J= 1,kappa= 1) = 8.593 + + E(J= 2,kappa=-2) = 2.727 + E(J= 2,kappa=-1) = 10.363 + E(J= 2,kappa= 0) = 10.435 + E(J= 2,kappa= 1) = 33.416 + E(J= 2,kappa= 2) = 33.416 + + E(J= 3,kappa=-3) = 5.454 + E(J= 3,kappa=-2) = 13.055 + E(J= 3,kappa=-1) = 13.198 + E(J= 3,kappa= 0) = 36.143 + E(J= 3,kappa= 1) = 36.143 + E(J= 3,kappa= 2) = 74.503 + E(J= 3,kappa= 3) = 74.503 + + E(J= 4,kappa=-4) = 9.090 + E(J= 4,kappa=-3) = 16.643 + E(J= 4,kappa=-2) = 16.883 + E(J= 4,kappa=-1) = 39.779 + E(J= 4,kappa= 0) = 39.780 + E(J= 4,kappa= 1) = 78.140 + E(J= 4,kappa= 2) = 78.140 + E(J= 4,kappa= 3) = 131.845 + E(J= 4,kappa= 4) = 131.845 + + E(J= 5,kappa=-5) = 13.634 + E(J= 5,kappa=-4) = 21.128 + E(J= 5,kappa=-3) = 21.488 + E(J= 5,kappa=-2) = 44.325 + E(J= 5,kappa=-1) = 44.327 + E(J= 5,kappa= 0) = 82.686 + E(J= 5,kappa= 1) = 82.686 + E(J= 5,kappa= 2) = 136.390 + E(J= 5,kappa= 3) = 136.390 + E(J= 5,kappa= 4) = 205.439 + E(J= 5,kappa= 5) = 205.439 + + + + Nuclear Potential Energy 67.36238572 au + +--- Stop Module: gateway at Fri Oct 7 14:31:55 2016 /rc=0 --- +--- Start Module: auto at Fri Oct 7 14:31:56 2016 +--- Start Module: seward at Fri Oct 7 14:31:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:31:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-13 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 67.36238572 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 35 17 + +--- Stop Module: seward at Fri Oct 7 14:31:57 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:31:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:31:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:31:56 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 1.00000 + 2 C2 0.00000 0.00000 0.00000 + 3 H3 -0.20000 1.00000 2.00000 + 4 O4 0.00000 0.00000 -1.00000 + 5 H3 -0.20000 -1.00000 2.00000 + -------------------------------------------- + Nuclear repulsion energy = 67.362386 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 9 2 + Secondary orbitals 26 15 + Deleted orbitals 0 0 + Total number of orbitals 35 17 + Number of basis functions 35 17 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -150.75338638 -334.30524701 116.18947491 0.00E+00 0.30E+00* 0.20E+00* 0.67E+01 0.82E+02 NoneDa 1. + 2 -151.20607636 -340.58907463 122.02061255 -0.45E+00* 0.26E+00* 0.12E+00* 0.49E+01 0.52E+01 Damp 1. + 3 -151.28089740 -337.65866003 119.01537691 -0.75E-01* 0.10E+00* 0.48E-01* 0.17E+01 0.26E+01 Damp 1. + 4 -151.31365864 -338.76747640 120.09143204 -0.33E-01* 0.81E-01* 0.48E-01* 0.55E+00 0.91E+00 QNRc2D 1. + 5 -151.32235964 -338.61529233 119.93054697 -0.87E-02* 0.10E-01* 0.45E-02* 0.18E+00 0.32E+00 QNRc2D 1. + 6 -151.32252297 -338.51345934 119.82855066 -0.16E-03* 0.64E-02* 0.16E-02* 0.37E-01 0.22E-01 QNRc2D 1. + 7 -151.32257183 -338.53702130 119.85206375 -0.49E-04* 0.13E-02* 0.42E-03* 0.16E-01 0.24E-01 QNRc2D 0. + 8 -151.32257411 -338.53859316 119.85363333 -0.23E-05* 0.54E-03* 0.12E-03 0.50E-02 0.49E-02 QNRc2D 1. + 9 -151.32257443 -338.53933419 119.85437404 -0.32E-06* 0.94E-04* 0.28E-04 0.16E-02 0.36E-02 QNRc2D 0. + 10 -151.32257445 -338.53884939 119.85388923 -0.14E-07* 0.32E-04* 0.90E-05 0.49E-03 0.97E-03 QNRc2D 0. + 11 -151.32257445 -338.53891964 119.85395947 -0.21E-08* 0.64E-05 0.18E-05 0.13E-03 0.98E-04 QNRc2D 0. + 12 -151.32257445 -338.53893252 119.85397236 -0.68E-10 0.14E-05 0.27E-06 0.19E-04 0.15E-04 QNRc2D 0. + + Convergence after 12 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -151.3225744473 + One-electron energy -338.5389325243 + Two-electron energy 119.8539723586 + Nuclear repulsion energy 67.3623857185 + Kinetic energy (interpolated) 153.7906923339 + Virial theorem 0.9839514482 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002734 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.5838 -11.3043 -11.2333 -1.5603 -1.1226 -0.7398 -0.7178 -0.6248 -0.3881 0.1541 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s -0.0011 0.1033 -0.9950 0.0021 -0.0644 -0.0184 -0.0004 -0.0046 -0.0007 -0.0464 + 2 C1 1s -0.0032 -0.0078 -0.0082 0.0683 0.6281 0.0552 -0.0013 -0.2890 -0.0486 0.2695 + 3 C1 1s -0.0055 0.0145 0.0157 -0.0884 0.0114 0.2788 0.0050 -0.0124 0.0242 -0.3150 + 4 C1 2px 0.0000 -0.0001 0.0003 -0.0001 -0.0046 -0.0093 0.3086 0.0264 -0.6847 -0.0317 + 5 C1 2px 0.0000 0.0001 -0.0004 -0.0001 0.0004 0.0026 -0.0698 0.0013 -0.0206 -0.0880 + 6 C1 2pz 0.0013 0.0000 0.0035 -0.0412 -0.3803 -0.0204 -0.0203 -0.5544 -0.0599 0.3865 + 7 C1 2pz 0.0015 -0.0035 -0.0051 0.0295 0.0932 -0.0696 0.0038 0.0794 -0.0137 1.2077 + 8 C1 3d0 -0.0001 0.0016 -0.0018 0.0063 0.0352 0.0014 0.0008 0.0100 0.0008 -0.0224 + 9 C1 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0009 0.0004 -0.0309 0.0071 0.0296 0.0027 + 10 C1 3d2+ 0.0000 0.0002 -0.0001 0.0007 0.0014 -0.0013 -0.0001 0.0131 0.0021 -0.0060 + 11 C2 1s 0.0005 0.9949 0.1112 -0.0435 -0.0607 0.0082 -0.0009 -0.0209 -0.0008 0.0018 + 12 C2 1s 0.0023 0.0114 0.0058 0.4649 0.4705 -0.3198 0.0031 0.2133 0.0203 -0.1147 + 13 C2 1s 0.0046 -0.0119 -0.0149 -0.1472 -0.3941 -0.0593 -0.0070 -0.1615 -0.0558 1.5970 + 14 C2 2px 0.0000 0.0001 0.0001 0.0004 -0.0031 -0.0138 0.5695 -0.0236 -0.3075 -0.0747 + 15 C2 2px 0.0000 -0.0001 0.0001 -0.0003 0.0016 0.0044 -0.1771 0.0012 0.1004 0.0381 + 16 C2 2pz -0.0013 0.0012 -0.0007 -0.3626 0.5387 0.3908 0.0216 0.2666 0.0204 -0.1056 + 17 C2 2pz 0.0061 -0.0055 -0.0038 0.2018 -0.2927 -0.3618 -0.0148 -0.1420 -0.0241 0.6765 + 18 C2 3d0 0.0024 0.0054 -0.0018 0.0387 0.0071 -0.0085 -0.0002 0.0056 -0.0003 0.0174 + 19 C2 3d1+ 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0006 -0.0366 0.0071 -0.0882 -0.0052 + 20 C2 3d2+ 0.0000 0.0000 -0.0001 -0.0024 0.0010 0.0012 0.0004 -0.0003 -0.0009 0.0098 + 21 H3 1s 0.0002 -0.0001 -0.0004 0.0061 0.0939 0.0324 -0.0384 -0.5908 0.0115 -0.2141 + 22 H3 1s -0.0003 0.0004 -0.0004 -0.0051 -0.0387 -0.0026 0.0123 0.1439 -0.0063 -1.4138 + 23 H3 2px 0.0000 0.0000 0.0001 0.0001 0.0016 0.0003 0.0039 -0.0043 -0.0138 0.0031 + 24 H3 2py -0.0001 0.0001 -0.0006 -0.0004 -0.0075 -0.0025 0.0029 0.0269 -0.0015 0.0064 + 25 H3 2pz 0.0000 -0.0002 0.0001 0.0002 -0.0126 -0.0016 0.0022 0.0142 -0.0027 -0.0107 + 26 O4 1s -1.0016 -0.0020 0.0004 -0.0205 0.0005 0.0042 0.0001 -0.0023 -0.0004 -0.0045 + 27 O4 1s -0.0074 -0.0010 0.0021 0.7818 -0.1813 0.4390 0.0086 -0.0223 -0.0031 0.0289 + 28 O4 1s 0.0072 -0.0033 -0.0018 -0.1445 0.0817 0.1214 0.0047 0.0446 0.0059 0.0786 + 29 O4 2px 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0145 0.6830 -0.0564 0.5612 0.0413 + 30 O4 2px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0011 -0.0518 0.0038 0.0459 0.0074 + 31 O4 2pz -0.0043 0.0015 0.0007 0.2883 -0.0144 -0.8035 -0.0218 -0.0604 -0.0016 0.0205 + 32 O4 2pz 0.0024 -0.0016 -0.0005 -0.1192 0.0660 0.1100 0.0044 0.0389 0.0060 -0.0690 + 33 O4 3d0 -0.0009 0.0016 0.0000 0.0286 0.0010 -0.0322 -0.0008 -0.0008 0.0002 0.0000 + 34 O4 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0322 -0.0018 0.0074 -0.0016 + 35 O4 3d2+ -0.0001 0.0000 0.0000 -0.0002 -0.0006 0.0006 0.0000 -0.0001 0.0001 0.0001 + + Orbital 11 12 13 + Energy 0.3599 0.3694 0.5093 + Occ. No. 0.0000 0.0000 0.0000 + + 1 C1 1s -0.1470 0.0744 -0.0469 + 2 C1 1s -0.5911 0.2758 0.0857 + 3 C1 1s 5.4218 -3.3832 5.8359 + 4 C1 2px 0.0705 0.1603 0.1156 + 5 C1 2px 0.5458 1.1078 0.0556 + 6 C1 2pz 0.3683 -0.1398 0.1837 + 7 C1 2pz -2.5278 1.4113 -4.5501 + 8 C1 3d0 0.0118 -0.0178 0.0649 + 9 C1 3d1+ 0.0216 0.0478 0.0038 + 10 C1 3d2+ 0.0064 0.0035 0.0040 + 11 C2 1s -0.0281 0.0095 -0.0840 + 12 C2 1s -0.2898 0.1098 -0.5109 + 13 C2 1s -3.2179 2.3105 -8.2094 + 14 C2 2px -0.2591 -0.6022 0.1007 + 15 C2 2px -0.4802 -0.9608 -0.2736 + 16 C2 2pz -0.2700 0.1163 -0.2587 + 17 C2 2pz -3.1377 1.7564 -1.0720 + 18 C2 3d0 0.0357 0.0012 -0.1090 + 19 C2 3d1+ -0.0097 -0.0202 0.0163 + 20 C2 3d2+ -0.0056 0.0013 -0.0115 + 21 H3 1s -0.2616 -0.1002 -0.3829 + 22 H3 1s 0.5827 0.1201 1.4163 + 23 H3 2px 0.0200 0.0431 0.0005 + 24 H3 2py -0.0103 0.0045 -0.0059 + 25 H3 2pz -0.0114 -0.0023 -0.0756 + 26 O4 1s 0.0633 -0.0302 -0.0318 + 27 O4 1s -0.0921 0.0335 0.1162 + 28 O4 1s -1.7322 0.7635 1.3746 + 29 O4 2px 0.1623 0.3548 0.0263 + 30 O4 2px 0.1764 0.3678 0.0504 + 31 O4 2pz -0.0328 0.0025 0.0305 + 32 O4 2pz -0.1672 0.0219 0.5427 + 33 O4 3d0 -0.0267 0.0091 0.0350 + 34 O4 3d1+ -0.0065 -0.0157 0.0044 + 35 O4 3d2+ -0.0004 0.0000 -0.0003 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 2 3 4 + Energy -0.6965 -0.4443 0.0788 0.3807 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C1 2py 0.3077 0.5113 0.3984 -0.3213 + 2 C1 2py -0.0721 0.0319 0.3023 -1.4525 + 3 C1 3d2- -0.0016 -0.0066 0.0025 0.0119 + 4 C1 3d1- -0.0272 0.0189 -0.0674 -0.0715 + 5 C2 2py 0.5725 0.0084 0.4349 0.2898 + 6 C2 2py -0.1608 -0.0700 -0.0894 1.4124 + 7 C2 3d2- -0.0001 -0.0005 0.0019 -0.0054 + 8 C2 3d1- -0.0471 0.0702 0.0353 -0.0084 + 9 H3 1s 0.1630 0.6064 -0.5254 -0.6942 + 10 H3 1s -0.0466 -0.0604 -0.7651 2.0936 + 11 H3 2px 0.0024 0.0036 0.0014 -0.0021 + 12 H3 2py -0.0068 -0.0068 -0.0059 -0.0034 + 13 H3 2pz -0.0111 -0.0213 -0.0090 -0.0259 + 14 O4 2py 0.6359 -0.4321 -0.3872 -0.3451 + 15 O4 2py -0.0446 -0.0057 -0.1126 -0.4428 + 16 O4 3d2- 0.0000 0.0000 0.0000 -0.0002 + 17 O4 3d1- 0.0334 -0.0119 0.0010 0.0019 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H3 O4 + 1s 3.3098 2.6609 0.8239 3.6570 + 2px 1.3408 0.8267 0.0027 1.6493 + 2pz 1.0278 0.9863 0.0085 1.4461 + 2py 1.0457 0.6806 0.0082 1.3386 + 3d2+ 0.0022 0.0000 0.0000 0.0000 + 3d1+ 0.0246 0.1369 0.0000 0.0098 + 3d0 0.0094 0.0216 0.0000 0.0135 + 3d1- 0.0194 0.0939 0.0000 0.0119 + 3d2- 0.0006 0.0000 0.0000 0.0000 + Total 6.7802 5.4069 0.8433 8.1262 + + N-E -0.7802 0.5931 0.1567 -0.1262 + + Total electronic charge= 22.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.4186 Y= 0.0000 Z= 2.0038 Total= 2.0471 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0096 0.0000 0.0009 + XX= -17.8196 XY= 0.0000 XZ= -0.9524 YY= -15.1020 + YZ= 0.0000 ZZ= -14.8888 + In traceless form (Debye*Ang) + XX= -2.8241 XY= 0.0000 XZ= -1.4285 YY= 1.2521 + YZ= 0.0000 ZZ= 1.5720 +--- Stop Module: scf at Fri Oct 7 14:31:59 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:00 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:32:00 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a' + Basis function(s) of irrep: x, z, xz, Ry + + Basis Label Type Center Phase + 1 C1 x 1 1 + 2 C1 z 1 1 + 3 C2 x 2 1 + 4 C2 z 2 1 + 5 H3 x 3 1 4 1 + 6 H3 y 3 1 4 -1 + 7 H3 z 3 1 4 1 + 8 O4 x 5 1 + 9 O4 z 5 1 + + Irreducible representation : a" + Basis function(s) of irrep: y, xy, Rz, yz, Rx, I + + Basis Label Type Center Phase + 10 C1 y 1 1 + 11 C2 y 2 1 + 12 H3 x 3 1 4 -1 + 13 H3 y 3 1 4 1 + 14 H3 z 3 1 4 -1 + 15 O4 y 5 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 7450188. entities were prescreened and 6651652. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a' + + C1 x 0.4161637E-01 + C1 z -0.1243082E+01 + C2 x 0.3808448E-03 + C2 z 0.4355346E+00 + H3 x -0.1987047E-01 + H3 y 0.6252443E-01 + H3 z 0.8902324E-01 + O4 x -0.2256278E-02 + O4 z 0.6295007E+00 + +--- Stop Module: alaska at Fri Oct 7 14:32:01 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:02 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:32:02 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 30 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.1E-04 + Convergence criterion on step/parameter<=: 0.1E-04 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + -Constrained optimization. + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in approximated cartesian normal mode coordinates. + + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.07692156 c001 + 0.19824814 c002 + -.03467779 c003 + 0.20174034 c004 & + + 0.05156471 c005 + 0.58443130 c006 + -.30216833 c007 + 0.00846994 c008 & + + 0.20434818 c009 +q002 = 0.72203152 c001 + 0.10450041 c002 + 0.22436458 c003 + 0.12041451 c004 & + + -.26626387 c005 + -.07202094 c006 + -.17711110 c007 + -.41386838 c008 & + + 0.12930729 c009 +q003 = 0.24379329 c001 + -.22469997 c002 + 0.10033817 c003 + -.28747938 c004 & + + -.12580298 c005 + 0.39058525 c006 + 0.41723292 c007 + -.09252549 c008 & + + -.32228649 c009 +q004 = -.00897922 c001 + 0.72057711 c002 + 0.00478106 c003 + 0.03557470 c004 & + + 0.00440819 c005 + -.02572059 c006 + -.03317934 c007 + -.00461821 c008 & + + -.68979313 c009 +q005 = -.45540801 c001 + -.00782518 c002 + 0.80306155 c003 + -.00213348 c004 & + + 0.01782921 c005 + -.00329743 c006 + 0.00194805 c007 + -.38331196 c008 & + + 0.00606256 c009 +q006 = -.42315492 c002 + 0.00125773 c003 + 0.81237436 c004 + 0.00487727 c006 & + + 0.00593140 c007 + -.40108224 c009 +q007 = -.07642723 c001 + 0.03057089 c002 + 0.30570892 c003 + 0.03057089 c004 & + + -.45856338 c005 + -.04585634 c007 + 0.68784507 c008 + 0.03057089 c009 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.07692 0.72203 0.24379 -0.00898 -0.45541 0.00042 -0.07643 0.00000 0.44721 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.19825 0.10450 -0.22470 0.72058 -0.00783 -0.42315 0.03057 0.44721 0.00000 0.00000 0.00000 0.00000 +C2 x -0.03468 0.22436 0.10034 0.00478 0.80306 0.00126 0.30571 0.00000 0.44721 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.20174 0.12041 -0.28748 0.03557 -0.00213 0.81237 0.03057 0.44721 0.00000 0.00000 0.00000 0.00000 +H3 x 0.05156 -0.26626 -0.12580 0.00441 0.01783 -0.00075 -0.45856 0.00000 0.44721 0.00000 0.00000 0.00000 +H3 y 0.58443 -0.07202 0.39059 -0.02572 -0.00330 0.00488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.30217 -0.17711 0.41723 -0.03318 0.00195 0.00593 -0.04586 0.44721 0.00000 0.00000 0.00000 0.00000 +O4 x 0.00847 -0.41387 -0.09253 -0.00462 -0.38331 -0.00019 0.68785 0.00000 0.44721 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.20435 0.12931 -0.32229 -0.68979 0.00606 -0.40108 0.03057 0.44721 0.00000 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.000000 / Angstrom 1.889726 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 1.889726 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.839308 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1500E+00 0.4000E-04 No + 0.4934E+00 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2502E+00 0.6000E-04 No + 0.1205E+01 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.017949 0.000000 2.139288 + C2 -0.004532 0.000000 0.037430 + H3 -0.368638 1.864733 3.740919 + O4 0.003866 0.000000 -2.099650 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.009498 0.000000 1.132062 + C2 -0.002398 0.000000 0.019807 + H3 -0.195075 0.986774 1.979609 + O4 0.002046 0.000000 -1.111087 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 H3 4 H3 5 O4 + 1 C1 0.000000 + 2 C2 2.101901 0.000000 + 3 H3 2.483029 4.162407 0.000000 + 4 H3 2.483029 4.162407 3.729466 0.000000 + 5 O4 4.238994 2.137096 6.142331 6.142331 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 H3 4 H3 5 O4 + 1 C1 0.000000 + 2 C2 1.112278 0.000000 + 3 H3 1.313962 2.202651 0.000000 + 4 H3 1.313962 2.202651 1.973548 0.000000 + 5 O4 2.243179 1.130903 3.250382 3.250382 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 H3 130.23 + 2 C2 1 C1 4 H3 130.23 + 3 H3 1 C1 4 H3 97.35 + 1 C1 2 C2 5 O4 179.86 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 H3 1 C1 2 C2 5 O4 130.23 179.86 -79.65 + 4 H3 1 C1 2 C2 5 O4 130.23 179.86 79.65 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.1876 + +--- Stop Module: slapaf at Fri Oct 7 14:32:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:32:02 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:03 2016 +--- Stop Module: seward at Fri Oct 7 14:32:04 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:04 2016 +--- Stop Module: scf at Fri Oct 7 14:32:05 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:06 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:07 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:08 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.05366361 c001 + 0.21448866 c002 + -.03043556 c003 + 0.22401898 c004 & + + 0.04584549 c005 + 0.55575812 c006 + -.33498670 c007 + -.00759182 c008 & + + 0.23146575 c009 +q002 = 0.61361854 c001 + 0.09764718 c002 + 0.35245211 c003 + 0.13873780 c004 & + + -.27472457 c005 + -.14166048 c006 + -.19933866 c007 + -.41662151 c008 & + + 0.16229235 c009 +q003 = 0.26847910 c001 + -.14672204 c002 + 0.18177752 c003 + -.26500714 c004 & + + -.15423533 c005 + 0.40947101 c006 + 0.37654742 c007 + -.14178596 c008 & + + -.34136566 c009 +q004 = -.57692539 c001 + 0.03054548 c002 + 0.74511642 c003 + 0.00439733 c004 & + + 0.07288016 c005 + -.01353632 c006 + 0.00154524 c007 + -.31395135 c008 & + + -.03803330 c009 +q005 = 0.01844437 c001 + 0.72105019 c002 + -.04521099 c003 + 0.08470790 c004 & + + 0.00434633 c005 + -.05573244 c006 + -.06547073 c007 + 0.01807397 c008 & + + -.67481663 c009 +q006 = 0.00321026 c001 + -.44877097 c002 + -.00218604 c003 + 0.80765537 c004 & + + -.00123936 c005 + 0.01045809 c006 + 0.01147344 c007 + 0.00145451 c008 & + + -.38183129 c009 +q007 = -.12376622 c001 + 0.02627747 c002 + 0.29079345 c003 + 0.02892373 c004 & + + -.43966365 c005 + -.04289069 c007 + 0.71230007 c008 + 0.03058018 c009 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.05366 0.61362 0.26848 -0.57693 0.01844 0.00321 -0.12377 0.00000 0.44721 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.21449 0.09765 -0.14672 0.03055 0.72105 -0.44877 0.02628 0.44721 0.00000 0.00000 0.00000 0.00000 +C2 x -0.03044 0.35245 0.18178 0.74512 -0.04521 -0.00219 0.29079 0.00000 0.44721 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.22402 0.13874 -0.26501 0.00440 0.08471 0.80766 0.02892 0.44721 0.00000 0.00000 0.00000 0.00000 +H3 x 0.04585 -0.27472 -0.15424 0.07288 0.00435 -0.00124 -0.43966 0.00000 0.44721 0.00000 0.00000 0.00000 +H3 y 0.55576 -0.14166 0.40947 -0.01354 -0.05573 0.01046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.33499 -0.19934 0.37655 0.00155 -0.06547 0.01147 -0.04289 0.44721 0.00000 0.00000 0.00000 0.00000 +O4 x -0.00759 -0.41662 -0.14179 -0.31395 0.01807 0.00145 0.71230 0.00000 0.44721 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.23147 0.16229 -0.34137 -0.03803 -0.67482 -0.38183 0.03058 0.44721 0.00000 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.112278 / Angstrom 2.101901 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.101901 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.502982 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1968E+00 0.4000E-04 No + 0.9870E-01 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2548E+00 0.6000E-04 No + 0.1990E+00 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.084287 0.000000 2.385321 + C2 -0.038533 0.000000 0.117895 + H3 -0.326040 1.740667 3.539891 + O4 0.019010 0.000000 -2.024094 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.044603 0.000000 1.262257 + C2 -0.020391 0.000000 0.062387 + H3 -0.172533 0.921121 1.873230 + O4 0.010060 0.000000 -1.071104 + +--- Stop Module: slapaf at Fri Oct 7 14:32:08 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:08 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:32:08 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:09 2016 +--- Stop Module: seward at Fri Oct 7 14:32:10 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:10 2016 +--- Stop Module: scf at Fri Oct 7 14:32:11 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:12 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:13 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:14 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.03073417 c001 + 0.20953502 c002 + -.02023246 c003 + 0.25478250 c004 & + + 0.03607905 c005 + 0.51154058 c006 + -.37521276 c007 + -.02119146 c008 & + + 0.28610800 c009 +q002 = 0.30566399 c001 + 0.02632802 c002 + 0.66313487 c003 + 0.11610196 c004 & + + -.24097304 c005 + -.14527046 c006 + -.13923549 c007 + -.48685277 c008 & + + 0.13604100 c009 +q003 = 0.10573727 c001 + 0.00553051 c002 + 0.24647475 c003 + -.25572406 c004 & + + -.10925510 c005 + 0.44720598 c006 + 0.34161060 c007 + -.13370182 c008 & + + -.43302765 c009 +q004 = -.09353181 c001 + 0.75944928 c002 + 0.02257018 c003 + 0.09896904 c004 & + + 0.03404452 c005 + -.13013649 c006 + -.14333442 c007 + 0.00287258 c008 & + + -.57174948 c009 +q005 = 0.80820357 c001 + 0.08337771 c002 + -.46475738 c003 + 0.02530779 c004 & + + -.22978875 c005 + 0.00102720 c006 + -.03069973 c007 + 0.11613131 c008 & + + -.04728603 c009 +q006 = -.00950552 c001 + -.41408479 c002 + -.00740489 c003 + 0.80326651 c004 & + + 0.00373000 c005 + 0.01711688 c006 + 0.01857478 c007 + 0.00945041 c008 & + + -.42633129 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.18003612 c001 + 0.01378622 c002 + 0.28727918 c003 + 0.02321600 c004 & + + -.41799259 c005 + -.03603899 c007 + 0.72874212 c008 + 0.03507577 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.03073 0.30566 0.10574 -0.09353 0.80820 -0.00951 0.44721 0.00000 -0.18004 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20954 0.02633 0.00553 0.75945 0.08338 -0.41408 0.00000 0.44721 0.01379 0.00000 0.00000 0.00000 +C2 x -0.02023 0.66313 0.24647 0.02257 -0.46476 -0.00740 0.44721 0.00000 0.28728 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.25478 0.11610 -0.25572 0.09897 0.02531 0.80327 0.00000 0.44721 0.02322 0.00000 0.00000 0.00000 +H3 x 0.03608 -0.24097 -0.10926 0.03404 -0.22979 0.00373 0.44721 0.00000 -0.41799 0.00000 0.00000 0.00000 +H3 y 0.51154 -0.14527 0.44721 -0.13014 0.00103 0.01712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.37521 -0.13924 0.34161 -0.14333 -0.03070 0.01857 0.00000 0.44721 -0.03604 0.00000 0.00000 0.00000 +O4 x -0.02119 -0.48685 -0.13370 0.00287 0.11613 0.00945 0.44721 0.00000 0.72874 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.28611 0.13604 -0.43303 -0.57175 -0.04729 -0.42633 0.00000 0.44721 0.03508 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200114 / Angstrom 2.267887 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267887 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199258 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.7241E-01 0.4000E-04 No + 0.3001E-01 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.8778E-01 0.6000E-04 No + 0.6872E-01 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.109166 0.000000 2.451849 + C2 -0.054085 0.000000 0.184827 + H3 -0.309034 1.716061 3.457361 + O4 0.025429 0.000000 -1.992494 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.057768 0.000000 1.297462 + C2 -0.028621 0.000000 0.097806 + H3 -0.163534 0.908101 1.829557 + O4 0.013456 0.000000 -1.054382 + +--- Stop Module: slapaf at Fri Oct 7 14:32:14 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:14 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:32:15 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:15 2016 +--- Stop Module: seward at Fri Oct 7 14:32:16 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:17 2016 +--- Stop Module: scf at Fri Oct 7 14:32:18 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:19 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:20 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:20 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.02778436 c001 + 0.19489504 c002 + -.01778310 c003 + 0.26898497 c004 & + + 0.03462337 c005 + 0.48647920 c006 + -.39287174 c007 + -.02367929 c008 & + + 0.32186347 c009 +q002 = 0.22089476 c001 + 0.01806124 c002 + 0.75336736 c003 + 0.06468612 c004 & + + -.23742817 c005 + -.06096172 c006 + -.06238472 c007 + -.49940577 c008 & + + 0.04202208 c009 +q003 = 0.03137386 c001 + 0.05346391 c002 + 0.11300611 c003 + -.24797482 c004 & + + -.05458272 c005 + 0.48701582 c006 + 0.33183150 c007 + -.03521453 c008 & + + -.46915209 c009 +q004 = -.08492681 c001 + 0.74805583 c002 + 0.00347493 c003 + 0.14623693 c004 & + + 0.03405744 c005 + -.14851216 c006 + -.16990070 c007 + 0.01333700 c008 & + + -.55449137 c009 +q005 = 0.83100379 c001 + 0.01815148 c002 + -.37461048 c003 + 0.12742917 c004 & + + -.26327879 c005 + 0.00152945 c006 + -.03069294 c007 + 0.07016428 c008 & + + -.08419476 c009 +q006 = -.11200136 c001 + -.44591051 c002 + 0.03240665 c003 + 0.78989270 c004 & + + 0.03727362 c005 + 0.01946911 c006 + 0.02713453 c007 + 0.00504747 c008 & + + -.39825125 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19780053 c001 + 0.00883975 c002 + 0.27920552 c003 + 0.02042942 c004 & + + -.40937129 c005 + -.03321459 c007 + 0.73733759 c008 + 0.03716002 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.02778 0.22089 0.03137 -0.08493 0.83100 -0.11200 0.44721 0.00000 -0.19780 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.19490 0.01806 0.05346 0.74806 0.01815 -0.44591 0.00000 0.44721 0.00884 0.00000 0.00000 0.00000 +C2 x -0.01778 0.75337 0.11301 0.00347 -0.37461 0.03241 0.44721 0.00000 0.27921 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26898 0.06469 -0.24797 0.14624 0.12743 0.78989 0.00000 0.44721 0.02043 0.00000 0.00000 0.00000 +H3 x 0.03462 -0.23743 -0.05458 0.03406 -0.26328 0.03727 0.44721 0.00000 -0.40937 0.00000 0.00000 0.00000 +H3 y 0.48648 -0.06096 0.48702 -0.14851 0.00153 0.01947 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39287 -0.06238 0.33183 -0.16990 -0.03069 0.02713 0.00000 0.44721 -0.03321 0.00000 0.00000 0.00000 +O4 x -0.02368 -0.49941 -0.03521 0.01334 0.07016 0.00505 0.44721 0.00000 0.73734 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.32186 0.04202 -0.46915 -0.55449 -0.08419 -0.39825 0.00000 0.44721 0.03716 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200010 / Angstrom 2.267691 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267691 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.195582 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2186E-01 0.4000E-04 No + 0.1421E-01 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3231E-01 0.6000E-04 No + 0.2618E-01 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.107149 0.000000 2.439913 + C2 -0.053366 0.000000 0.172880 + H3 -0.310598 1.745343 3.470928 + O4 0.025821 0.000000 -1.995744 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.056701 0.000000 1.291147 + C2 -0.028240 0.000000 0.091484 + H3 -0.164361 0.923596 1.836736 + O4 0.013664 0.000000 -1.056102 + +--- Stop Module: slapaf at Fri Oct 7 14:32:21 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:21 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:32:21 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:21 2016 +--- Stop Module: seward at Fri Oct 7 14:32:22 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:23 2016 +--- Stop Module: scf at Fri Oct 7 14:32:24 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:25 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:26 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:26 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.02917473 c001 + 0.20423390 c002 + -.01951112 c003 + 0.26677194 c004 & + + 0.03538146 c005 + 0.48943254 c006 + -.39147335 c007 + -.02207707 c008 & + + 0.31194087 c009 +q002 = 0.24555026 c001 + 0.02074233 c002 + 0.73674446 c003 + 0.07355688 c004 & + + -.24190385 c005 + -.07429305 c006 + -.07529753 c007 + -.49848701 c008 & + + 0.05629585 c009 +q003 = 0.04235337 c001 + 0.03340646 c002 + 0.13539348 c003 + -.25111079 c004 & + + -.06338069 c005 + 0.48419614 c006 + 0.33726235 c007 + -.05098548 c008 & + + -.45682037 c009 +q004 = -.08786936 c001 + 0.75234031 c002 + 0.00826200 c003 + 0.12615147 c004 & + + 0.03362381 c005 + -.14201239 c006 + -.15725626 c007 + 0.01235974 c008 & + + -.56397926 c009 +q005 = 0.83058255 c001 + 0.06047747 c002 + -.39943485 c003 + 0.05675218 c004 & + + -.25690770 c005 + -.03214955 c007 + 0.08266770 c008 + -.05293054 c009 +q006 = -.03960192 c001 + -.43241591 c002 + 0.00109351 c003 + 0.80050579 c004 & + + 0.01400296 c005 + 0.01796731 c006 + 0.02125125 c007 + 0.01050249 c008 & + + -.41059237 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19468791 c001 + 0.00923561 c002 + 0.28085205 c003 + 0.02051733 c004 & + + -.41095663 c005 + -.03344041 c007 + 0.73574912 c008 + 0.03712788 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.02917 0.24555 0.04235 -0.08787 0.83058 -0.03960 0.44721 0.00000 -0.19469 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20423 0.02074 0.03341 0.75234 0.06048 -0.43242 0.00000 0.44721 0.00924 0.00000 0.00000 0.00000 +C2 x -0.01951 0.73674 0.13539 0.00826 -0.39943 0.00109 0.44721 0.00000 0.28085 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26677 0.07356 -0.25111 0.12615 0.05675 0.80051 0.00000 0.44721 0.02052 0.00000 0.00000 0.00000 +H3 x 0.03538 -0.24190 -0.06338 0.03362 -0.25691 0.01400 0.44721 0.00000 -0.41096 0.00000 0.00000 0.00000 +H3 y 0.48943 -0.07429 0.48420 -0.14201 0.00030 0.01797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39147 -0.07530 0.33726 -0.15726 -0.03215 0.02125 0.00000 0.44721 -0.03344 0.00000 0.00000 0.00000 +O4 x -0.02208 -0.49849 -0.05099 0.01236 0.08267 0.01050 0.44721 0.00000 0.73575 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31194 0.05630 -0.45682 -0.56398 -0.05293 -0.41059 0.00000 0.44721 0.03713 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200000 / Angstrom 2.267672 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267672 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199327 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.9080E-02 0.4000E-04 No + 0.4502E-02 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1242E-01 0.6000E-04 No + 0.1042E-01 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.113362 0.000000 2.443927 + C2 -0.056597 0.000000 0.176964 + H3 -0.307145 1.755644 3.464911 + O4 0.028358 0.000000 -1.991809 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.059989 0.000000 1.293270 + C2 -0.029950 0.000000 0.093645 + H3 -0.162534 0.929047 1.833552 + O4 0.015007 0.000000 -1.054020 + +--- Stop Module: slapaf at Fri Oct 7 14:32:26 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:27 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:32:27 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:27 2016 +--- Stop Module: seward at Fri Oct 7 14:32:28 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:28 2016 +--- Stop Module: scf at Fri Oct 7 14:32:30 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:30 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:31 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:32 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.02883089 c001 + 0.20597088 c002 + -.01997147 c003 + 0.26828481 c004 & + + 0.03514438 c005 + 0.48617449 c006 + -.39392881 c007 + -.02148639 c008 & + + 0.31360193 c009 +q002 = 0.24490217 c001 + 0.02170792 c002 + 0.73943687 c003 + 0.07102621 c004 & + + -.24299784 c005 + -.06756741 c006 + -.07028321 c007 + -.49834335 c008 & + + 0.04783228 c009 +q003 = 0.03835634 c001 + 0.03121851 c002 + 0.12444284 c003 + -.25022742 c004 & + + -.05947256 c005 + 0.48866402 c006 + 0.33659480 c007 + -.04385405 c008 & + + -.45418069 c009 +q004 = -.08709949 c001 + 0.75269815 c002 + 0.00730590 c003 + 0.12350210 c004 & + + 0.03275737 c005 + -.14130609 c006 + -.15522178 c007 + 0.01427884 c008 & + + -.56575668 c009 +q005 = 0.83094343 c001 + 0.06138254 c002 + -.39826434 c003 + 0.05231396 c004 & + + -.25785087 c005 + -.03160026 c007 + 0.08302265 c008 + -.05049599 c009 +q006 = -.03604642 c001 + -.43098109 c002 + -.00207754 c003 + 0.80123670 c004 & + + 0.01316656 c005 + 0.01757947 c006 + 0.02043971 c007 + 0.01179085 c008 & + + -.41113503 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19587713 c001 + 0.00794653 c002 + 0.28049254 c003 + 0.01987486 c004 & + + -.41042229 c005 + -.03277418 c007 + 0.73622917 c008 + 0.03772698 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.02883 0.24490 0.03836 -0.08710 0.83094 -0.03605 0.44721 0.00000 -0.19588 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20597 0.02171 0.03122 0.75270 0.06138 -0.43098 0.00000 0.44721 0.00795 0.00000 0.00000 0.00000 +C2 x -0.01997 0.73944 0.12444 0.00731 -0.39826 -0.00208 0.44721 0.00000 0.28049 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26828 0.07103 -0.25023 0.12350 0.05231 0.80124 0.00000 0.44721 0.01987 0.00000 0.00000 0.00000 +H3 x 0.03514 -0.24300 -0.05947 0.03276 -0.25785 0.01317 0.44721 0.00000 -0.41042 0.00000 0.00000 0.00000 +H3 y 0.48617 -0.06757 0.48866 -0.14131 0.00018 0.01758 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39393 -0.07028 0.33659 -0.15522 -0.03160 0.02044 0.00000 0.44721 -0.03277 0.00000 0.00000 0.00000 +O4 x -0.02149 -0.49834 -0.04385 0.01428 0.08302 0.01179 0.44721 0.00000 0.73623 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31360 0.04783 -0.45418 -0.56576 -0.05050 -0.41114 0.00000 0.44721 0.03773 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200001 / Angstrom 2.267673 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267673 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199610 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1508E-01 0.4000E-04 No + 0.4264E-02 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1815E-01 0.6000E-04 No + 0.1031E-01 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.130578 0.000000 2.449673 + C2 -0.063883 0.000000 0.182961 + H3 -0.298276 1.768345 3.456057 + O4 0.035123 0.000000 -1.985843 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.069099 0.000000 1.296311 + C2 -0.033805 0.000000 0.096819 + H3 -0.157841 0.935768 1.828866 + O4 0.018586 0.000000 -1.050863 + +--- Stop Module: slapaf at Fri Oct 7 14:32:32 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:32 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:32:33 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:33 2016 +--- Stop Module: seward at Fri Oct 7 14:32:34 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:35 2016 +--- Stop Module: scf at Fri Oct 7 14:32:35 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:36 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:37 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:38 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.02654527 c001 + 0.20805106 c002 + -.02026828 c003 + 0.27069960 c004 & + + 0.03359266 c005 + 0.48115994 c006 + -.39770767 c007 + -.02037177 c008 & + + 0.31666468 c009 +q002 = 0.24246641 c001 + 0.02320819 c002 + 0.74613126 c003 + 0.06332115 c004 & + + -.24502372 c005 + -.04778893 c006 + -.05549228 c007 + -.49855024 c008 & + + 0.02445523 c009 +q003 = 0.02679011 c001 + 0.02888190 c002 + 0.09279820 c003 + -.24986755 c004 & + + -.04817655 c005 + 0.49610777 c006 + 0.33624423 c007 + -.02323521 c008 & + + -.45150280 c009 +q004 = -.08210358 c001 + 0.75337974 c002 + 0.00329307 c003 + 0.12097074 c004 & + + 0.02962601 c005 + -.14065744 c006 + -.15330974 c007 + 0.01955850 c008 & + + -.56773100 c009 +q005 = 0.83259285 c001 + 0.05983191 c002 + -.39467905 c003 + 0.04151115 c004 & + + -.26016430 c005 + -.02916268 c007 + 0.08241480 c008 + -.04301771 c009 +q006 = -.02800731 c001 + -.42914129 c002 + -.00964377 c003 + 0.80223622 c004 & + + 0.01138655 c005 + 0.01714319 c006 + 0.01934132 c007 + 0.01487797 c008 & + + -.41177758 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19761434 c001 + 0.00434035 c002 + 0.27998291 c003 + 0.01839321 c004 & + + -.40965976 c005 + -.03099367 c007 + 0.73695094 c008 + 0.03925376 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.02655 0.24247 0.02679 -0.08210 0.83259 -0.02801 0.44721 0.00000 -0.19761 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20805 0.02321 0.02888 0.75338 0.05983 -0.42914 0.00000 0.44721 0.00434 0.00000 0.00000 0.00000 +C2 x -0.02027 0.74613 0.09280 0.00329 -0.39468 -0.00964 0.44721 0.00000 0.27998 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.27070 0.06332 -0.24987 0.12097 0.04151 0.80224 0.00000 0.44721 0.01839 0.00000 0.00000 0.00000 +H3 x 0.03359 -0.24502 -0.04818 0.02963 -0.26016 0.01139 0.44721 0.00000 -0.40966 0.00000 0.00000 0.00000 +H3 y 0.48116 -0.04779 0.49611 -0.14066 0.00000 0.01714 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39771 -0.05549 0.33624 -0.15331 -0.02916 0.01934 0.00000 0.44721 -0.03099 0.00000 0.00000 0.00000 +O4 x -0.02037 -0.49855 -0.02324 0.01956 0.08241 0.01488 0.44721 0.00000 0.73695 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31666 0.02446 -0.45150 -0.56773 -0.04302 -0.41178 0.00000 0.44721 0.03925 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200012 / Angstrom 2.267693 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267693 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199418 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1683E-01 0.4000E-04 No + 0.3976E-02 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2877E-01 0.6000E-04 No + 0.9298E-02 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.159350 0.000000 2.449630 + C2 -0.073142 0.000000 0.183514 + H3 -0.284664 1.770845 3.455297 + O4 0.045929 0.000000 -1.984834 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.084324 0.000000 1.296288 + C2 -0.038705 0.000000 0.097111 + H3 -0.150638 0.937091 1.828465 + O4 0.024304 0.000000 -1.050329 + +--- Stop Module: slapaf at Fri Oct 7 14:32:38 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:39 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:32:39 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:39 2016 +--- Stop Module: seward at Fri Oct 7 14:32:40 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:41 2016 +--- Stop Module: scf at Fri Oct 7 14:32:42 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:43 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:43 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:44 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.02105263 c001 + 0.20872380 c002 + -.01950932 c003 + 0.27170237 c004 & + + 0.02981929 c005 + 0.47940959 c006 + -.39925239 c007 + -.01907662 c008 & + + 0.31807862 c009 +q002 = 0.24126192 c001 + 0.02415686 c002 + 0.75175656 c003 + 0.05089481 c004 & + + -.24723295 c005 + -.01624688 c006 + -.03175604 c007 + -.49855258 c008 & + + -.01153959 c009 +q003 = 0.00887143 c001 + 0.02771180 c002 + 0.04271167 c003 + -.25236009 c004 & + + -.03042715 c005 + 0.49979501 c006 + 0.33797131 c007 + 0.00927120 c008 & + + -.45129432 c009 +q004 = -.07010135 c001 + 0.75422688 c002 + -.00406407 c003 + 0.12143756 c004 & + + 0.02316895 c005 + -.14075581 c006 + -.15380871 c007 + 0.02782754 c008 & + + -.56804701 c009 +q005 = 0.83496054 c001 + 0.05540409 c002 + -.39204659 c003 + 0.01923263 c004 & + + -.26198123 c005 + -.02381752 c007 + 0.08104851 c008 + -.02700168 c009 +q006 = -.01072939 c001 + -.42796275 c002 + -.02335919 c003 + 0.80281652 c004 & + + 0.00718267 c005 + 0.01718190 c006 + 0.01866378 c007 + 0.01972325 c008 & + + -.41218134 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19769256 c001 + -.00172250 c002 + 0.27999013 c003 + 0.01644952 c004 & + + -.40968074 c005 + -.02813794 c007 + 0.73706391 c008 + 0.04154886 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.02105 0.24126 0.00887 -0.07010 0.83496 -0.01073 0.44721 0.00000 -0.19769 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20872 0.02416 0.02771 0.75423 0.05540 -0.42796 0.00000 0.44721 -0.00172 0.00000 0.00000 0.00000 +C2 x -0.01951 0.75176 0.04271 -0.00406 -0.39205 -0.02336 0.44721 0.00000 0.27999 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.27170 0.05089 -0.25236 0.12144 0.01923 0.80282 0.00000 0.44721 0.01645 0.00000 0.00000 0.00000 +H3 x 0.02982 -0.24723 -0.03043 0.02317 -0.26198 0.00718 0.44721 0.00000 -0.40968 0.00000 0.00000 0.00000 +H3 y 0.47941 -0.01625 0.49980 -0.14076 -0.00012 0.01718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39925 -0.03176 0.33797 -0.15381 -0.02382 0.01866 0.00000 0.44721 -0.02814 0.00000 0.00000 0.00000 +O4 x -0.01908 -0.49855 0.00927 0.02783 0.08105 0.01972 0.44721 0.00000 0.73706 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31808 -0.01154 -0.45129 -0.56805 -0.02700 -0.41218 0.00000 0.44721 0.04155 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200044 / Angstrom 2.267755 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267755 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199013 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + 8 -151.72221174 -0.00020027 0.008065-0.006827 dEdx005 -0.043672 lnm005 -151.72239245 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2846E-01 0.4000E-04 No + 0.3293E-02 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.4572E-01 0.6000E-04 No + 0.6827E-02 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.203491 0.000000 2.437709 + C2 -0.081797 0.000000 0.173027 + H3 -0.265539 1.758670 3.470598 + O4 0.060474 0.000000 -1.993026 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.107683 0.000000 1.289980 + C2 -0.043285 0.000000 0.091562 + H3 -0.140517 0.930648 1.836561 + O4 0.032002 0.000000 -1.054664 + +--- Stop Module: slapaf at Fri Oct 7 14:32:44 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:45 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:32:45 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:45 2016 +--- Stop Module: seward at Fri Oct 7 14:32:46 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:47 2016 +--- Stop Module: scf at Fri Oct 7 14:32:48 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:49 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:50 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:50 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.01225727 c001 + 0.20771723 c002 + -.01725558 c003 + 0.26944642 c004 & + + 0.02348975 c005 + 0.48468303 c006 + -.39593188 c007 + -.01746665 c008 & + + 0.31470011 c009 +q002 = 0.24649667 c001 + 0.02213970 c002 + 0.74964555 c003 + 0.03571864 c004 & + + -.24942977 c005 + 0.02082622 c006 + -.00196016 c007 + -.49728269 c008 & + + -.05393802 c009 +q003 = -.01284431 c001 + 0.02655540 c002 + -.01676803 c003 + -.25915103 c004 & + + -.00919357 c005 + 0.49436973 c006 + 0.34285558 c007 + 0.04799947 c008 & + + -.45311552 c009 +q004 = -.04936899 c001 + 0.75544977 c002 + -.01255582 c003 + 0.12402849 c004 & + + 0.01198673 c005 + -.14117341 c006 + -.15659274 c007 + 0.03795134 c008 & + + -.56629279 c009 +q005 = 0.83560345 c001 + 0.04998107 c002 + -.39515876 c003 + -.02046723 c004 & + + -.26051582 c005 + -.01528023 c007 + 0.08058694 c008 + 0.00104663 c009 +q006 = 0.02148432 c001 + -.42700714 c002 + -.04626508 c003 + 0.80184125 c004 & + + 0.01781048 c006 + 0.01878525 c007 + 0.02635316 c008 + -.41240461 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19440209 c001 + -.01098325 c002 + 0.28107663 c003 + 0.01456686 c004 & + + -.41126112 c005 + -.02401041 c007 + 0.73584771 c008 + 0.04443721 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.01226 0.24650 -0.01284 -0.04937 0.83560 0.02148 0.44721 0.00000 -0.19440 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20772 0.02214 0.02656 0.75545 0.04998 -0.42701 0.00000 0.44721 -0.01098 0.00000 0.00000 0.00000 +C2 x -0.01726 0.74965 -0.01677 -0.01256 -0.39516 -0.04627 0.44721 0.00000 0.28108 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26945 0.03572 -0.25915 0.12403 -0.02047 0.80184 0.00000 0.44721 0.01457 0.00000 0.00000 0.00000 +H3 x 0.02349 -0.24943 -0.00919 0.01199 -0.26052 -0.00079 0.44721 0.00000 -0.41126 0.00000 0.00000 0.00000 +H3 y 0.48468 0.02083 0.49437 -0.14117 -0.00023 0.01781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39593 -0.00196 0.34286 -0.15659 -0.01528 0.01879 0.00000 0.44721 -0.02401 0.00000 0.00000 0.00000 +O4 x -0.01747 -0.49728 0.04800 0.03795 0.08059 0.02635 0.44721 0.00000 0.73585 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31470 -0.05394 -0.45312 -0.56629 0.00105 -0.41240 0.00000 0.44721 0.04444 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200147 / Angstrom 2.267949 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267949 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.198901 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + 8 -151.72221174 -0.00020027 0.008065-0.006827 dEdx005 -0.043672 lnm005 -151.72239245 RS-RFO BFGS 0 + 9 -151.72244022 -0.00022848 0.002857 0.001991 dEdx002 -0.002741 lnm001 -151.72244516 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1956E-02 0.4000E-04 No + 0.1166E-02 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2784E-02 0.6000E-04 No + 0.1991E-02 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.204646 0.000000 2.436917 + C2 -0.079029 0.000000 0.172724 + H3 -0.265646 1.756978 3.471431 + O4 0.059075 0.000000 -1.993599 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.108294 0.000000 1.289561 + C2 -0.041820 0.000000 0.091402 + H3 -0.140574 0.929752 1.837002 + O4 0.031261 0.000000 -1.054967 + +--- Stop Module: slapaf at Fri Oct 7 14:32:50 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:50 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:32:51 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:51 2016 +--- Stop Module: seward at Fri Oct 7 14:32:52 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:52 2016 +--- Stop Module: scf at Fri Oct 7 14:32:53 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:32:54 2016 +--- Stop Module: alaska at Fri Oct 7 14:32:55 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:32:56 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.01213487 c001 + 0.20741991 c002 + -.01680214 c003 + 0.26924392 c004 & + + 0.02334644 c005 + 0.48518110 c006 + -.39557065 c007 + -.01775586 c008 & + + 0.31447746 c009 +q002 = 0.24678526 c001 + 0.01982734 c002 + 0.74981078 c003 + 0.03809753 c004 & + + -.24928237 c005 + 0.01494259 c006 + -.00544758 c007 + -.49803130 c008 & + + -.04702970 c009 +q003 = -.00972563 c001 + 0.02723661 c002 + -.00778962 c003 + -.25890196 c004 & + + -.01228188 c005 + 0.49405637 c006 + 0.34303103 c007 + 0.04207900 c008 & + + -.45439672 c009 +q004 = -.04763852 c001 + 0.75543795 c002 + -.01110295 c003 + 0.12476738 c004 & + + 0.01103764 c005 + -.14129590 c006 + -.15703036 c007 + 0.03666619 c008 & + + -.56614460 c009 +q005 = 0.83567166 c001 + 0.04967260 c002 + -.39512180 c003 + -.02175518 c004 & + + -.26044875 c005 + -.01519772 c007 + 0.08034763 c008 + 0.00247802 c009 +q006 = 0.02296593 c001 + -.42727298 c002 + -.04680721 c003 + 0.80172097 c004 & + + 0.01788201 c006 + 0.01889618 c007 + 0.02579253 c008 + -.41224035 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19419372 c001 + -.01122329 c002 + 0.28107896 c003 + 0.01514468 c004 & + + -.41134665 c005 + -.02402766 c007 + 0.73580806 c008 + 0.04413393 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.01213 0.24679 -0.00973 -0.04764 0.83567 0.02297 0.44721 0.00000 -0.19419 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20742 0.01983 0.02724 0.75544 0.04967 -0.42727 0.00000 0.44721 -0.01122 0.00000 0.00000 0.00000 +C2 x -0.01680 0.74981 -0.00779 -0.01110 -0.39512 -0.04681 0.44721 0.00000 0.28108 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26924 0.03810 -0.25890 0.12477 -0.02176 0.80172 0.00000 0.44721 0.01514 0.00000 0.00000 0.00000 +H3 x 0.02335 -0.24928 -0.01228 0.01104 -0.26045 -0.00098 0.44721 0.00000 -0.41135 0.00000 0.00000 0.00000 +H3 y 0.48518 0.01494 0.49406 -0.14130 -0.00016 0.01788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39557 -0.00545 0.34303 -0.15703 -0.01520 0.01890 0.00000 0.44721 -0.02403 0.00000 0.00000 0.00000 +O4 x -0.01776 -0.49803 0.04208 0.03667 0.08035 0.02579 0.44721 0.00000 0.73581 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31448 -0.04703 -0.45440 -0.56614 0.00248 -0.41224 0.00000 0.44721 0.04413 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200002 / Angstrom 2.267675 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267675 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199171 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + 8 -151.72221174 -0.00020027 0.008065-0.006827 dEdx005 -0.043672 lnm005 -151.72239245 RS-RFO BFGS 0 + 9 -151.72244022 -0.00022848 0.002857 0.001991 dEdx002 -0.002741 lnm001 -151.72244516 RS-RFO BFGS 0 + 10 -151.72239339 0.00004682 0.001967 0.001422 dEdx002 0.006664 lnm002 -151.72240068 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.3464E-02 0.4000E-04 No + 0.8031E-03 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.6429E-02 0.6000E-04 No + 0.1422E-02 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.205962 0.000000 2.437480 + C2 -0.072677 0.000000 0.173716 + H3 -0.266344 1.757593 3.470539 + O4 0.055437 0.000000 -1.993370 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.108990 0.000000 1.289859 + C2 -0.038459 0.000000 0.091926 + H3 -0.140943 0.930078 1.836530 + O4 0.029336 0.000000 -1.054846 + +--- Stop Module: slapaf at Fri Oct 7 14:32:56 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:32:56 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:32:56 2016 +*** +--- Start Module: seward at Fri Oct 7 14:32:57 2016 +--- Stop Module: seward at Fri Oct 7 14:32:58 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:32:58 2016 +--- Stop Module: scf at Fri Oct 7 14:32:59 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:33:00 2016 +--- Stop Module: alaska at Fri Oct 7 14:33:01 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:33:02 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.01215794 c001 + 0.20748104 c002 + -.01588588 c003 + 0.26946681 c004 & + + 0.02326863 c005 + 0.48483296 c006 + -.39582356 c007 + -.01849343 c008 & + + 0.31469928 c009 +q002 = 0.24673239 c001 + 0.01468913 c002 + 0.75010271 c003 + 0.04386165 c004 & + + -.24882658 c005 + -.01413736 c007 + -.49918193 c008 + -.03027606 c009 +q003 = -.00206507 c001 + 0.02792154 c002 + 0.01397602 c003 + -.25744732 c004 & + + -.01975152 c005 + 0.49461606 c006 + 0.34245010 c007 + 0.02759210 c008 & + + -.45537442 c009 +q004 = -.04445916 c001 + 0.75561923 c002 + -.00753766 c003 + 0.12495465 c004 & + + 0.00923324 c005 + -.14132403 c006 + -.15709235 c007 + 0.03353033 c008 & + + -.56638919 c009 +q005 = 0.83581132 c001 + 0.04919434 c002 + -.39455701 c003 + -.02344425 c004 & + + -.26064972 c005 + -.01528758 c007 + 0.08004513 c008 + 0.00482507 c009 +q006 = 0.02529084 c001 + -.42713398 c002 + -.04734894 c003 + 0.80171674 c004 & + + -.00115688 c005 + 0.01785791 c006 + 0.01885180 c007 + 0.02437187 c008 & + + -.41228635 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19435595 c001 + -.01150210 c002 + 0.28093464 c003 + 0.01648168 c004 & + + -.41125285 c005 + -.02417979 c007 + 0.73592702 c008 + 0.04338002 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.01216 0.24673 -0.00207 -0.04446 0.83581 0.02529 0.44721 0.00000 -0.19436 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20748 0.01469 0.02792 0.75562 0.04919 -0.42713 0.00000 0.44721 -0.01150 0.00000 0.00000 0.00000 +C2 x -0.01589 0.75010 0.01398 -0.00754 -0.39456 -0.04735 0.44721 0.00000 0.28093 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26947 0.04386 -0.25745 0.12495 -0.02344 0.80172 0.00000 0.44721 0.01648 0.00000 0.00000 0.00000 +H3 x 0.02327 -0.24883 -0.01975 0.00923 -0.26065 -0.00116 0.44721 0.00000 -0.41125 0.00000 0.00000 0.00000 +H3 y 0.48483 0.00076 0.49462 -0.14132 -0.00001 0.01786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39582 -0.01414 0.34245 -0.15709 -0.01529 0.01885 0.00000 0.44721 -0.02418 0.00000 0.00000 0.00000 +O4 x -0.01849 -0.49918 0.02759 0.03353 0.08005 0.02437 0.44721 0.00000 0.73593 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31470 -0.03028 -0.45537 -0.56639 0.00483 -0.41229 0.00000 0.44721 0.04338 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200007 / Angstrom 2.267684 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267684 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199146 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + 8 -151.72221174 -0.00020027 0.008065-0.006827 dEdx005 -0.043672 lnm005 -151.72239245 RS-RFO BFGS 0 + 9 -151.72244022 -0.00022848 0.002857 0.001991 dEdx002 -0.002741 lnm001 -151.72244516 RS-RFO BFGS 0 + 10 -151.72239339 0.00004682 0.001967 0.001422 dEdx002 0.006664 lnm002 -151.72240068 RS-RFO BFGS 0 + 11 -151.72240275 -0.00000936 0.000286-0.000252 dEdx004 0.000474 lnm002 -151.72240281 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.3093E-03 0.4000E-04 No + 0.1168E-03 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3626E-03 0.6000E-04 No + 0.2517E-03 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.205732 0.000000 2.437506 + C2 -0.072377 0.000000 0.173759 + H3 -0.266492 1.757910 3.470442 + O4 0.055203 0.000000 -1.993245 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.108869 0.000000 1.289873 + C2 -0.038300 0.000000 0.091949 + H3 -0.141022 0.930246 1.836479 + O4 0.029212 0.000000 -1.054780 + +--- Stop Module: slapaf at Fri Oct 7 14:33:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:33:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:33:02 2016 +*** +--- Start Module: seward at Fri Oct 7 14:33:03 2016 +--- Stop Module: seward at Fri Oct 7 14:33:04 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:33:04 2016 +--- Stop Module: scf at Fri Oct 7 14:33:05 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:33:06 2016 +--- Stop Module: alaska at Fri Oct 7 14:33:07 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:33:08 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.01221344 c001 + 0.20754862 c002 + -.01586276 c003 + 0.26948808 c004 & + + 0.02330328 c005 + 0.48478531 c006 + -.39586001 c007 + -.01853037 c008 & + + 0.31468332 c009 +q002 = 0.24686597 c001 + 0.01451445 c002 + 0.75002728 c003 + 0.04417080 c004 & + + -.24883434 c005 + -.01465731 c007 + -.49922458 c008 + -.02937064 c009 +q003 = -.00162824 c001 + 0.02780623 c002 + 0.01518220 c003 + -.25737392 c004 & + + -.02017146 c005 + 0.49467914 c006 + 0.34242947 c007 + 0.02678897 c008 & + + -.45529125 c009 +q004 = -.04446434 c001 + 0.75566024 c002 + -.00734152 c003 + 0.12478853 c004 & + + 0.00922700 c005 + -.14127090 c006 + -.15699103 c007 + 0.03335187 c008 & + + -.56646671 c009 +q005 = 0.83577207 c001 + 0.04920524 c002 + -.39467350 c003 + -.02328025 c004 & + + -.26061517 c005 + -.01533845 c007 + 0.08013177 c008 + 0.00475192 c009 +q006 = 0.02518200 c001 + -.42704211 c002 + -.04723084 c003 + 0.80174553 c004 & + + -.00111599 c005 + 0.01784045 c006 + 0.01882590 c007 + 0.02428081 c008 & + + -.41235521 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19436875 c001 + -.01145441 c002 + 0.28093616 c003 + 0.01654531 c004 & + + -.41124797 c005 + -.02421175 c007 + 0.73592852 c008 + 0.04333260 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.01221 0.24687 -0.00163 -0.04446 0.83577 0.02518 0.44721 0.00000 -0.19437 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20755 0.01451 0.02781 0.75566 0.04921 -0.42704 0.00000 0.44721 -0.01145 0.00000 0.00000 0.00000 +C2 x -0.01586 0.75003 0.01518 -0.00734 -0.39467 -0.04723 0.44721 0.00000 0.28094 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26949 0.04417 -0.25737 0.12479 -0.02328 0.80175 0.00000 0.44721 0.01655 0.00000 0.00000 0.00000 +H3 x 0.02330 -0.24883 -0.02017 0.00923 -0.26062 -0.00112 0.44721 0.00000 -0.41125 0.00000 0.00000 0.00000 +H3 y 0.48479 -0.00002 0.49468 -0.14127 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39586 -0.01466 0.34243 -0.15699 -0.01534 0.01883 0.00000 0.44721 -0.02421 0.00000 0.00000 0.00000 +O4 x -0.01853 -0.49922 0.02679 0.03335 0.08013 0.02428 0.44721 0.00000 0.73593 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31468 -0.02937 -0.45529 -0.56647 0.00475 -0.41236 0.00000 0.44721 0.04333 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200000 / Angstrom 2.267671 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267671 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199143 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + 8 -151.72221174 -0.00020027 0.008065-0.006827 dEdx005 -0.043672 lnm005 -151.72239245 RS-RFO BFGS 0 + 9 -151.72244022 -0.00022848 0.002857 0.001991 dEdx002 -0.002741 lnm001 -151.72244516 RS-RFO BFGS 0 + 10 -151.72239339 0.00004682 0.001967 0.001422 dEdx002 0.006664 lnm002 -151.72240068 RS-RFO BFGS 0 + 11 -151.72240275 -0.00000936 0.000286-0.000252 dEdx004 0.000474 lnm002 -151.72240281 RS-RFO BFGS 0 + 12 -151.72240022 0.00000254 0.000059 0.000041 dEdx003 -0.000143 lnm002 -151.72240022 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.7938E-04 0.4000E-04 No + 0.2391E-04 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1213E-03 0.6000E-04 No + 0.4105E-04 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.205747 0.000000 2.437470 + C2 -0.072491 0.000000 0.173717 + H3 -0.266465 1.757943 3.470494 + O4 0.055278 0.000000 -1.993270 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.108877 0.000000 1.289853 + C2 -0.038361 0.000000 0.091927 + H3 -0.141007 0.930263 1.836506 + O4 0.029252 0.000000 -1.054793 + +--- Stop Module: slapaf at Fri Oct 7 14:33:08 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:33:09 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 14:33:09 2016 +*** +--- Start Module: seward at Fri Oct 7 14:33:09 2016 +--- Stop Module: seward at Fri Oct 7 14:33:10 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:33:11 2016 +--- Stop Module: scf at Fri Oct 7 14:33:12 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:33:13 2016 +--- Stop Module: alaska at Fri Oct 7 14:33:14 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:33:14 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.01220692 c001 + 0.20756180 c002 + -.01587644 c003 + 0.26947944 c004 & + + 0.02329942 c005 + 0.48479882 c006 + -.39585174 c007 + -.01851547 c008 & + + 0.31466223 c009 +q002 = 0.24691891 c001 + 0.01460260 c002 + 0.75000447 c003 + 0.04405908 c004 & + + -.24885805 c005 + -.01448534 c007 + -.49920728 c008 + -.02969101 c009 +q003 = -.00177476 c001 + 0.02776216 c002 + 0.01476227 c003 + -.25741150 c004 & + + -.02002736 c005 + 0.49466912 c006 + 0.34245641 c007 + 0.02706722 c008 & + + -.45526347 c009 +q004 = -.04450127 c001 + 0.75566185 c002 + -.00740723 c003 + 0.12476008 c004 & + + 0.00924700 c005 + -.14125956 c006 + -.15697131 c007 + 0.03341450 c008 & + + -.56647931 c009 +q005 = 0.83575708 c001 + 0.04920812 c002 + -.39472628 c003 + -.02328653 c004 & + + -.26059512 c005 + -.01532910 c007 + 0.08015944 c008 + 0.00473661 c009 +q006 = 0.02516821 c001 + -.42703230 c002 + -.04724097 c003 + 0.80174725 c004 & + + -.00111900 c005 + 0.01783922 c006 + 0.01882268 c007 + 0.02431076 c008 & + + -.41236032 c009 +q007 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = -.19435842 c001 + -.01145730 c002 + 0.28094108 c003 + 0.01652118 c004 & + + -.41125313 c005 + -.02420580 c007 + 0.73592361 c008 + 0.04334771 c009 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.01221 0.24692 -0.00177 -0.04450 0.83576 0.02517 0.44721 0.00000 -0.19436 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20756 0.01460 0.02776 0.75566 0.04921 -0.42703 0.00000 0.44721 -0.01146 0.00000 0.00000 0.00000 +C2 x -0.01588 0.75000 0.01476 -0.00741 -0.39473 -0.04724 0.44721 0.00000 0.28094 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26948 0.04406 -0.25741 0.12476 -0.02329 0.80175 0.00000 0.44721 0.01652 0.00000 0.00000 0.00000 +H3 x 0.02330 -0.24886 -0.02003 0.00925 -0.26060 -0.00112 0.44721 0.00000 -0.41125 0.00000 0.00000 0.00000 +H3 y 0.48480 0.00025 0.49467 -0.14126 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39585 -0.01449 0.34246 -0.15697 -0.01533 0.01882 0.00000 0.44721 -0.02421 0.00000 0.00000 0.00000 +O4 x -0.01852 -0.49921 0.02707 0.03341 0.08016 0.02431 0.44721 0.00000 0.73592 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31466 -0.02969 -0.45526 -0.56648 0.00474 -0.41236 0.00000 0.44721 0.04335 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200000 / Angstrom 2.267671 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267671 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199150 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + 8 -151.72221174 -0.00020027 0.008065-0.006827 dEdx005 -0.043672 lnm005 -151.72239245 RS-RFO BFGS 0 + 9 -151.72244022 -0.00022848 0.002857 0.001991 dEdx002 -0.002741 lnm001 -151.72244516 RS-RFO BFGS 0 + 10 -151.72239339 0.00004682 0.001967 0.001422 dEdx002 0.006664 lnm002 -151.72240068 RS-RFO BFGS 0 + 11 -151.72240275 -0.00000936 0.000286-0.000252 dEdx004 0.000474 lnm002 -151.72240281 RS-RFO BFGS 0 + 12 -151.72240022 0.00000254 0.000059 0.000041 dEdx003 -0.000143 lnm002 -151.72240022 RS-RFO BFGS 0 + 13 -151.72240022 0.00000000 0.000032 0.000025 dEdx002 0.000066 lnm002 -151.72240022 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.3127E-04 0.4000E-04 Yes + 0.1411E-04 0.1000E-04 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.4537E-04 0.6000E-04 Yes + 0.2481E-04 0.1500E-04 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.205721 0.000000 2.437469 + C2 -0.072446 0.000000 0.173717 + H3 -0.266485 1.757938 3.470502 + O4 0.055247 0.000000 -1.993286 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.108863 0.000000 1.289853 + C2 -0.038337 0.000000 0.091927 + H3 -0.141018 0.930261 1.836511 + O4 0.029235 0.000000 -1.054801 + +--- Stop Module: slapaf at Fri Oct 7 14:33:14 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:33:15 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:33:15 2016 +*** +--- Start Module: seward at Fri Oct 7 14:33:15 2016 +--- Stop Module: seward at Fri Oct 7 14:33:16 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:33:17 2016 +--- Stop Module: scf at Fri Oct 7 14:33:18 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:33:18 2016 +--- Stop Module: alaska at Fri Oct 7 14:33:20 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:33:20 2016 + + Specification of the internal coordinates according to the user-defined intern + al + coordinate format. + +Internal Coordinates +c001 = Cartesian x C1 +c002 = Cartesian z C1 +c003 = Cartesian x C2 +c004 = Cartesian z C2 +c005 = Cartesian x H3 +c006 = Cartesian y H3 +c007 = Cartesian z H3 +c008 = Cartesian x O4 +c009 = Cartesian z O4 +Vary +q001 = -.01221298 c001 + 0.20756066 c002 + -.01587211 c003 + 0.26947822 c004 & + + 0.02330301 c005 + 0.48480138 c006 + -.39584967 c007 + -.01852093 c008 & + + 0.31466047 c009 +q002 = 0.24692099 c001 + 0.01457344 c002 + 0.75000170 c003 + 0.04410476 c004 & + + -.24885380 c005 + -.01455978 c007 + -.49921509 c008 + -.02955865 c009 +q003 = -.00171250 c001 + 0.02776712 c002 + 0.01493798 c003 + -.25740132 c004 & + + -.02008843 c005 + 0.49466635 c006 + 0.34245422 c007 + 0.02695139 c008 & + + -.45527423 c009 +q004 = -.04449664 c001 + 0.75565901 c002 + -.00738034 c003 + 0.12476908 c004 & + + 0.00924435 c005 + -.14126054 c006 + -.15697303 c007 + 0.03338829 c008 & + + -.56648202 c009 +q005 = 0.83575721 c001 + 0.04920900 c002 + -.39472802 c003 + -.02326909 c004 & + + -.26059405 c005 + -.01533541 c007 + 0.08015891 c008 + 0.00473091 c009 +q006 = 0.02515993 c001 + -.42703861 c002 + -.04722765 c003 + 0.80174733 c004 & + + -.00111471 c005 + 0.01783991 c006 + 0.01882380 c007 + 0.02429714 c008 & + + -.41235633 c009 +q007 = -.19435752 c001 + -.01145192 c002 + 0.28093994 c003 + 0.01653065 c004 & + + -.41125327 c005 + -.02420985 c007 + 0.73592412 c008 + 0.04334098 c009 +q008 = 0.44721360 c002 + 0.44721360 c004 + 0.44721360 c007 + 0.44721360 c009 +q009 = 0.44721360 c001 + 0.44721360 c003 + 0.44721360 c005 + 0.44721360 c008 +q010 = +q011 = +q012 = +End Of Internal Coordinates + + Cartesian Approximate Normal Modes + +Internal 1 2 3 4 5 6 7 8 9 10 11 12 + +C1 x -0.01221 0.24692 -0.00171 -0.04450 0.83576 0.02516 -0.19436 0.00000 0.44721 0.00000 0.00000 0.00000 +C1 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C1 z 0.20756 0.01457 0.02777 0.75566 0.04921 -0.42704 -0.01145 0.44721 0.00000 0.00000 0.00000 0.00000 +C2 x -0.01587 0.75000 0.01494 -0.00738 -0.39473 -0.04723 0.28094 0.00000 0.44721 0.00000 0.00000 0.00000 +C2 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +C2 z 0.26948 0.04410 -0.25740 0.12477 -0.02327 0.80175 0.01653 0.44721 0.00000 0.00000 0.00000 0.00000 +H3 x 0.02330 -0.24885 -0.02009 0.00924 -0.26059 -0.00111 -0.41125 0.00000 0.44721 0.00000 0.00000 0.00000 +H3 y 0.48480 0.00014 0.49467 -0.14126 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +H3 z -0.39585 -0.01456 0.34245 -0.15697 -0.01534 0.01882 -0.02421 0.44721 0.00000 0.00000 0.00000 0.00000 +O4 x -0.01852 -0.49922 0.02695 0.03339 0.08016 0.02430 0.73592 0.00000 0.44721 0.00000 0.00000 0.00000 +O4 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +O4 z 0.31466 -0.02956 -0.45527 -0.56648 0.00473 -0.41236 0.04334 0.44721 0.00000 0.00000 0.00000 0.00000 + + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +BO0001 = BOND C1 C2 +VALUES +BO0001 = 1.20000000 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + BO0001 : Bond Length= 1.200000 / Angstrom 2.267671 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.267671 2.267671 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + BO0001 0.199157 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -151.32257445 0.00000000 1.208539 1.204738 dEdx004 0.330011* lnm004 -151.50199705 RS-RFO None 0 + 2 -151.60636204 -0.28378760 0.241753 0.199027 dEdx005 -0.375489* lnm003 -151.64525916 RS-RFO BFGS 0 + 3 -151.71861091 -0.11224887 0.073497 0.068719 dEdx004 -0.119864 lnm003 -151.72275759 RS-RFO BFGS 0 + 4 -151.72104154 -0.00243063 0.034807-0.026183 dEdx004 0.041676 lnm003 -151.72176748 RS-RFO BFGS 0 + 5 -151.72179325 -0.00075171 0.011028-0.010423 dEdx005 0.018363 lnm001 -151.72184756 RS-RFO BFGS 0 + 6 -151.72187965 -0.00008640 0.010444-0.010307 dEdx005 0.025110 lnm001 -151.72197016 RS-RFO BFGS 0 + 7 -151.72201147 -0.00013183 0.009738-0.009298 dEdx005 -0.026471 lnm005 -151.72213148 RS-RFO BFGS 0 + 8 -151.72221174 -0.00020027 0.008065-0.006827 dEdx005 -0.043672 lnm005 -151.72239245 RS-RFO BFGS 0 + 9 -151.72244022 -0.00022848 0.002857 0.001991 dEdx002 -0.002741 lnm001 -151.72244516 RS-RFO BFGS 0 + 10 -151.72239339 0.00004682 0.001967 0.001422 dEdx002 0.006664 lnm002 -151.72240068 RS-RFO BFGS 0 + 11 -151.72240275 -0.00000936 0.000286-0.000252 dEdx004 0.000474 lnm002 -151.72240281 RS-RFO BFGS 0 + 12 -151.72240022 0.00000254 0.000059 0.000041 dEdx003 -0.000143 lnm002 -151.72240022 RS-RFO BFGS 0 + 13 -151.72240022 0.00000000 0.000032 0.000025 dEdx002 0.000066 lnm002 -151.72240022 RS-RFO BFGS 0 + 14 -151.72240022 0.00000000 0.000010 0.000009 dEdx002 0.000012 lnm002 -151.72240022 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.5893E-05 0.4000E-04 Yes + 0.4250E-05 0.1000E-04 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1028E-04 0.6000E-04 Yes + 0.9135E-05 0.1500E-04 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 14 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C1 -0.205721 0.000000 2.437467 + C2 -0.072436 0.000000 0.173716 + H3 -0.266487 1.757935 3.470503 + O4 0.055241 0.000000 -1.993285 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C1 -0.108863 0.000000 1.289852 + C2 -0.038331 0.000000 0.091927 + H3 -0.141019 0.930259 1.836511 + O4 0.029232 0.000000 -1.054801 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 H3 4 H3 5 O4 + 1 C1 0.000000 + 2 C2 2.267671 0.000000 + 3 H3 2.039900 3.741229 0.000000 + 4 H3 2.039900 3.741229 3.515870 0.000000 + 5 O4 4.438431 2.170759 5.748637 5.748637 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 H3 4 H3 5 O4 + 1 C1 0.000000 + 2 C2 1.200000 0.000000 + 3 H3 1.079468 1.979773 0.000000 + 4 H3 1.079468 1.979773 1.860518 0.000000 + 5 O4 2.348716 1.148716 3.042048 3.042048 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 H3 120.48 + 2 C2 1 C1 4 H3 120.48 + 3 H3 1 C1 4 H3 119.03 + 1 C1 2 C2 5 O4 180.00 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 H3 1 C1 2 C2 5 O4 120.48 180.00 90.00 + 4 H3 1 C1 2 C2 5 O4 120.48 180.00 -90.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.3452 + +--- Stop Module: slapaf at Fri Oct 7 14:33:20 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:33:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:33:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:33:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-13 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 60.95986391 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 35 17 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:33:23 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:22 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -0.10886 0.00000 1.28985 + 2 C2 -0.03833 0.00000 0.09193 + 3 H3 -0.14102 0.93026 1.83651 + 4 O4 0.02923 0.00000 -1.05480 + 5 H3 -0.14102 -0.93026 1.83651 + -------------------------------------------- + Nuclear repulsion energy = 60.959864 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 9 2 + Secondary orbitals 26 15 + Deleted orbitals 0 0 + Total number of orbitals 35 17 + Number of basis functions 35 17 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -151.72240022 -326.51051862 113.82825449 0.00E+00 0.29E-05 0.22E-05 0.80E+01 0.80E+02 NoneDa 1. + 2 -151.72240022 -326.51050377 113.82823964 -0.67E-10 0.22E-05 0.91E-06 0.47E-04 0.49E-04 Damp 1. + + Convergence after 2 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -151.7224002213 + One-electron energy -326.5105037715 + Two-electron energy 113.8282396428 + Nuclear repulsion energy 60.9598639075 + Kinetic energy (interpolated) 152.0494744490 + Virial theorem 0.9978488960 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000022191 + Max non-diagonal Fock matrix element 0.0000009074 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.6142 -11.3645 -11.2265 -1.4700 -1.0921 -0.7449 -0.6848 -0.6427 -0.3785 0.1943 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s -0.0005 0.0110 -1.0017 -0.0081 -0.0394 -0.0109 0.0031 0.0000 0.0000 -0.0434 + 2 C1 1s -0.0017 -0.0044 -0.0108 0.0310 0.6448 0.2449 -0.1794 0.0000 0.0000 0.2938 + 3 C1 1s -0.0045 0.0071 0.0115 -0.0600 -0.2348 0.1028 0.1077 0.0000 0.0000 0.9965 + 4 C1 2px -0.0001 -0.0001 -0.0001 0.0013 0.0140 -0.0156 0.0322 -0.2386 -0.6491 -0.0094 + 5 C1 2px -0.0001 0.0002 0.0001 -0.0017 -0.0066 0.0066 -0.0053 0.0397 -0.0536 -0.0567 + 6 C1 2pz 0.0011 0.0013 0.0017 -0.0226 -0.2382 0.2653 -0.5464 -0.0140 -0.0382 0.1593 + 7 C1 2pz 0.0015 -0.0028 -0.0016 0.0291 0.1120 -0.1114 0.0894 0.0023 -0.0032 0.9625 + 8 C1 3d0 -0.0002 0.0001 -0.0009 0.0048 0.0212 -0.0130 0.0223 0.0031 0.0028 -0.0026 + 9 C1 3d1+ 0.0000 0.0000 0.0001 -0.0004 -0.0018 0.0008 -0.0015 0.0307 0.0273 -0.0011 + 10 C1 3d2+ 0.0001 0.0004 0.0004 0.0012 0.0060 -0.0087 0.0134 -0.0018 -0.0016 -0.0227 + 11 C2 1s -0.0003 1.0012 0.0139 -0.0199 -0.0154 0.0013 -0.0052 0.0000 0.0000 0.0039 + 12 C2 1s -0.0006 0.0087 0.0022 0.4466 0.5052 -0.4985 0.1314 0.0000 0.0000 -0.0124 + 13 C2 1s 0.0040 -0.0066 -0.0044 -0.1212 -0.1255 0.0998 -0.1105 0.0000 0.0000 0.4524 + 14 C2 2px 0.0000 0.0001 -0.0001 0.0175 -0.0248 -0.0116 -0.0300 -0.5094 -0.3490 -0.0002 + 15 C2 2px -0.0003 0.0002 0.0001 -0.0102 0.0071 0.0122 0.0179 0.1034 0.0571 -0.0363 + 16 C2 2pz -0.0002 -0.0010 0.0009 -0.2974 0.4216 0.1967 0.5099 -0.0300 -0.0206 0.0050 + 17 C2 2pz 0.0053 -0.0038 -0.0013 0.1732 -0.1209 -0.2066 -0.3031 0.0061 0.0034 0.6163 + 18 C2 3d0 0.0016 0.0033 0.0001 0.0484 0.0172 -0.0132 -0.0109 0.0039 -0.0080 0.0121 + 19 C2 3d1+ -0.0002 -0.0003 0.0000 -0.0051 -0.0017 0.0014 0.0012 0.0382 -0.0777 -0.0006 + 20 C2 3d2+ 0.0000 0.0001 -0.0002 -0.0021 0.0005 0.0007 0.0014 -0.0023 0.0046 0.0108 + 21 H3 1s 0.0004 0.0007 0.0005 0.0149 0.2871 0.3535 -0.5081 0.0000 0.0000 -0.0268 + 22 H3 1s -0.0004 0.0003 -0.0021 -0.0143 -0.1395 -0.1220 0.1781 0.0000 0.0000 -1.9907 + 23 H3 2px 0.0000 0.0000 0.0000 0.0001 0.0013 0.0003 0.0000 -0.0083 -0.0228 -0.0005 + 24 H3 2py -0.0001 -0.0003 -0.0006 -0.0013 -0.0248 -0.0207 0.0252 0.0000 0.0000 0.0254 + 25 H3 2pz 0.0000 -0.0004 -0.0002 -0.0009 -0.0217 -0.0050 0.0006 -0.0005 -0.0013 0.0090 + 26 O4 1s -1.0010 -0.0004 0.0000 -0.0137 -0.0023 0.0058 0.0026 0.0000 0.0000 -0.0176 + 27 O4 1s -0.0045 0.0007 0.0001 0.7958 -0.2002 0.4114 0.1787 0.0000 0.0000 0.0362 + 28 O4 1s 0.0060 -0.0052 0.0001 -0.0867 0.0311 0.0569 0.0529 0.0000 0.0000 0.3731 + 29 O4 2px 0.0002 0.0000 0.0000 -0.0128 -0.0008 0.0360 0.0265 -0.7232 0.5062 -0.0043 + 30 O4 2px -0.0001 0.0001 0.0000 0.0043 -0.0008 -0.0026 -0.0029 0.0234 0.0572 -0.0040 + 31 O4 2pz -0.0032 -0.0002 0.0001 0.2175 0.0128 -0.6112 -0.4502 -0.0426 0.0298 0.0725 + 32 O4 2pz 0.0025 -0.0018 0.0000 -0.0733 0.0135 0.0446 0.0500 0.0014 0.0034 0.0680 + 33 O4 3d0 -0.0004 0.0001 0.0000 0.0187 0.0000 -0.0232 -0.0155 -0.0028 0.0003 0.0070 + 34 O4 3d1+ 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0024 0.0016 -0.0276 0.0031 -0.0007 + 35 O4 3d2+ -0.0001 0.0000 0.0000 -0.0001 -0.0005 0.0007 0.0001 0.0016 -0.0002 0.0010 + + Orbital 11 12 13 14 + Energy 0.2612 0.3679 0.4450 0.6252 + Occ. No. 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0000 0.1349 -0.0649 0.0000 + 2 C1 1s 0.0000 0.5035 -0.0064 0.0000 + 3 C1 1s 0.0002 -3.9008 3.9795 0.0000 + 4 C1 2px 0.3862 0.0271 0.0044 0.8730 + 5 C1 2px 0.6821 -0.0975 0.2122 -0.7811 + 6 C1 2pz 0.0228 -0.4600 -0.0752 0.0514 + 7 C1 2pz 0.0402 1.6577 -3.6032 -0.0460 + 8 C1 3d0 0.0052 -0.0012 0.0528 -0.0099 + 9 C1 3d1+ 0.0513 0.0011 -0.0089 -0.0968 + 10 C1 3d2+ -0.0030 0.0168 -0.0586 0.0057 + 11 C2 1s 0.0000 0.0707 0.0229 0.0000 + 12 C2 1s 0.0000 0.2977 -0.2850 0.0000 + 13 C2 1s 0.0001 0.8601 -5.6407 0.0000 + 14 C2 2px -0.7208 -0.0152 0.0132 0.9694 + 15 C2 2px -0.6184 -0.1672 0.1045 -1.3884 + 16 C2 2pz -0.0425 0.2566 -0.2251 0.0571 + 17 C2 2pz -0.0365 2.8387 -1.7755 -0.0818 + 18 C2 3d0 0.0001 -0.0013 -0.0866 0.0076 + 19 C2 3d1+ 0.0007 0.0001 0.0078 0.0744 + 20 C2 3d2+ 0.0000 -0.0009 -0.0173 -0.0044 + 21 H3 1s 0.0000 0.0168 0.4470 0.0000 + 22 H3 1s -0.0002 0.3627 0.5143 0.0000 + 23 H3 2px 0.0301 0.0013 0.0005 0.0288 + 24 H3 2py 0.0000 0.0039 0.0367 0.0000 + 25 H3 2pz 0.0018 -0.0220 -0.0082 0.0017 + 26 O4 1s 0.0000 -0.0794 0.0008 0.0000 + 27 O4 1s 0.0000 0.1000 0.1618 0.0000 + 28 O4 1s 0.0000 1.8928 0.3195 0.0000 + 29 O4 2px 0.3986 -0.0068 -0.0108 0.1309 + 30 O4 2px 0.2667 -0.0245 -0.0237 0.1032 + 31 O4 2pz 0.0235 0.1163 0.1826 0.0077 + 32 O4 2pz 0.0157 0.4164 0.4028 0.0061 + 33 O4 3d0 -0.0015 0.0265 0.0253 0.0027 + 34 O4 3d1+ -0.0149 -0.0027 -0.0026 0.0260 + 35 O4 3d2+ 0.0009 0.0004 -0.0001 -0.0015 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 2 3 4 + Energy -0.6653 -0.5436 0.1403 0.2738 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C1 2py 0.5013 0.3910 0.1294 -0.4137 + 2 C1 2py -0.1243 -0.0319 0.4541 -1.4781 + 3 C1 3d2- 0.0011 -0.0020 0.0038 0.0029 + 4 C1 3d1- -0.0180 0.0347 -0.0642 -0.0487 + 5 C2 2py 0.4168 -0.2641 0.6567 0.2326 + 6 C2 2py -0.0777 0.0039 0.1383 0.7744 + 7 C2 3d2- 0.0011 -0.0046 -0.0015 -0.0003 + 8 C2 3d1- -0.0188 0.0776 0.0248 0.0052 + 9 H3 1s 0.5530 0.5089 -0.4278 -0.2905 + 10 H3 1s -0.1884 -0.1450 -0.9676 2.7144 + 11 H3 2px 0.0011 0.0010 0.0003 0.0021 + 12 H3 2py -0.0216 -0.0054 0.0032 -0.0213 + 13 H3 2pz -0.0182 -0.0168 -0.0050 -0.0360 + 14 O4 2py 0.4177 -0.6472 -0.4561 -0.2517 + 15 O4 2py -0.0182 -0.0052 -0.1861 -0.2346 + 16 O4 3d2- -0.0012 0.0013 -0.0005 -0.0002 + 17 O4 3d1- 0.0205 -0.0221 0.0077 0.0034 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H3 O4 + 1s 2.9432 3.1250 0.8603 3.7351 + 2px 1.2910 0.8604 0.0082 1.7002 + 2pz 0.9199 0.9738 0.0104 1.3566 + 2py 0.9909 0.6152 0.0181 1.3987 + 3d2+ 0.0044 0.0004 0.0000 0.0000 + 3d1+ 0.0197 0.1026 0.0000 0.0065 + 3d0 0.0154 0.0353 0.0000 0.0111 + 3d1- 0.0172 0.0753 0.0000 0.0077 + 3d2- 0.0001 0.0003 0.0000 0.0000 + Total 6.2018 5.7882 0.8970 8.2160 + + N-E -0.2018 0.2118 0.1030 -0.2160 + + Total electronic charge= 22.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.1150 Y= 0.0000 Z= 1.9540 Total= 1.9573 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0377 0.0000 0.0812 + XX= -18.3541 XY= 0.0000 XZ= -0.0314 YY= -14.9870 + YZ= 0.0000 ZZ= -17.8189 + In traceless form (Debye*Ang) + XX= -1.9512 XY= 0.0000 XZ= -0.0471 YY= 3.0995 + YZ= 0.0000 ZZ= -1.1483 +--- Stop Module: last_energy at Fri Oct 7 14:33:23 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:33:24 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:33:24 2016 /rc=0 --- diff --git a/test/examples/test031.input.out b/test/examples/test031.input.out new file mode 100644 index 0000000000000000000000000000000000000000..1f525c099b2ce0d735b83c12e5d96451ba24a0d9 --- /dev/null +++ b/test/examples/test031.input.out @@ -0,0 +1,2573 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test031.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test031.input.7284 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:33:24 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + O4+ calculation RASSCF Energy: -294.85402103 + Symmetry + y z + Basis Set + O.cc-pVDZ.... + O' 2.6692580609 1.1276401844 0.0000000000 + O" -2.6692580609 1.1276401844 0.0000000000 + End of Basis + !cp $Project.OneInt OneRef + !cp $Project.RunFile RunRef + &SCF &END + Occupation + 8 4 2 2 + Iterations + 30 40 + !ln -fs $Project.ScfOrb INPORB + &SEWARD &END + Title + O4+ calculation RASSCF Energy: -294.85402103 + Symmetry + y z + OneOnly + Basis Set + O.cc-pVDZ.... + O' 2.6692580609 1.1276401844 0.0000000000 + O" -2.6692580609 1.1276401844 0.0000000000 + End of Basis + XField + 1 + 15.000 0.0 0.0 4.0 0.0 0.0 0.0 + !ln -fs JOB001_ JOBIPH + &RASSCF &END + Thrs + 1.0D-9 2.0D-3 2.0D-3 + Iterations + 50 50 + LUMORB + NactEl + 3 0 0 + InActive + 8 4 2 0 + Ras2 + 0 2 0 2 + Symmetry + 2 + Spin + 4 + !rm -f JOBIPH + !ln -fs OneRef ONEINT + !cp RunRef $Project.RunFile + !ln -fs JOB001_ JOBOLD + !ln -fs JOB001 JOBIPH + &RASSCF &END + Thrs + 1.0D-9 2.0D-3 2.0D-3 + JOBIPH + CIRestart + NactEl + 3 0 0 + InActive + 8 4 2 0 + Ras2 + 0 2 0 2 + Symmetry + 2 + Spin + 4 + Levsh + 0.5 + Iterations + 50 50 + !rm -f JOBOLD + !rm -f JOBIPH + !rm -f ONEINT + !rm -f $Project.RunFile + !rm $Project.OneInt + &SEWARD &END + Title + O4+ calculation RASSCF Energy: -294.85402103 + Symmetry + y z + OneOnly + Basis Set + O.cc-pVDZ.... + O' 2.6692580609 1.1276401844 0.0000000000 + O" -2.6692580609 1.1276401844 0.0000000000 + End of Basis + XField + 1 + -15.000 0.0 0.0 4.0 0.0 0.0 0.0 + !ln -fs JOB002_ JOBIPH + &RASSCF &END + Thrs + 1.0D-9 2.0D-3 2.0D-3 + Iterations + 50 50 + LUMORB + NactEl + 3 0 0 + InActive + 8 4 2 0 + Ras2 + 0 2 0 2 + Symmetry + 2 + Spin + 4 + !rm -f JOBIPH + !ln -fs OneRef ONEINT + !cp RunRef $Project.RunFile + !ln -fs JOB002_ JOBOLD + !ln -fs JOB002 JOBIPH + &RASSCF &END + Thrs + 1.0D-9 2.0D-3 2.0D-3 + Iterations + 50 50 + JobIph + CIRestart + NactEl + 3 0 0 + InActive + 8 4 2 0 + Ras2 + 0 2 0 2 + Symmetry + 2 + Spin + 4 + Levsh + 0.5 + !rm -f JOBOLD + !rm -f JOBIPH + !rm -f ONEINT + !rm -f $Project.RunFile + !ln -fs OneRef ONEINT + !ln -fs RunRef RUNFILE + &RASSI &END + Nrofjobiphs + 2 1 1 + 1 + 1 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:33:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:33:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + O4+ calculation RASSCF Energy: -294.85402103 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(xz) s(xy) C2(x) + a1 1 1 1 1 x + b1 1 -1 1 -1 y, xy, Rz + b2 1 1 -1 -1 z, xz, Ry + a2 1 -1 -1 1 yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:O.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O' 2.669258 1.127640 0.000000 1.412511 0.596721 0.000000 + 2 O' 2.669258 -1.127640 0.000000 1.412511 -0.596721 0.000000 + 3 O" -2.669258 1.127640 0.000000 -1.412511 0.596721 0.000000 + 4 O" -2.669258 -1.127640 0.000000 -1.412511 -0.596721 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O' 2 O' 3 O" 4 O" + 1 O' 0.000000 + 2 O' 2.255280 0.000000 + 3 O" 5.338516 5.795347 0.000000 + 4 O" 5.795347 5.338516 2.255280 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O' 2 O' 3 O" 4 O" + 1 O' 0.000000 + 2 O' 1.193443 0.000000 + 3 O" 2.825021 3.066765 0.000000 + 4 O" 3.066765 2.825021 1.193443 0.000000 + + + Nuclear Potential Energy 102.81907832 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 20 20 8 8 + +--- Stop Module: seward at Fri Oct 7 14:33:26 2016 /rc=0 --- +*** Obsolete! use >>COPY command +*** Obsolete! use >>COPY command +*** +--- Start Module: scf at Fri Oct 7 14:33:27 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:33:27 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + O4+ calculation RASSCF Energy: -294.85402103 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:25 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O' 1.41251 0.59672 0.00000 + 2 O" -1.41251 0.59672 0.00000 + 3 O' 1.41251 -0.59672 0.00000 + 4 O" -1.41251 -0.59672 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 102.819078 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 8 4 2 2 + Secondary orbitals 12 16 6 6 + Deleted orbitals 0 0 0 0 + Total number of orbitals 20 20 8 8 + Number of basis functions 20 20 8 8 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 40 + Maximum number of NDDO SCF iterations 30 + Maximum number of HF SCF iterations 40 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -298.73542425 -613.17341046 211.61890788 0.00E+00 0.17E+00* 0.21E+00* 0.80E+01 0.11E+03 NoneDa 0. + 2 -299.06988217 -617.43966366 215.55070317 -0.33E+00* 0.62E-01* 0.51E-01* 0.24E+01 0.35E+00 Damp 0. + 3 -299.08545316 -615.85478339 213.95025192 -0.16E-01* 0.19E-01* 0.51E-01* 0.57E+00 0.36E+01 QNRc2D 0. + 4 -299.08664525 -616.36200834 214.45628477 -0.12E-02* 0.47E-02* 0.45E-02* 0.83E-01 0.34E+00 QNRc2D 0. + 5 -299.08676539 -616.23824233 214.33239862 -0.12E-03* 0.87E-03* 0.52E-03* 0.70E-02 0.13E-01 QNRc2D 0. + 6 -299.08676789 -616.23119557 214.32534937 -0.25E-05* 0.74E-04* 0.48E-04 0.10E-02 0.20E-02 QNRc2D 0. + 7 -299.08676790 -616.23132849 214.32548227 -0.17E-07* 0.90E-05 0.51E-05 0.12E-03 0.11E-03 QNRc2D 0. + 8 -299.08676790 -616.23136332 214.32551710 -0.29E-09 0.12E-05 0.91E-06 0.24E-04 0.38E-04 QNRc2D 0. + + Convergence after 8 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -299.0867679039 + One-electron energy -616.2313633236 + Two-electron energy 214.3255171008 + Nuclear repulsion energy 102.8190783189 + Kinetic energy (interpolated) 298.9868393645 + Virial theorem 1.0003342239 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000009078 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 + Energy -20.7384 -20.7384 -1.6785 -1.6741 -0.7454 -0.7398 -0.6814 -0.6377 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 O' 1s 0.7073 -0.7072 0.0005 -0.0008 0.0110 0.0084 0.0018 -0.0019 + 2 O' 2s 0.0008 -0.0006 0.6589 -0.6624 -0.1857 -0.2029 0.0437 -0.0320 + 3 O' *s -0.0003 0.0001 -0.1134 0.1156 -0.1629 -0.1511 0.0024 0.0032 + 4 O' 2px -0.0001 -0.0001 -0.0025 -0.0010 0.0524 -0.0268 0.6010 0.6375 + 5 O' *px 0.0002 0.0001 0.0000 0.0007 0.0064 -0.0062 0.0156 0.0079 + 6 O' 2py -0.0018 0.0018 -0.2373 0.2390 -0.6747 -0.6784 0.0633 -0.0347 + 7 O' *py 0.0015 -0.0014 0.0672 -0.0671 0.0732 0.0733 -0.0038 0.0020 + 8 O' *d2- 0.0000 0.0000 0.0003 0.0000 -0.0030 0.0017 -0.0395 -0.0415 + 9 O' *d0 0.0003 -0.0003 -0.0146 0.0145 -0.0165 -0.0168 0.0023 -0.0014 + 10 O' *d2+ 0.0001 -0.0001 -0.0218 0.0224 -0.0273 -0.0268 0.0006 0.0002 + 11 O" 1s -0.7073 -0.7072 0.0005 0.0008 0.0110 -0.0084 0.0018 0.0019 + 12 O" 2s -0.0008 -0.0006 0.6589 0.6624 -0.1857 0.2029 0.0437 0.0320 + 13 O" *s 0.0003 0.0001 -0.1134 -0.1156 -0.1629 0.1511 0.0024 -0.0032 + 14 O" 2px -0.0001 0.0001 0.0025 -0.0010 -0.0524 -0.0268 -0.6010 0.6375 + 15 O" *px 0.0002 -0.0001 0.0000 0.0007 -0.0064 -0.0062 -0.0156 0.0079 + 16 O" 2py 0.0018 0.0018 -0.2373 -0.2390 -0.6747 0.6784 0.0633 0.0347 + 17 O" *py -0.0015 -0.0014 0.0672 0.0671 0.0732 -0.0733 -0.0038 -0.0020 + 18 O" *d2- 0.0000 0.0000 -0.0003 0.0000 0.0030 0.0017 0.0395 -0.0415 + 19 O" *d0 -0.0003 -0.0003 -0.0146 -0.0145 -0.0165 0.0168 0.0023 0.0014 + 20 O" *d2+ -0.0001 -0.0001 -0.0218 -0.0224 -0.0273 0.0268 0.0006 -0.0002 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 4 5 6 7 8 + Energy -20.7374 -20.7374 -1.1049 -1.0982 0.0122 0.0540 0.4659 0.4824 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O' 1s -0.7074 -0.7074 -0.0048 -0.0053 -0.0028 -0.0022 -0.0163 0.0154 + 2 O' 2s -0.0013 -0.0011 -0.7074 -0.7137 -0.0301 -0.0265 0.3663 -0.3663 + 3 O' *s 0.0029 0.0025 -0.0496 -0.0490 0.0019 -0.0059 1.1149 -1.0883 + 4 O' 2px 0.0000 0.0000 0.0025 -0.0002 -0.6540 0.7059 -0.0261 -0.0271 + 5 O' *px -0.0001 0.0001 0.0027 -0.0018 -0.2063 0.1792 0.0186 0.0192 + 6 O' 2py 0.0019 0.0019 -0.2079 -0.2099 -0.0084 -0.0059 -0.5661 0.6041 + 7 O' *py -0.0024 -0.0023 0.0417 0.0451 0.0177 0.0231 -0.9969 0.9495 + 8 O' *d2- 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0074 -0.0001 -0.0005 + 9 O' *d0 -0.0001 -0.0001 -0.0069 -0.0071 -0.0009 -0.0005 0.0059 -0.0078 + 10 O' *d2+ 0.0005 0.0005 -0.0088 -0.0082 0.0020 0.0017 0.0098 -0.0140 + 11 O" 1s 0.7074 -0.7074 -0.0048 0.0053 -0.0028 0.0022 -0.0163 -0.0154 + 12 O" 2s 0.0013 -0.0011 -0.7074 0.7137 -0.0301 0.0265 0.3663 0.3663 + 13 O" *s -0.0029 0.0025 -0.0496 0.0490 0.0019 0.0059 1.1149 1.0883 + 14 O" 2px 0.0000 0.0000 -0.0025 -0.0002 0.6540 0.7059 0.0261 -0.0271 + 15 O" *px -0.0001 -0.0001 -0.0027 -0.0018 0.2063 0.1792 -0.0186 0.0192 + 16 O" 2py -0.0019 0.0019 -0.2079 0.2099 -0.0084 0.0059 -0.5661 -0.6041 + 17 O" *py 0.0024 -0.0023 0.0417 -0.0451 0.0177 -0.0231 -0.9969 -0.9495 + 18 O" *d2- 0.0000 0.0000 0.0000 0.0000 0.0066 0.0074 0.0001 -0.0005 + 19 O" *d0 0.0001 -0.0001 -0.0069 0.0071 -0.0009 0.0005 0.0059 0.0078 + 20 O" *d2+ -0.0005 0.0005 -0.0088 0.0082 0.0020 -0.0017 0.0098 0.0140 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.7783 -0.7726 + Occ. No. 2.0000 2.0000 + + 1 O' 2pz 0.6752 0.6811 + 2 O' *pz -0.0462 -0.0494 + 3 O' *d1- -0.0275 -0.0278 + 4 O' *d1+ -0.0005 0.0001 + 5 O" 2pz 0.6752 -0.6811 + 6 O" *pz -0.0462 0.0494 + 7 O" *d1- -0.0275 0.0278 + 8 O" *d1+ 0.0005 0.0001 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 2 + Energy -0.4662 -0.4614 + Occ. No. 2.0000 2.0000 + + 1 O' 2pz 0.7654 -0.7714 + 2 O' *pz 0.0598 -0.0552 + 3 O' *d1- 0.0054 -0.0056 + 4 O' *d1+ -0.0005 -0.0001 + 5 O" 2pz 0.7654 0.7714 + 6 O" *pz 0.0598 0.0552 + 7 O" *d1- 0.0054 0.0056 + 8 O" *d1+ 0.0005 -0.0001 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O' O" + 1s 2.0005 2.0005 + 2s 1.9322 1.9322 + 2px 0.9696 0.9696 + 2pz 2.0148 2.0148 + 2py 1.2668 1.2668 + *s -0.0499 -0.0499 + *px 0.0186 0.0186 + *pz -0.0232 -0.0232 + *py -0.1675 -0.1675 + *d2+ 0.0129 0.0129 + *d1+ 0.0000 0.0000 + *d0 0.0050 0.0050 + *d1- 0.0085 0.0085 + *d2- 0.0118 0.0118 + Total 8.0000 8.0000 + + N-E 0.0000 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -18.0194 XY= 0.0000 XZ= 0.0000 YY= -21.0016 + YZ= 0.0000 ZZ= -21.3682 + In traceless form (Debye*Ang) + XX= 3.1655 XY= 0.0000 XZ= 0.0000 YY= -1.3078 + YZ= 0.0000 ZZ= -1.8577 +--- Stop Module: scf at Fri Oct 7 14:33:28 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +--- Start Module: seward at Fri Oct 7 14:33:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:33:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + External field from 1 point(s) added to the one-electron Hamiltonian + + Title: + O4+ calculation RASSCF Energy: -294.85402103 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(xz) s(xy) C2(x) + a1 1 1 1 1 x + b1 1 -1 1 -1 y, xy, Rz + b2 1 1 -1 -1 z, xz, Ry + a2 1 -1 -1 1 yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:O.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O' 2.669258 1.127640 0.000000 1.412511 0.596721 0.000000 + 2 O' 2.669258 -1.127640 0.000000 1.412511 -0.596721 0.000000 + 3 O" -2.669258 1.127640 0.000000 -1.412511 0.596721 0.000000 + 4 O" -2.669258 -1.127640 0.000000 -1.412511 -0.596721 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O' 2 O' 3 O" 4 O" + 1 O' 0.000000 + 2 O' 2.255280 0.000000 + 3 O" 5.338516 5.795347 0.000000 + 4 O" 5.795347 5.338516 2.255280 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O' 2 O' 3 O" 4 O" + 1 O' 0.000000 + 2 O' 1.193443 0.000000 + 3 O" 2.825021 3.066765 0.000000 + 4 O" 3.066765 2.825021 1.193443 0.000000 + + External field specification in au + ================================== + x y z Z my(x) my(y) my(z + ) + 15.000000 0.000000 0.000000 4.000000 0.000000 0.000000 0.000000 + + + + Nuclear Potential Energy 102.81907832 au + + Nuclear-External Field Potential Energy 8.78346814 au + External Field Potential Energy 0.00000000 au + + + Total Nuclear Potential Energy 111.60254646 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 20 20 8 8 + +--- Stop Module: seward at Fri Oct 7 14:33:29 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +--- Start Module: rasscf at Fri Oct 7 14:33:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:33:30 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + O4+ calculation RASSCF Energy: -294.85402103 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:29 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O' 1.41251 0.59672 0.00000 + 2 O" -1.41251 0.59672 0.00000 + 3 O' 1.41251 -0.59672 0.00000 + 4 O" -1.41251 -0.59672 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 111.602546 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-08 + Threshold for max MO rotation 0.200E-02 + Threshold for max BLB element 0.200E-02 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 1.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 13 1 -298.45069802 0.00E+00 0.54E-01* 7 9 1 -0.14E+00* 0.00 0.00 SX NO 0.00 + 2 1 13 1 -298.51116508 -0.60E-01* 0.13E-01* 2 4 3 0.48E-01* 0.00 0.00 SX NO 0.00 + 3 1 10 1 -298.51435401 -0.32E-02* -0.36E-02* 7 9 1 -0.11E-01* 0.00 0.00 SX NO 0.00 + 4 1 9 1 -298.51460173 -0.25E-03* -0.11E-02 1 3 3 -0.38E-02* 0.00 0.00 SX NO 0.00 + 5 1 8 1 -298.51462044 -0.19E-04* 0.26E-03 7 9 1 -0.11E-02 0.00 0.87 QN YES 0.00 + 6 1 7 1 -298.51462213 -0.17E-05* 0.64E-04 7 9 1 -0.18E-03 0.00 1.16 QN YES 0.00 + 7 1 6 1 -298.51462219 -0.67E-07* 0.10E-04 8 9 1 -0.33E-04 0.00 0.97 QN YES 0.00 + 8 1 5 1 -298.51462219 -0.14E-08* -0.18E-05 8 9 1 0.51E-05 0.00 0.87 QN YES 0.00 + 9 1 4 1 -298.51462219 -0.90E-10 -0.94E-06 4 6 2 -0.11E-05 0.00 1.18 QN YES 0.00 + Convergence after 9 iterations + 10 1 4 1 -298.51462219 -0.63E-11 -0.94E-06 4 6 2 -0.32E-06 0.00 1.18 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -298.514622 + conf/sym 22 44 Coeff Weight + 1 u0 uu 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 2: 1.000000 0.000000 + sym 4: 1.000000 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -298.51462219 + RASSCF energy for state 1 -298.51462219 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.133E-05 + Max non-diagonal density matrix element -0.943E-06 + Maximum BLB matrix element -0.323E-06 + (orbital pair 4, 6 in symmetry 2) + Norm of electronic gradient 0.799E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -298.51462219 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 + Energy -21.5133 -21.2301 -2.3875 -2.1736 -1.4361 -1.3506 -1.2335 -1.2151 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 O' 1s 0.0001 -1.0002 0.0002 -0.0003 0.0015 0.0023 0.0130 0.0011 + 2 O' 2s 0.0002 -0.0011 0.0081 -0.9311 0.0065 0.0114 -0.2821 -0.0013 + 3 O' *s -0.0002 0.0003 -0.0019 0.1597 -0.0092 -0.0179 -0.2178 -0.0083 + 4 O' 2px -0.0001 0.0000 -0.0026 0.0019 0.0175 0.1111 -0.0235 0.9046 + 5 O' *px 0.0002 -0.0001 0.0021 0.0009 0.0048 -0.0028 0.0000 -0.0177 + 6 O' 2py 0.0000 0.0026 -0.0025 0.3369 -0.0121 -0.0450 -0.9603 -0.0215 + 7 O' *py 0.0001 -0.0020 0.0014 -0.0932 0.0023 0.0077 0.1071 0.0041 + 8 O' *d2- 0.0000 0.0000 0.0002 -0.0003 -0.0007 -0.0060 0.0017 -0.0481 + 9 O' *d0 0.0000 -0.0002 -0.0002 0.0194 -0.0001 -0.0003 -0.0224 -0.0002 + 10 O' *d2+ 0.0000 -0.0003 0.0000 0.0316 -0.0009 -0.0038 -0.0397 -0.0015 + 11 O" 1s -1.0000 0.0000 0.0132 0.0005 0.0015 0.0029 0.0018 0.0039 + 12 O" 2s 0.0001 0.0002 0.9825 0.0122 -0.3607 0.0366 0.0142 0.0390 + 13 O" *s -0.0004 -0.0002 -0.2218 -0.0044 -0.1410 -0.0084 -0.0075 -0.0155 + 14 O" 2px 0.0000 0.0001 0.0037 -0.0033 -0.0363 -0.9337 0.0485 0.1600 + 15 O" *px 0.0000 -0.0002 0.0017 0.0003 0.0011 0.0584 -0.0115 -0.0178 + 16 O" 2py 0.0027 0.0000 -0.3614 -0.0051 -1.0002 0.0408 0.0119 0.0205 + 17 O" *py -0.0021 0.0001 0.1016 0.0010 0.1723 -0.0048 -0.0024 -0.0009 + 18 O" *d2- 0.0000 0.0000 -0.0004 0.0003 0.0011 0.0628 -0.0036 -0.0106 + 19 O" *d0 -0.0003 0.0000 -0.0212 -0.0001 -0.0237 0.0018 0.0004 0.0014 + 20 O" *d2+ -0.0001 0.0000 -0.0346 -0.0008 -0.0400 -0.0002 0.0001 -0.0016 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 5 7 8 + Energy -21.5121 -21.2291 -1.7809 -1.5953 0.0000 -0.1858 -0.0146 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000 + + 1 O' 1s 0.0000 -1.0004 -0.0001 -0.0064 -0.0014 -0.0012 0.0209 + 2 O' 2s -0.0001 -0.0018 -0.0150 -1.0038 -0.0105 0.0192 -0.5190 + 3 O' *s 0.0002 0.0039 -0.0001 -0.0816 0.0114 0.0659 -1.5283 + 4 O' 2px 0.0000 0.0000 0.0023 0.0035 -1.0906 -0.0177 -0.0013 + 5 O' *px -0.0001 0.0000 0.0000 0.0012 -0.0672 0.0154 -0.0008 + 6 O' 2py 0.0000 0.0027 -0.0042 -0.2937 -0.0045 -0.0158 0.8442 + 7 O' *py -0.0001 -0.0034 -0.0006 0.0702 -0.0030 -0.0660 1.3413 + 8 O' *d2- 0.0000 0.0000 0.0001 0.0000 -0.0063 0.0000 -0.0005 + 9 O' *d0 0.0000 0.0003 0.0000 -0.0069 -0.0007 -0.0004 -0.0103 + 10 O' *d2+ 0.0000 0.0005 -0.0006 -0.0141 0.0006 -0.0010 -0.0190 + 11 O" 1s 1.0002 0.0000 -0.0236 0.0013 -0.0026 -0.0006 0.0007 + 12 O" 2s 0.0006 0.0001 -1.0875 0.0255 -0.0268 0.5709 0.0194 + 13 O" *s -0.0030 -0.0003 -0.0058 -0.0032 0.0067 1.1949 0.0094 + 14 O" 2px 0.0000 0.0001 -0.0067 -0.0036 0.0638 0.0031 -0.0445 + 15 O" *px 0.0000 -0.0002 -0.0043 -0.0052 0.0168 -0.0071 0.0377 + 16 O" 2py -0.0028 0.0000 -0.3125 0.0072 -0.0080 -1.0265 -0.0728 + 17 O" *py 0.0033 0.0001 0.1095 -0.0043 0.0102 -0.9603 0.0231 + 18 O" *d2- 0.0000 0.0000 -0.0002 0.0001 0.0007 -0.0010 -0.0002 + 19 O" *d0 -0.0002 0.0000 -0.0083 0.0004 -0.0012 0.0188 0.0025 + 20 O" *d2+ -0.0007 0.0000 -0.0119 -0.0003 0.0019 0.0323 0.0048 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy -1.4106 -1.2107 + Occ. No. 2.0000 2.0000 + + 1 O' 2pz 0.0094 0.9217 + 2 O' *pz 0.0008 -0.0287 + 3 O' *d1- -0.0005 -0.0489 + 4 O' *d1+ -0.0004 -0.0005 + 5 O" 2pz 0.9906 -0.0187 + 6 O" *pz -0.1057 0.0049 + 7 O" *d1- -0.0540 0.0010 + 8 O" *d1+ 0.0014 0.0006 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.0000 1.0000 + + 1 O' 2pz 0.7809 -0.7837 + 2 O' *pz 0.0360 -0.0346 + 3 O' *d1- 0.0047 -0.0047 + 4 O' *d1+ -0.0005 0.0001 + 5 O" 2pz 0.8292 0.8354 + 6 O" *pz -0.0450 -0.0503 + 7 O" *d1- 0.0037 0.0038 + 8 O" *d1+ 0.0012 0.0007 + + Von Neumann Entropy (Root 1) = 1.50000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O' O" + 1s 2.0006 2.0003 + 2s 1.9295 2.0826 + 2px 1.4858 1.0497 + 2pz 1.5057 1.6102 + 2py 1.2668 1.3174 + *s -0.0404 -0.1802 + *px 0.0002 -0.0592 + *pz -0.0158 -0.1213 + *py -0.1748 -0.2391 + *d2+ 0.0136 0.0143 + *d1+ 0.0000 0.0000 + *d0 0.0045 0.0051 + *d1- 0.0101 0.0111 + *d2- 0.0099 0.0135 + Total 7.9957 7.5043 + + N-E 0.0043 0.4957 + + Total electronic charge= 31.000000 + + Total charge= 1.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 1.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -6.7359 Y= 0.0000 Z= 0.0000 Total= 6.7359 + Center of Charge (Ang) + X= -1.40237345 Y= 0.00000000 Z= 0.00000000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -7.8061 XY= 0.0000 XZ= 0.0000 YY= -17.0808 + YZ= 0.0000 ZZ= -18.4220 + In traceless form (Debye*Ang) + XX= 9.9453 XY= 0.0000 XZ= 0.0000 YY= -3.9667 + YZ= 0.0000 ZZ= -5.9786 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + O' O" + 1s 0.0000 0.0000 + 2s 0.0000 0.0000 + 2px 0.4777 0.0026 + 2pz 0.4859 0.5169 + 2py 0.0000 0.0000 + *s 0.0000 0.0000 + *px 0.0183 0.0007 + *pz 0.0135 -0.0173 + *py 0.0000 0.0001 + *d2+ 0.0000 0.0000 + *d1+ 0.0000 0.0000 + *d0 0.0000 0.0000 + *d1- 0.0006 0.0004 + *d2- 0.0006 0.0000 + Total 0.9966 0.5034 + + Total electronic spin= 3.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:33:31 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** Obsolete! use >>COPY command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** Obsolete! use >>LINK or >>LINK FORCE command +--- Start Module: rasscf at Fri Oct 7 14:33:32 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:33:33 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + O4+ calculation RASSCF Energy: -294.85402103 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:25 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O' 1.41251 0.59672 0.00000 + 2 O" -1.41251 0.59672 0.00000 + 3 O' 1.41251 -0.59672 0.00000 + 4 O" -1.41251 -0.59672 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 102.819078 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-08 + Threshold for max MO rotation 0.200E-02 + Threshold for max BLB element 0.200E-02 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + The MO-coefficients are taken from the file JOBOLD + Title:(No title given) + + Total molecular charge 1.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 7 1 -298.74265485 0.00E+00 -0.20E-01* 2 8 3 -0.24E-01* 0.06 0.00 SX NO 0.00 + 2 1 7 1 -298.74396686 -0.13E-02* -0.11E-01* 2 8 3 0.42E-02* 0.05 0.00 SX NO 0.00 + 3 1 7 1 -298.74402687 -0.60E-04* 0.27E-02* 4 5 2 0.13E-02 0.05 0.00 SX NO 0.00 + 4 1 6 1 -298.74403250 -0.56E-05* -0.20E-02 4 5 2 0.44E-03 0.05 0.00 SX NO 0.00 + 5 1 7 1 -298.74403332 -0.82E-06* -0.11E-02 4 5 2 0.22E-03 0.05 1.56 LS YES 0.00 + 6 1 7 1 -298.74403344 -0.12E-06* 0.60E-03 7 12 1 -0.19E-03 0.05 0.99 QN YES 0.00 + 7 1 7 1 -298.74403353 -0.84E-07* 0.15E-03 8 13 1 -0.55E-04 0.05 0.95 QN YES 0.00 + 8 1 5 1 -298.74403353 -0.54E-08* -0.10E-03 8 14 1 -0.12E-04 0.05 1.35 QN YES 0.00 + 9 1 4 1 -298.74403353 -0.71E-09 0.48E-05 8 13 1 0.37E-05 0.05 0.89 QN YES 0.00 + Convergence after 9 iterations + 10 1 4 1 -298.74403353 -0.26E-10 0.48E-05 1 3 3 -0.10E-05 0.05 0.89 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -298.744034 + conf/sym 22 44 Coeff Weight + 1 u0 uu 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 2: 1.000000 0.000000 + sym 4: 1.000000 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -298.74403353 + RASSCF energy for state 1 -298.74403353 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.839E-05 + Max non-diagonal density matrix element 0.481E-05 + Maximum BLB matrix element -0.103E-05 + (orbital pair 1, 3 in symmetry 3) + Norm of electronic gradient 0.318E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -298.74403353 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 + Energy -21.2770 -20.9190 -2.1520 -1.8598 -1.2016 -1.1155 -0.9222 -0.8977 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 O' 1s 0.0001 -1.0002 0.0002 -0.0007 0.0014 0.0020 0.0139 0.0030 + 2 O' 2s 0.0002 -0.0010 0.0060 -0.9328 0.0073 0.0171 -0.2676 0.0994 + 3 O' *s -0.0002 0.0003 -0.0016 0.1615 -0.0083 -0.0149 -0.2184 0.0182 + 4 O' 2px -0.0001 0.0001 -0.0026 0.0093 0.0100 0.0683 0.1902 0.8918 + 5 O' *px 0.0002 -0.0001 0.0021 0.0043 0.0047 -0.0035 -0.0008 -0.0212 + 6 O' 2py 0.0000 0.0026 -0.0018 0.3373 -0.0088 -0.0323 -0.9406 0.1989 + 7 O' *py 0.0001 -0.0020 0.0012 -0.0938 0.0020 0.0062 0.1064 -0.0170 + 8 O' *d2- 0.0000 0.0000 0.0002 -0.0011 -0.0002 -0.0035 -0.0071 -0.0482 + 9 O' *d0 0.0000 -0.0002 -0.0002 0.0193 0.0000 0.0000 -0.0216 0.0064 + 10 O' *d2+ 0.0000 -0.0003 0.0001 0.0319 -0.0007 -0.0034 -0.0395 0.0043 + 11 O" 1s -1.0000 0.0000 0.0130 0.0005 0.0017 0.0005 0.0032 0.0047 + 12 O" 2s 0.0000 0.0002 0.9819 0.0102 -0.3598 0.0049 0.0248 0.0401 + 13 O" *s -0.0004 -0.0002 -0.2209 -0.0042 -0.1427 -0.0018 -0.0139 -0.0199 + 14 O" 2px 0.0000 0.0001 0.0002 -0.0041 -0.0013 -0.9416 0.0632 0.1047 + 15 O" *px 0.0000 -0.0002 0.0004 0.0003 0.0004 0.0589 -0.0153 -0.0158 + 16 O" 2py 0.0027 0.0000 -0.3608 -0.0046 -1.0000 0.0031 0.0139 0.0133 + 17 O" *py -0.0021 0.0001 0.1016 0.0009 0.1704 -0.0001 -0.0023 0.0011 + 18 O" *d2- 0.0000 0.0000 -0.0001 0.0003 0.0001 0.0629 -0.0046 -0.0068 + 19 O" *d0 -0.0003 0.0000 -0.0211 0.0000 -0.0237 0.0002 0.0008 0.0014 + 20 O" *d2+ -0.0001 0.0000 -0.0346 -0.0008 -0.0398 -0.0001 -0.0006 -0.0022 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 5 6 7 + Energy -21.2757 -20.9180 -1.5465 -1.2820 0.0000 0.0000 0.0480 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000 + + 1 O' 1s 0.0000 -1.0004 0.0000 -0.0069 -0.0067 -0.0271 -0.0009 + 2 O' 2s -0.0001 -0.0018 -0.0109 -1.0051 -0.0559 -0.1445 0.0135 + 3 O' *s 0.0002 0.0039 0.0000 -0.0771 0.0404 0.1523 0.0470 + 4 O' 2px 0.0000 0.0002 0.0023 0.0201 -1.0754 0.2130 -0.0165 + 5 O' *px -0.0001 -0.0001 0.0000 0.0123 -0.0671 0.0051 0.0136 + 6 O' 2py 0.0000 0.0027 -0.0030 -0.2945 -0.0181 -0.0406 -0.0079 + 7 O' *py -0.0001 -0.0033 -0.0007 0.0685 0.0003 0.0228 -0.0482 + 8 O' *d2- 0.0000 0.0000 0.0001 0.0005 -0.0065 -0.0005 0.0000 + 9 O' *d0 0.0000 0.0003 0.0000 -0.0070 -0.0028 -0.0108 -0.0004 + 10 O' *d2+ 0.0000 0.0005 -0.0006 -0.0139 0.0026 0.0131 -0.0010 + 11 O" 1s 1.0002 0.0000 -0.0233 0.0013 -0.0037 -0.0050 -0.0012 + 12 O" 2s 0.0006 0.0001 -1.0859 0.0217 -0.0301 -0.0187 0.5700 + 13 O" *s -0.0030 -0.0003 -0.0060 -0.0036 0.0129 0.0345 1.2064 + 14 O" 2px 0.0000 0.0000 0.0005 -0.0070 0.1560 0.9758 -0.0007 + 15 O" *px 0.0000 -0.0002 -0.0002 -0.0062 0.0335 0.2277 0.0004 + 16 O" 2py -0.0028 0.0000 -0.3124 0.0062 -0.0093 -0.0078 -1.0212 + 17 O" *py 0.0033 0.0001 0.1076 -0.0043 0.0110 -0.0015 -0.9733 + 18 O" *d2- 0.0000 0.0000 0.0000 0.0000 0.0013 0.0082 -0.0001 + 19 O" *d0 -0.0002 0.0000 -0.0083 0.0004 -0.0015 -0.0018 0.0186 + 20 O" *d2+ -0.0007 0.0000 -0.0118 -0.0004 0.0023 0.0021 0.0318 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy -1.1758 -0.8973 + Occ. No. 2.0000 2.0000 + + 1 O' 2pz 0.0062 0.9232 + 2 O' *pz 0.0006 -0.0303 + 3 O' *d1- -0.0003 -0.0488 + 4 O' *d1+ -0.0004 -0.0033 + 5 O" 2pz 0.9890 -0.0157 + 6 O" *pz -0.1038 0.0052 + 7 O" *d1- -0.0538 0.0009 + 8 O" *d1+ 0.0001 0.0006 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.0000 1.0000 + + 1 O' 2pz 0.7816 -0.7842 + 2 O' *pz 0.0347 -0.0338 + 3 O' *d1- 0.0048 -0.0048 + 4 O' *d1+ -0.0022 0.0019 + 5 O" 2pz 0.8275 0.8345 + 6 O" *pz -0.0422 -0.0488 + 7 O" *d1- 0.0038 0.0039 + 8 O" *d1+ 0.0003 -0.0003 + + Von Neumann Entropy (Root 1) = 1.50000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O' O" + 1s 2.0006 2.0003 + 2s 1.9334 2.0797 + 2px 1.4773 1.0596 + 2pz 1.5076 1.6078 + 2py 1.2679 1.3164 + *s -0.0463 -0.1782 + *px -0.0031 -0.0572 + *pz -0.0177 -0.1188 + *py -0.1742 -0.2370 + *d2+ 0.0136 0.0142 + *d1+ 0.0000 0.0000 + *d0 0.0045 0.0051 + *d1- 0.0100 0.0111 + *d2- 0.0100 0.0134 + Total 7.9837 7.5163 + + N-E 0.0163 0.4837 + + Total electronic charge= 31.000000 + + Total charge= 1.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 1.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -6.1082 Y= 0.0000 Z= 0.0000 Total= 6.1082 + Center of Charge (Ang) + X= -1.27168937 Y= 0.00000000 Z= 0.00000000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -7.4738 XY= 0.0000 XZ= 0.0000 YY= -17.1288 + YZ= 0.0000 ZZ= -18.4273 + In traceless form (Debye*Ang) + XX= 10.3043 XY= 0.0000 XZ= 0.0000 YY= -4.1783 + YZ= 0.0000 ZZ= -6.1260 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + O' O" + 1s 0.0000 0.0000 + 2s 0.0006 0.0000 + 2px 0.4660 0.0124 + 2pz 0.4863 0.5161 + 2py 0.0002 0.0000 + *s -0.0003 0.0000 + *px 0.0182 0.0022 + *pz 0.0131 -0.0165 + *py 0.0000 0.0001 + *d2+ 0.0000 0.0000 + *d1+ 0.0000 0.0000 + *d0 0.0000 0.0000 + *d1- 0.0006 0.0005 + *d2- 0.0006 0.0000 + Total 0.9852 0.5148 + + Total electronic spin= 3.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:33:34 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>RM (or RM FORCE) command +--- Start Module: seward at Fri Oct 7 14:33:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:33:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + External field from 1 point(s) added to the one-electron Hamiltonian + + Title: + O4+ calculation RASSCF Energy: -294.85402103 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(xz) s(xy) C2(x) + a1 1 1 1 1 x + b1 1 -1 1 -1 y, xy, Rz + b2 1 1 -1 -1 z, xz, Ry + a2 1 -1 -1 1 yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:O.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O' 2.669258 1.127640 0.000000 1.412511 0.596721 0.000000 + 2 O' 2.669258 -1.127640 0.000000 1.412511 -0.596721 0.000000 + 3 O" -2.669258 1.127640 0.000000 -1.412511 0.596721 0.000000 + 4 O" -2.669258 -1.127640 0.000000 -1.412511 -0.596721 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O' 2 O' 3 O" 4 O" + 1 O' 0.000000 + 2 O' 2.255280 0.000000 + 3 O" 5.338516 5.795347 0.000000 + 4 O" 5.795347 5.338516 2.255280 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O' 2 O' 3 O" 4 O" + 1 O' 0.000000 + 2 O' 1.193443 0.000000 + 3 O" 2.825021 3.066765 0.000000 + 4 O" 3.066765 2.825021 1.193443 0.000000 + + External field specification in au + ================================== + x y z Z my(x) my(y) my(z + ) +-15.000000 0.000000 0.000000 4.000000 0.000000 0.000000 0.000000 + + + + Nuclear Potential Energy 102.81907832 au + + Nuclear-External Field Potential Energy 8.78346814 au + External Field Potential Energy 0.00000000 au + + + Total Nuclear Potential Energy 111.60254646 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 20 20 8 8 + +--- Stop Module: seward at Fri Oct 7 14:33:36 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +--- Start Module: rasscf at Fri Oct 7 14:33:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:33:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + O4+ calculation RASSCF Energy: -294.85402103 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:36 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O' 1.41251 0.59672 0.00000 + 2 O" -1.41251 0.59672 0.00000 + 3 O' 1.41251 -0.59672 0.00000 + 4 O" -1.41251 -0.59672 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 111.602546 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-08 + Threshold for max MO rotation 0.200E-02 + Threshold for max BLB element 0.200E-02 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 1.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 12 1 -298.45069802 0.00E+00 0.54E-01* 7 9 1 -0.14E+00* 0.00 0.00 SX NO 0.00 + 2 1 12 1 -298.51117997 -0.60E-01* 0.13E-01* 2 4 3 0.48E-01* 0.00 0.00 SX NO 0.00 + 3 1 10 1 -298.51435509 -0.32E-02* 0.36E-02* 7 9 1 -0.11E-01* 0.00 0.00 SX NO 0.00 + 4 1 9 1 -298.51460190 -0.25E-03* -0.11E-02 1 3 3 -0.38E-02* 0.00 0.00 SX NO 0.00 + 5 1 8 1 -298.51462047 -0.19E-04* 0.26E-03 7 9 1 -0.10E-02 0.00 0.87 QN YES 0.00 + 6 1 7 1 -298.51462213 -0.17E-05* 0.63E-04 7 9 1 -0.17E-03 0.00 1.15 QN YES 0.00 + 7 1 6 1 -298.51462219 -0.66E-07* -0.11E-04 8 9 1 0.35E-04 0.00 0.96 QN YES 0.00 + 8 1 5 1 -298.51462219 -0.16E-08* -0.19E-05 8 9 1 -0.51E-05 0.00 0.89 QN YES 0.00 + 9 1 4 1 -298.51462219 -0.90E-10 -0.99E-06 4 6 2 -0.12E-05 0.00 1.17 QN YES 0.00 + Convergence after 9 iterations + 10 1 4 1 -298.51462219 -0.63E-11 -0.99E-06 4 6 2 -0.33E-06 0.00 1.17 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -298.514622 + conf/sym 22 44 Coeff Weight + 1 u0 uu 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 2: 1.000000 0.000000 + sym 4: 1.000000 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -298.51462219 + RASSCF energy for state 1 -298.51462219 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.145E-05 + Max non-diagonal density matrix element -0.985E-06 + Maximum BLB matrix element -0.332E-06 + (orbital pair 4, 6 in symmetry 2) + Norm of electronic gradient 0.809E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -298.51462219 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 + Energy -21.5133 -21.2301 -2.3875 -2.1736 -1.4361 -1.3506 -1.2335 -1.2151 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 O' 1s 1.0000 0.0000 0.0132 -0.0005 0.0015 0.0029 -0.0018 -0.0039 + 2 O' 2s -0.0001 0.0002 0.9825 -0.0122 -0.3607 0.0366 -0.0142 -0.0390 + 3 O' *s 0.0004 -0.0002 -0.2218 0.0044 -0.1410 -0.0084 0.0075 0.0155 + 4 O' 2px 0.0000 -0.0001 -0.0037 -0.0033 0.0363 0.9337 0.0485 0.1600 + 5 O' *px 0.0000 0.0002 -0.0017 0.0003 -0.0011 -0.0584 -0.0115 -0.0178 + 6 O' 2py -0.0027 0.0000 -0.3614 0.0051 -1.0002 0.0408 -0.0119 -0.0205 + 7 O' *py 0.0021 0.0001 0.1016 -0.0010 0.1723 -0.0048 0.0024 0.0009 + 8 O' *d2- 0.0000 0.0000 0.0004 0.0003 -0.0011 -0.0628 -0.0036 -0.0106 + 9 O' *d0 0.0003 0.0000 -0.0212 0.0001 -0.0237 0.0018 -0.0004 -0.0014 + 10 O' *d2+ 0.0001 0.0000 -0.0346 0.0008 -0.0400 -0.0002 -0.0001 0.0016 + 11 O" 1s -0.0001 -1.0002 0.0002 0.0003 0.0015 0.0023 -0.0130 -0.0011 + 12 O" 2s -0.0002 -0.0011 0.0081 0.9311 0.0065 0.0114 0.2821 0.0013 + 13 O" *s 0.0002 0.0003 -0.0019 -0.1597 -0.0092 -0.0179 0.2178 0.0083 + 14 O" 2px -0.0001 0.0000 0.0026 0.0019 -0.0175 -0.1111 -0.0235 0.9046 + 15 O" *px 0.0002 0.0001 -0.0021 0.0009 -0.0048 0.0028 0.0000 -0.0177 + 16 O" 2py 0.0000 0.0026 -0.0025 -0.3369 -0.0121 -0.0450 0.9603 0.0215 + 17 O" *py -0.0001 -0.0020 0.0014 0.0932 0.0023 0.0077 -0.1071 -0.0041 + 18 O" *d2- 0.0000 0.0000 -0.0002 -0.0003 0.0007 0.0060 0.0017 -0.0481 + 19 O" *d0 0.0000 -0.0002 -0.0002 -0.0194 -0.0001 -0.0003 0.0224 0.0002 + 20 O" *d2+ 0.0000 -0.0003 0.0000 -0.0316 -0.0009 -0.0038 0.0397 0.0015 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 5 6 7 8 + Energy -21.5121 -21.2291 -1.7809 -1.5953 0.0000 0.0000 -0.1858 -0.0146 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000 0.0000 + + 1 O' 1s -1.0002 0.0000 -0.0236 -0.0013 -0.0026 0.0003 -0.0006 -0.0007 + 2 O' 2s -0.0006 0.0001 -1.0875 -0.0255 -0.0268 0.0080 0.5709 -0.0194 + 3 O' *s 0.0030 -0.0003 -0.0058 0.0032 0.0067 -0.0037 1.1950 -0.0095 + 4 O' 2px 0.0000 -0.0001 0.0067 -0.0036 -0.0638 0.9569 -0.0053 -0.0451 + 5 O' *px 0.0000 0.0002 0.0043 -0.0052 -0.0168 0.2745 0.0070 0.0379 + 6 O' 2py 0.0028 0.0000 -0.3125 -0.0072 -0.0080 0.0031 -1.0265 0.0729 + 7 O' *py -0.0033 0.0001 0.1095 0.0043 0.0102 0.0024 -0.9603 -0.0231 + 8 O' *d2- 0.0000 0.0000 0.0002 0.0001 -0.0007 0.0098 0.0010 -0.0002 + 9 O' *d0 0.0002 0.0000 -0.0083 -0.0004 -0.0012 0.0002 0.0188 -0.0025 + 10 O' *d2+ 0.0007 0.0000 -0.0119 0.0003 0.0019 0.0000 0.0323 -0.0048 + 11 O" 1s 0.0000 -1.0004 -0.0001 0.0064 -0.0014 0.0034 -0.0012 -0.0209 + 12 O" 2s 0.0001 -0.0018 -0.0150 1.0038 -0.0105 0.0419 0.0192 0.5190 + 13 O" *s -0.0002 0.0039 -0.0001 0.0816 0.0114 0.0046 0.0659 1.5283 + 14 O" 2px 0.0000 0.0000 -0.0023 0.0035 1.0906 0.1349 0.0175 -0.0012 + 15 O" *px -0.0001 0.0000 0.0000 0.0012 0.0672 -0.0340 -0.0155 -0.0011 + 16 O" 2py 0.0000 0.0027 -0.0042 0.2937 -0.0045 0.0105 -0.0158 -0.8442 + 17 O" *py 0.0001 -0.0034 -0.0006 -0.0702 -0.0030 -0.0295 -0.0661 -1.3413 + 18 O" *d2- 0.0000 0.0000 -0.0001 0.0000 0.0063 0.0006 0.0000 -0.0005 + 19 O" *d0 0.0000 0.0003 0.0000 0.0069 -0.0007 0.0009 -0.0004 0.0103 + 20 O" *d2+ 0.0000 0.0005 -0.0006 0.0141 0.0006 -0.0025 -0.0010 0.0190 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy -1.4106 -1.2107 + Occ. No. 2.0000 2.0000 + + 1 O' 2pz 0.9906 0.0187 + 2 O' *pz -0.1057 -0.0049 + 3 O' *d1- -0.0540 -0.0010 + 4 O' *d1+ -0.0014 0.0006 + 5 O" 2pz 0.0094 -0.9217 + 6 O" *pz 0.0008 0.0287 + 7 O" *d1- -0.0005 0.0489 + 8 O" *d1+ 0.0004 -0.0005 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.0000 1.0000 + + 1 O' 2pz 0.8292 -0.8354 + 2 O' *pz -0.0450 0.0503 + 3 O' *d1- 0.0037 -0.0038 + 4 O' *d1+ -0.0012 0.0007 + 5 O" 2pz 0.7809 0.7837 + 6 O" *pz 0.0360 0.0346 + 7 O" *d1- 0.0047 0.0047 + 8 O" *d1+ 0.0005 0.0001 + + Von Neumann Entropy (Root 1) = 1.50000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O' O" + 1s 2.0003 2.0006 + 2s 2.0826 1.9295 + 2px 1.0497 1.4858 + 2pz 1.6102 1.5057 + 2py 1.3174 1.2668 + *s -0.1802 -0.0404 + *px -0.0592 0.0002 + *pz -0.1213 -0.0158 + *py -0.2391 -0.1748 + *d2+ 0.0143 0.0136 + *d1+ 0.0000 0.0000 + *d0 0.0051 0.0045 + *d1- 0.0111 0.0101 + *d2- 0.0135 0.0099 + Total 7.5043 7.9957 + + N-E 0.4957 0.0043 + + Total electronic charge= 31.000000 + + Total charge= 1.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 1.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 6.7359 Y= 0.0000 Z= 0.0000 Total= 6.7359 + Center of Charge (Ang) + X= 1.40237347 Y= 0.00000000 Z= 0.00000000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -7.8061 XY= 0.0000 XZ= 0.0000 YY= -17.0808 + YZ= 0.0000 ZZ= -18.4220 + In traceless form (Debye*Ang) + XX= 9.9453 XY= 0.0000 XZ= 0.0000 YY= -3.9667 + YZ= 0.0000 ZZ= -5.9786 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + O' O" + 1s 0.0000 0.0000 + 2s 0.0000 0.0000 + 2px 0.0026 0.4777 + 2pz 0.5169 0.4859 + 2py 0.0000 0.0000 + *s 0.0000 0.0000 + *px 0.0007 0.0183 + *pz -0.0173 0.0135 + *py 0.0001 0.0000 + *d2+ 0.0000 0.0000 + *d1+ 0.0000 0.0000 + *d0 0.0000 0.0000 + *d1- 0.0004 0.0006 + *d2- 0.0000 0.0006 + Total 0.5034 0.9966 + + Total electronic spin= 3.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:33:38 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** Obsolete! use >>COPY command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** Obsolete! use >>LINK or >>LINK FORCE command +--- Start Module: rasscf at Fri Oct 7 14:33:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:33:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + O4+ calculation RASSCF Energy: -294.85402103 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:25 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O' 1.41251 0.59672 0.00000 + 2 O" -1.41251 0.59672 0.00000 + 3 O' 1.41251 -0.59672 0.00000 + 4 O" -1.41251 -0.59672 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 102.819078 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-08 + Threshold for max MO rotation 0.200E-02 + Threshold for max BLB element 0.200E-02 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + The MO-coefficients are taken from the file JOBOLD + Title:(No title given) + + Total molecular charge 1.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 7 1 -298.74264769 0.00E+00 0.24E-01* 2 8 3 -0.24E-01* 0.06 0.00 SX NO 0.00 + 2 1 7 1 -298.74396662 -0.13E-02* -0.11E-01* 2 8 3 0.42E-02* 0.06 0.00 SX NO 0.00 + 3 1 7 1 -298.74402673 -0.60E-04* 0.27E-02* 8 13 1 -0.13E-02 0.05 0.00 SX NO 0.00 + 4 1 6 1 -298.74403248 -0.57E-05* -0.20E-02 4 5 2 -0.44E-03 0.05 0.00 SX NO 0.00 + 5 1 7 1 -298.74403332 -0.84E-06* 0.17E-02 4 5 2 -0.22E-03 0.05 1.47 QN YES 0.00 + 6 1 7 1 -298.74403353 -0.21E-06* 0.93E-04 8 13 1 0.65E-04 0.05 0.94 QN YES 0.00 + 7 1 5 1 -298.74403353 -0.79E-08* -0.89E-04 8 14 1 -0.14E-04 0.05 1.22 QN YES 0.00 + 8 1 4 1 -298.74403353 -0.86E-09 -0.23E-04 3 6 2 -0.27E-05 0.05 1.12 QN YES 0.00 + Convergence after 8 iterations + 9 1 4 1 -298.74403353 -0.28E-10 -0.23E-04 8 13 1 -0.96E-06 0.05 1.12 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -298.744034 + conf/sym 22 44 Coeff Weight + 1 u0 uu 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 2: 1.000000 0.000000 + sym 4: 1.000000 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 38 + Spin quantum number 1.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 8 4 2 0 + Active orbitals 0 2 0 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 2 0 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 14 6 6 + Deleted orbitals 0 0 0 0 + Number of basis functions 20 20 8 8 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -298.74403353 + RASSCF energy for state 1 -298.74403353 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.363E-04 + Max non-diagonal density matrix element -0.231E-04 + Maximum BLB matrix element -0.963E-06 + (orbital pair 8, 13 in symmetry 1) + Norm of electronic gradient 0.288E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -298.74403353 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 + Energy -21.2770 -20.9190 -2.1520 -1.8598 -1.2016 -1.1155 -0.9222 -0.8977 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 O' 1s 1.0000 0.0000 0.0130 -0.0005 0.0017 0.0005 -0.0032 -0.0047 + 2 O' 2s 0.0000 0.0002 0.9819 -0.0102 -0.3598 0.0049 -0.0248 -0.0401 + 3 O' *s 0.0004 -0.0002 -0.2209 0.0042 -0.1427 -0.0018 0.0139 0.0199 + 4 O' 2px 0.0000 -0.0001 -0.0002 -0.0041 0.0013 0.9416 0.0632 0.1047 + 5 O' *px 0.0000 0.0002 -0.0004 0.0003 -0.0004 -0.0589 -0.0153 -0.0158 + 6 O' 2py -0.0027 0.0000 -0.3608 0.0046 -1.0000 0.0031 -0.0139 -0.0133 + 7 O' *py 0.0021 0.0001 0.1016 -0.0009 0.1704 -0.0001 0.0023 -0.0011 + 8 O' *d2- 0.0000 0.0000 0.0001 0.0003 -0.0001 -0.0629 -0.0046 -0.0068 + 9 O' *d0 0.0003 0.0000 -0.0211 0.0000 -0.0237 0.0002 -0.0008 -0.0014 + 10 O' *d2+ 0.0001 0.0000 -0.0346 0.0008 -0.0398 -0.0001 0.0006 0.0022 + 11 O" 1s -0.0001 -1.0002 0.0002 0.0007 0.0014 0.0020 -0.0139 -0.0030 + 12 O" 2s -0.0002 -0.0010 0.0060 0.9328 0.0073 0.0171 0.2676 -0.0994 + 13 O" *s 0.0002 0.0003 -0.0016 -0.1615 -0.0083 -0.0149 0.2184 -0.0182 + 14 O" 2px -0.0001 -0.0001 0.0026 0.0093 -0.0100 -0.0683 0.1902 0.8918 + 15 O" *px 0.0002 0.0001 -0.0021 0.0043 -0.0047 0.0035 -0.0008 -0.0212 + 16 O" 2py 0.0000 0.0026 -0.0018 -0.3373 -0.0088 -0.0323 0.9406 -0.1989 + 17 O" *py -0.0001 -0.0020 0.0012 0.0938 0.0020 0.0062 -0.1064 0.0170 + 18 O" *d2- 0.0000 0.0000 -0.0002 -0.0011 0.0002 0.0035 -0.0071 -0.0482 + 19 O" *d0 0.0000 -0.0002 -0.0002 -0.0193 0.0000 0.0000 0.0216 -0.0064 + 20 O" *d2+ 0.0000 -0.0003 0.0001 -0.0319 -0.0007 -0.0034 0.0395 -0.0043 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 5 7 + Energy -21.2757 -20.9180 -1.5465 -1.2820 0.0000 0.0480 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 + + 1 O' 1s -1.0002 0.0000 -0.0233 -0.0013 -0.0037 -0.0012 + 2 O' 2s -0.0006 0.0001 -1.0859 -0.0217 -0.0301 0.5700 + 3 O' *s 0.0030 -0.0003 -0.0060 0.0036 0.0129 1.2064 + 4 O' 2px 0.0000 0.0000 -0.0005 -0.0070 -0.1560 -0.0006 + 5 O' *px 0.0000 0.0002 0.0002 -0.0062 -0.0335 -0.0004 + 6 O' 2py 0.0028 0.0000 -0.3124 -0.0062 -0.0093 -1.0212 + 7 O' *py -0.0033 0.0001 0.1076 0.0043 0.0110 -0.9734 + 8 O' *d2- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0001 + 9 O' *d0 0.0002 0.0000 -0.0083 -0.0004 -0.0015 0.0186 + 10 O' *d2+ 0.0007 0.0000 -0.0118 0.0004 0.0023 0.0318 + 11 O" 1s 0.0000 -1.0004 0.0000 0.0069 -0.0067 -0.0009 + 12 O" 2s 0.0001 -0.0018 -0.0109 1.0051 -0.0559 0.0136 + 13 O" *s -0.0002 0.0039 0.0000 0.0771 0.0404 0.0469 + 14 O" 2px 0.0000 -0.0002 -0.0023 0.0201 1.0754 0.0163 + 15 O" *px -0.0001 0.0001 0.0000 0.0123 0.0671 -0.0136 + 16 O" 2py 0.0000 0.0027 -0.0030 0.2945 -0.0181 -0.0079 + 17 O" *py 0.0001 -0.0033 -0.0007 -0.0685 0.0003 -0.0482 + 18 O" *d2- 0.0000 0.0000 -0.0001 0.0005 0.0065 0.0000 + 19 O" *d0 0.0000 0.0003 0.0000 0.0070 -0.0028 -0.0004 + 20 O" *d2+ 0.0000 0.0005 -0.0006 0.0139 0.0026 -0.0010 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy -1.1758 -0.8973 + Occ. No. 2.0000 2.0000 + + 1 O' 2pz 0.9890 0.0157 + 2 O' *pz -0.1038 -0.0052 + 3 O' *d1- -0.0538 -0.0009 + 4 O' *d1+ -0.0001 0.0006 + 5 O" 2pz 0.0062 -0.9232 + 6 O" *pz 0.0006 0.0303 + 7 O" *d1- -0.0003 0.0488 + 8 O" *d1+ 0.0004 -0.0033 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.0000 1.0000 + + 1 O' 2pz 0.8275 -0.8345 + 2 O' *pz -0.0422 0.0488 + 3 O' *d1- 0.0038 -0.0039 + 4 O' *d1+ -0.0003 -0.0003 + 5 O" 2pz 0.7816 0.7842 + 6 O" *pz 0.0347 0.0338 + 7 O" *d1- 0.0048 0.0048 + 8 O" *d1+ 0.0022 0.0019 + + Von Neumann Entropy (Root 1) = 1.50000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O' O" + 1s 2.0003 2.0006 + 2s 2.0797 1.9334 + 2px 1.0596 1.4773 + 2pz 1.6078 1.5076 + 2py 1.3164 1.2679 + *s -0.1782 -0.0463 + *px -0.0572 -0.0031 + *pz -0.1188 -0.0177 + *py -0.2370 -0.1742 + *d2+ 0.0142 0.0136 + *d1+ 0.0000 0.0000 + *d0 0.0051 0.0045 + *d1- 0.0111 0.0100 + *d2- 0.0134 0.0100 + Total 7.5163 7.9837 + + N-E 0.4837 0.0163 + + Total electronic charge= 31.000000 + + Total charge= 1.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 1.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 6.1082 Y= 0.0000 Z= 0.0000 Total= 6.1082 + Center of Charge (Ang) + X= 1.27168915 Y= 0.00000000 Z= 0.00000000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -7.4738 XY= 0.0000 XZ= 0.0000 YY= -17.1288 + YZ= 0.0000 ZZ= -18.4273 + In traceless form (Debye*Ang) + XX= 10.3043 XY= 0.0000 XZ= 0.0000 YY= -4.1783 + YZ= 0.0000 ZZ= -6.1260 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + O' O" + 1s 0.0000 0.0000 + 2s 0.0000 0.0006 + 2px 0.0124 0.4660 + 2pz 0.5161 0.4863 + 2py 0.0000 0.0002 + *s 0.0000 -0.0003 + *px 0.0022 0.0182 + *pz -0.0165 0.0131 + *py 0.0001 0.0000 + *d2+ 0.0000 0.0000 + *d1+ 0.0000 0.0000 + *d0 0.0000 0.0000 + *d1- 0.0005 0.0006 + *d2- 0.0000 0.0006 + Total 0.5148 0.9852 + + Total electronic spin= 3.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:33:41 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +*** Existing file JOB001 +*** Existing file JOB002 +--- Start Module: rassi at Fri Oct 7 14:33:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSI with 2000 MB of memory + at 14:33:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ******************************************************************************** + * * + * General data section * + * * + ******************************************************************************** + + Specific data for JOBIPH file JOB001 + ------------------------------------- + + Header from SEWARD: + O4+ calculation RASSCF Energy: -294.85402103 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:25 2016 + + CASSCF title (first line only): + (No title given) + + STATE IRREP: 2 + SPIN MULTIPLICITY: 4 + ACTIVE ELECTRONS: 3 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 2 + Specific data for JOBIPH file JOB002 + ------------------------------------- + + Header from SEWARD: + O4+ calculation RASSCF Energy: -294.85402103 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:25 2016 + + CASSCF title (first line only): + (No title given) + + STATE IRREP: 2 + SPIN MULTIPLICITY: 4 + ACTIVE ELECTRONS: 3 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 2 + + The following data are common to all the states: + ------------------------------------------------ + + NR of irreps: 4 + + Total No./Irrep + Irrep 1 2 3 4 + a1 b1 b2 a2 + + INACTIVE 14 8 4 2 0 + ACTIVE 4 0 2 0 2 + SECONDARY 38 12 14 6 6 + BASIS 56 20 20 8 8 + ( NOTE: Frozen counts as inactive, deleted as secondary.) + THIS IS A CASSCF WAVE FUNCTION. + THE CI EXPANSION TYPE IS:GENERAL + THE ACTIVE SPACE IS SUBDIVIDED INTO: + RAS1 0 0 0 0 0 + RAS2 4 0 2 0 2 + RAS3 0 0 0 0 0 + + MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR + S, UNLESS ZERO BY SYMMETRY. + (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper + ator) + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + A Hamiltonian matrix over spin-free states will be computed. + + EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED + SO coupling elements will be added. + EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED + MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + + Nr of states: 2 + + State: 1 2 + JobIph: 1 2 + Root nr: 1 1 + + HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: + (Computed by RASSI) + + -298.74403353 + -98.37913551 -298.74403353 + + OVERLAP MATRIX FOR THE ORIGINAL STATES: + + 1.00000000 + 0.32927299 1.00000000 + + Total energies (spin-free): + RASSI State 1 Total energy: -298.75215412 + RASSI State 2 Total energy: -298.72793984 + + + + **************************************************************************************************** + * * + * Spin-free section * + * * + **************************************************************************************************** + + + + SPIN-FREE ENERGIES: + + SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -298.75215412 0.000000 0.000 + 2 -298.72793984 0.658904 5314.421 + + Dipole transition strengths: + ---------------------------- + for osc. strength at least 0.10000000E-07 + + To From Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) + Total A (sec-1) + ----------------------------------------------------------------------- + -------------------- + 1 2 0.10456351 1969848.7 0.0000000 0.0000000 1969848.7 + ----------------------------------------------------------------------- + -------------------- + + + **************************************************************************************************** + * * + * Special properties section * + * * + **************************************************************************************************** + + +--- Stop Module: rassi at Fri Oct 7 14:33:42 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:33:43 2016 /rc=0 --- +--- Module auto spent 19 seconds diff --git a/test/examples/test032.input.out b/test/examples/test032.input.out new file mode 100644 index 0000000000000000000000000000000000000000..b79eab1f0a0ebbd3602ab252a90c37bd23971bbb --- /dev/null +++ b/test/examples/test032.input.out @@ -0,0 +1,3551 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test032.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test032.input.10448 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:33:43 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + TiCl C2 r(Ti-Cl) + 4.6000 + Molecule + Symmetry + XY + Basis set + Cl.ECP.Barandiaran.7s7p1d.3s4p1d.7e-CG-AIMP-SO. / inline + 7.000000 2 + 7 3 + 1624.206760 + 240.4285120 + 53.24486840 + 4.946716500 + 2.324416250 + .4905502010 + .1773858390 + .004739567470 / + .031842847200 / + .094806068900 / + -.312804805000 / + -.275363899000 / + .0 .713439129000 / + .0 .0 .475413978000 / + 7 4 + 92.97652070 + 21.13118850 + 6.008378930 + .7000661990 + .2638039870 + .9954937270E-01 + .4900000000E-01 + -1.84439911D-02 / + -8.74630901D-02 / + -1.82583701D-01 / + 4.29951570D-01 / + 0. 5.02339390D-01 / + 0. 0. 1.98211306D-01 / + 0. 0. 0. 1.000 / + 1 1 + .5140000000 + 1.000000000000 + M1 + 9 + 243528.2400 + 26351.96000 + 4889.395300 + 1187.063900 + 345.2973000 + 109.4725300 + 30.68129500 + 11.40798600 + 4.760681700 + .017430648571 + .027528717143 + .053943637143 + .100170490000 + .163089857143 + .180702942857 + .287916442857 + .460338614286 + .137450081429 + M2 + 0 + COREREP + 1.0 + PROJOP + 1 + 8 2 + 210.615620 21.3540210 + 3929.000000 + 705.3000000 + 196.1000000 + 67.33000000 + 25.84000000 + 7.423000000 + 3.157000000 + 1.300000000 + .018581161000 .005141034900 + .093893853000 .028493392000 + .279931590000 .088917562000 + .451789300000 .201292530000 + .285603100000 .162635910000 + .027470973000 -.398034810000 + -.006334092300 -.621600190000 + .001429809800 -.135748510000 + 7 1 + 16.1543760 + 329.0000000 + 84.77000000 + 29.74000000 + 12.03100000 + 5.226000000 + 2.357000000 + .9951000000 + .007763960700 + .046290121000 + .156586320000 + .323457100000 + .402593980000 + .236866150000 + .034840559000 + Spectral Representation Operator + Valence primitive basis + Exchange + 1stOrder Relativistic Correction + CLQR-2P + End of Spectral Representation Operator + Cl 0.0000 0.0000 0.0000 + End Of Basis + Basis set + Ti.ECP.Barandiaran.9s6p6d3f.3s4p4d1f.10e-CG-AIMP-SO. / inline + 10.000000 3 + 9 3 + 2866.391570 + 419.2789180 + 92.74846200 + 8.663369800 + 3.459088960 + 1.463062870 + .5588778320 + .7828337980E-01 + .3025153260E-01 + -.001342063290 / + -.009074569810 / + -.027639455000 / + .117151695000 / + .083918874900 / + -.194231014000 / + -.357246998000 / + .0 .684717752000 / + .0 .0 .460793422000 / + 6 4 + 190.3145320 + 43.67077230 + 12.85323600 + 1.491738830 + .4988432200 + .7300000000E-01 + -1.98111195D-02 / + -1.02100229D-01 / + -2.35035036D-01 / + 0. 6.14288957D-01 / + 0. 0. 4.77307856D-01 / + 0. 0. 0. 1.000 / + 6 4 + 23.51654780 + 6.330513980 + 2.070363400 + .6865646910 + .2093152700 + .7200000000E-01 + 2.82563621D-02 / + 1.37382127D-01 / + 3.52539574D-01 / + 0. 4.86566792D-01 / + 0. 0. 3.31855310D-01 / + 0. 0. 0. 1.0000 / + 3 1 + 1.3935308 + 0.4997522 + 0.2139998 + 0.1737857 / + 0.5973381 / + 0.3929396 / + M1 + 10 + 265900.0000 + 31760.00000 + 6351.000000 + 1595.300000 + 473.7000000 + 147.5100000 + 43.10000000 + 17.14700000 + 3.561000000 + 1.463900000 + .015863687000 + .023180023000 + .044827762000 + .082762486000 + .128275860000 + .137594620000 + .271557800000 + .313587050000 + .109200410000 + .073150294000 + M2 + 0 + COREREP + 1.0 + PROJOP + 1 + 10 3 + 369.039460 43.3198950 5.81154180 + 6908.000000 + 1218.900000 + 335.1000000 + 114.5600000 + 44.26000000 + 12.48000000 + 5.280000000 + 1.791000000 + .8609000000 + .3714000000 + .018567774000 .005418750400 .001956537600 + .093488432000 .030302941000 .010823446000 + .281334090000 .094507837000 .034632122000 + .451380950000 .216628090000 .080705233000 + .285569290000 .163246990000 .066706506000 + .028321321000 -.485793510000 -.256200260000 + -.009238411000 -.602352120000 -.499801640000 + .004368424600 -.080741968000 .241368470000 + -.002425073600 .013436823000 .756195570000 + .000796693160 -.003236153700 .253283210000 + 6 1 + 35.6586150 + 454.0000000 + 115.9000000 + 40.08000000 + 15.79000000 + 6.648000000 + 2.731000000 + .012199963000 + .071836821000 + .231613020000 + .424397130000 + .371255800000 + .085547308000 + Spectral Representation Operator + Valence primitive basis + Exchange + 1stOrder Relativistic Correction + TIQR3F-3S + End of Spectral Representation Operator + Ti 0.00000 0.00000 4.6000 + End Of Basis + >>COPY $MOLCAS/Test/input/test032.RasOrb INPORB + &RASSCF &END + Title + TiCl C2 CASSCF [Ti3d, Ti4s, Ti4p-pi] 4Sig-.ave + Symmetry + 1 + Spin + 4 + nActEl + 3 0 0 + Inactive + 3 4 + Ras2 + 4 4 + LumOrb + MAXORB + 20 + Ciroot + 7 20 + 1 2 3 4 5 6 7 + 1 1 1 1 1 1 1 + Iterations + 40 20 + Levshft + 1.0 + Prwf + 0.01 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:33:44 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:33:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals modified with ECP contributions + Two-Electron Repulsion integrals + + Title: + TiCl C2 r(Ti-Cl) + 4.6000 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the z-axis + + + Character Table for C2 + + E C2(z) + a 1 1 xy, Rz, z, I + b 1 -1 x, y, xz, Ry, yz, Rx + + Symmetry adaptation a la MOLECULE. + + + Basis set label:CL.ECP.BARANDIARAN.7S7P1D.3S4P1D.7E-CG-AIMP-SO...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 17.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 3 X + p 7 4 X + d 1 1 X + + Effective Core Potential specification: + ======================================= + + Number of M1 terms: 9 + + Projection basis set + Shell nPrim nBasis + s 8 2 + p 7 1 + + Spectral Resolvent Operators : + Exchange + Mass-Velocity + Darwin 1-electron contact term + + Spectral Resolvent basis set + Shell nPrim + s 7 + p 7 + d 1 + Basis set label:TI.ECP.BARANDIARAN.9S6P6D3F.3S4P4D1F.10E-CG-AIMP-SO...... + + Valence basis set: + ================== + Associated Effective Charge 10.000000 au + Associated Actual Charge 22.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 6 4 X + d 6 4 X + f 3 1 X + + Effective Core Potential specification: + ======================================= + + Number of M1 terms: 10 + + Projection basis set + Shell nPrim nBasis + s 10 3 + p 6 1 + + Spectral Resolvent Operators : + Exchange + Mass-Velocity + Darwin 1-electron contact term + + Spectral Resolvent basis set + Shell nPrim + s 9 + p 6 + d 6 + f 3 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 CL 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 TI 0.000000 0.000000 4.600000 0.000000 0.000000 2.434215 + + + Nuclear Potential Energy 15.21739130 au + + + Basis set specifications : + Symmetry species a b + Basis functions 32 30 + +--- Stop Module: seward at Fri Oct 7 14:33:45 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 14:33:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:33:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + TiCl C2 r(Ti-Cl) + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:44 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 CL 0.00000 0.00000 0.00000 + 2 TI 0.00000 0.00000 2.43422 + -------------------------------------------- + Nuclear repulsion energy = 15.217391 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 14 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 7 + Number of active orbitals 8 + Number of secondary orbitals 47 + Spin quantum number 1.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a b + Frozen orbitals 0 0 + Inactive orbitals 3 4 + Active orbitals 4 4 + RAS1 orbitals 0 0 + RAS2 orbitals 4 4 + RAS3 orbitals 0 0 + Secondary orbitals 25 22 + Deleted orbitals 0 0 + Number of basis functions 32 30 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 28 + Number of determinants 28 + Number of root(s) required 7 + CI roots used 1 2 3 4 5 6 7 + weights 0.143 0.143 0.143 0.143 0.143 0.143 0.143 + highest root included in the CI 20 + max. size of the explicit Hamiltonian 28 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 40 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.100E+01 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 20 0 -52.45274942 0.00E+00 -0.18E+00* 6 24 1 -0.19E+00* 1.14 0.00 SX NO 0.02 + 2 1 22 0 -52.55767535 -0.10E+00* 0.94E-01 6 24 1 -0.99E-01* 1.03 0.00 SX NO 0.03 + 3 1 18 0 -52.59685948 -0.39E-01* 0.96E-01 6 24 1 -0.46E-01* 1.00 0.00 SX NO 0.04 + 4 1 13 0 -52.61640961 -0.20E-01* 0.85E-01 6 8 1 0.38E-01* 0.99 0.00 SX NO 0.03 + 5 1 18 0 -52.62804648 -0.12E-01* 0.92E-01 6 8 1 0.30E-01* 0.98 2.50 LS YES 0.05 + 6 1 11 0 -52.63684495 -0.88E-02* 0.90E-01 6 8 1 0.20E-01* 0.97 2.34 LS YES 0.04 + 7 1 10 0 -52.64105130 -0.42E-02* 0.53E-01 6 24 1 0.16E-01* 0.96 1.41 QN YES 0.05 + 8 1 10 0 -52.64296206 -0.19E-02* 0.39E-01 6 24 1 0.11E-01* 0.96 1.84 LS YES 0.04 + 9 1 10 0 -52.64346489 -0.50E-03* 0.14E-01 6 24 1 0.76E-02* 0.96 1.15 QN YES 0.04 + 10 1 10 0 -52.64389424 -0.43E-03* 0.89E-02 7 8 1 -0.32E-02* 0.96 1.68 LS YES 0.04 + 11 1 9 0 -52.64397855 -0.84E-04* 0.11E-01 6 24 1 -0.34E-02* 0.96 1.05 QN YES 0.11 + 12 1 9 0 -52.64406583 -0.87E-04* 0.15E-01 6 24 1 -0.23E-02* 0.96 2.50 LS YES 0.04 + 13 1 9 0 -52.64413587 -0.70E-04* 0.17E-01 1 29 1 -0.15E-02* 0.96 1.63 QN YES 0.04 + 14 1 9 0 -52.64416890 -0.33E-04* 0.10E-01 1 25 1 0.64E-03* 0.96 1.35 QN YES 0.03 + 15 1 8 0 -52.64417750 -0.86E-05* 0.11E-01 6 24 1 0.42E-03* 0.96 1.69 QN YES 0.04 + 16 1 8 0 -52.64418405 -0.65E-05* 0.11E-01 1 29 1 0.32E-03* 0.96 1.52 QN YES 0.04 + 17 1 8 0 -52.64418870 -0.47E-05* 0.11E-01 1 25 1 -0.34E-03* 0.96 1.69 QN YES 0.04 + 18 1 8 0 -52.64419222 -0.35E-05* 0.58E-02 6 14 1 -0.29E-03* 0.96 1.48 QN YES 0.07 + 19 1 7 0 -52.64419370 -0.15E-05* 0.19E-02 3 8 1 0.20E-03* 0.96 1.45 QN YES 0.05 + 20 1 7 0 -52.64419415 -0.45E-06* 0.34E-03 3 8 1 0.16E-03* 0.96 1.33 QN YES 0.05 + 21 1 5 0 -52.64419426 -0.11E-06* 0.20E-03 3 8 1 0.93E-04 0.96 1.52 QN YES 0.11 + 22 1 6 0 -52.64419431 -0.43E-07* 0.16E-03 3 8 1 0.35E-04 0.96 1.47 QN YES 0.04 + 23 1 5 0 -52.64419432 -0.14E-07* -0.89E-04 3 7 1 -0.16E-04 0.96 1.40 QN YES 0.05 + 24 1 5 0 -52.64419432 -0.36E-08 -0.22E-04 3 7 1 -0.11E-04 0.96 1.33 QN YES 0.04 + Convergence after 24 iterations + 25 1 5 0 -52.64419433 -0.71E-09 -0.22E-04 3 7 1 -0.75E-05 0.96 1.33 QN YES 0.05 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.01 for root 1 + energy= -52.676349 + conf/sym 1111 2222 Coeff Weight + 2 uu0u 0000 0.58533 0.34261 + 6 u000 u0u0 -0.01097 0.00012 + 9 u000 0u0u 0.01097 0.00012 + 13 0u00 0uu0 -0.01097 0.00012 + 14 0u00 u00u -0.01097 0.00012 + 17 00u0 uu00 0.02468 0.00061 + 18 00u0 u0u0 0.03192 0.00102 + 21 00u0 0u0u 0.03192 0.00102 + 22 00u0 00uu 0.01118 0.00012 + 23 000u uu00 -0.78784 0.62069 + 24 000u u0u0 -0.12877 0.01658 + 27 000u 0u0u -0.12877 0.01658 + 28 000u 00uu 0.01685 0.00028 + + printout of CI-coefficients larger than 0.01 for root 2 + energy= -52.667529 + conf/sym 1111 2222 Coeff Weight + 3 u0uu 0000 -0.99977 0.99954 + 19 00u0 0uu0 -0.01092 0.00012 + 20 00u0 u00u -0.01092 0.00012 + + printout of CI-coefficients larger than 0.01 for root 3 + energy= -52.667529 + conf/sym 1111 2222 Coeff Weight + 4 0uuu 0000 -0.99977 0.99954 + 18 00u0 u0u0 0.01092 0.00012 + 21 00u0 0u0u -0.01092 0.00012 + + printout of CI-coefficients larger than 0.01 for root 4 + energy= -52.632001 + conf/sym 1111 2222 Coeff Weight + 1 uuu0 0000 0.06092 0.00371 + 2 uu0u 0000 0.80826 0.65329 + 6 u000 u0u0 0.02781 0.00077 + 9 u000 0u0u -0.02781 0.00077 + 13 0u00 0uu0 0.02781 0.00077 + 14 0u00 u00u 0.02781 0.00077 + 17 00u0 uu00 -0.02350 0.00055 + 18 00u0 u0u0 -0.02700 0.00073 + 21 00u0 0u0u -0.02700 0.00073 + 22 00u0 00uu -0.01025 0.00011 + 23 000u uu00 0.56997 0.32487 + 24 000u u0u0 0.07724 0.00597 + 27 000u 0u0u 0.07724 0.00597 + 28 000u 00uu -0.03142 0.00099 + + printout of CI-coefficients larger than 0.01 for root 5 + energy= -52.630345 + conf/sym 1111 2222 Coeff Weight + 7 u000 0uu0 0.01498 0.00022 + 8 u000 u00u -0.01498 0.00022 + 11 0u00 uu00 -0.98589 0.97197 + 12 0u00 u0u0 0.07604 0.00578 + 15 0u00 0u0u 0.07604 0.00578 + 16 0u00 00uu 0.12016 0.01444 + 19 00u0 0uu0 -0.02306 0.00053 + 20 00u0 u00u -0.02306 0.00053 + 25 000u 0uu0 -0.01509 0.00023 + 26 000u u00u -0.01509 0.00023 + + printout of CI-coefficients larger than 0.01 for root 6 + energy= -52.630345 + conf/sym 1111 2222 Coeff Weight + 5 u000 uu00 -0.98589 0.97197 + 6 u000 u0u0 0.07604 0.00578 + 9 u000 0u0u 0.07604 0.00578 + 10 u000 00uu 0.12016 0.01444 + 13 0u00 0uu0 -0.01498 0.00022 + 14 0u00 u00u 0.01498 0.00022 + 18 00u0 u0u0 -0.02306 0.00053 + 21 00u0 0u0u 0.02306 0.00053 + 24 000u u0u0 -0.01509 0.00023 + 27 000u 0u0u 0.01509 0.00023 + + printout of CI-coefficients larger than 0.01 for root 7 + energy= -52.605264 + conf/sym 1111 2222 Coeff Weight + 1 uuu0 0000 -0.84856 0.72005 + 2 uu0u 0000 0.04198 0.00176 + 6 u000 u0u0 0.01814 0.00033 + 9 u000 0u0u -0.01814 0.00033 + 13 0u00 0uu0 0.01814 0.00033 + 14 0u00 u00u 0.01814 0.00033 + 17 00u0 uu00 0.51855 0.26890 + 18 00u0 u0u0 -0.02174 0.00047 + 21 00u0 0u0u -0.02174 0.00047 + 22 00u0 00uu -0.04725 0.00223 + 23 000u uu00 0.05294 0.00280 + 24 000u u0u0 -0.02891 0.00084 + 27 000u 0u0u -0.02891 0.00084 + 28 000u 00uu -0.01781 0.00032 + + printout of CI-coefficients larger than 0.01 for root 8 + energy= -52.565496 + conf/sym 1111 2222 Coeff Weight + 1 uuu0 0000 0.52423 0.27481 + 2 uu0u 0000 -0.02683 0.00072 + 6 u000 u0u0 0.02938 0.00086 + 9 u000 0u0u -0.02938 0.00086 + 13 0u00 0uu0 0.02938 0.00086 + 14 0u00 u00u 0.02938 0.00086 + 17 00u0 uu00 0.82979 0.68855 + 18 00u0 u0u0 -0.07486 0.00560 + 21 00u0 0u0u -0.07486 0.00560 + 22 00u0 00uu -0.10927 0.01194 + 23 000u uu00 0.01720 0.00030 + 24 000u u0u0 -0.06403 0.00410 + 27 000u 0u0u -0.06403 0.00410 + 28 000u 00uu -0.02874 0.00083 + + printout of CI-coefficients larger than 0.01 for root 9 + energy= -52.406315 + conf/sym 1111 2222 Coeff Weight + 7 u000 0uu0 -0.50000 0.25000 + 8 u000 u00u -0.50000 0.25000 + 12 0u00 u0u0 -0.50000 0.25000 + 15 0u00 0u0u 0.50000 0.25000 + + printout of CI-coefficients larger than 0.01 for root 10 + energy= -52.406315 + conf/sym 1111 2222 Coeff Weight + 6 u000 u0u0 0.50000 0.25000 + 9 u000 0u0u -0.50000 0.25000 + 13 0u00 0uu0 -0.50000 0.25000 + 14 0u00 u00u -0.50000 0.25000 + + printout of CI-coefficients larger than 0.01 for root 11 + energy= -52.399360 + conf/sym 1111 2222 Coeff Weight + 7 u000 0uu0 0.42208 0.17815 + 8 u000 u00u 0.42208 0.17816 + 12 0u00 u0u0 -0.42208 0.17815 + 15 0u00 0u0u 0.42208 0.17815 + 19 00u0 0uu0 0.35467 0.12579 + 20 00u0 u00u -0.35467 0.12579 + 25 000u 0uu0 0.13380 0.01790 + 26 000u u00u -0.13380 0.01790 + + printout of CI-coefficients larger than 0.01 for root 12 + energy= -52.397934 + conf/sym 1111 2222 Coeff Weight + 7 u000 0uu0 0.62376 0.38907 + 8 u000 u00u -0.62376 0.38907 + 19 00u0 0uu0 0.30861 0.09524 + 20 00u0 u00u 0.30861 0.09524 + 25 000u 0uu0 0.12517 0.01567 + 26 000u u00u 0.12517 0.01567 + + printout of CI-coefficients larger than 0.01 for root 13 + energy= -52.397934 + conf/sym 1111 2222 Coeff Weight + 13 0u00 0uu0 0.62376 0.38907 + 14 0u00 u00u -0.62376 0.38907 + 18 00u0 u0u0 -0.30861 0.09524 + 21 00u0 0u0u 0.30861 0.09524 + 24 000u u0u0 -0.12517 0.01567 + 27 000u 0u0u 0.12517 0.01567 + + printout of CI-coefficients larger than 0.01 for root 14 + energy= -52.376599 + conf/sym 1111 2222 Coeff Weight + 2 uu0u 0000 0.03349 0.00112 + 6 u000 u0u0 -0.49608 0.24610 + 9 u000 0u0u 0.49608 0.24610 + 13 0u00 0uu0 -0.49608 0.24610 + 14 0u00 u00u -0.49608 0.24610 + 17 00u0 uu00 0.08101 0.00656 + 18 00u0 u0u0 0.03734 0.00139 + 21 00u0 0u0u 0.03734 0.00139 + 22 00u0 00uu 0.01629 0.00027 + 23 000u uu00 0.04791 0.00230 + 24 000u u0u0 0.03305 0.00109 + 27 000u 0u0u 0.03305 0.00109 + 28 000u 00uu 0.01866 0.00035 + + printout of CI-coefficients larger than 0.01 for root 15 + energy= -52.345234 + conf/sym 1111 2222 Coeff Weight + 3 u0uu 0000 0.01749 0.00031 + 7 u000 0uu0 0.31365 0.09837 + 8 u000 u00u -0.31365 0.09837 + 11 0u00 uu00 0.05966 0.00356 + 12 0u00 u0u0 0.07041 0.00496 + 15 0u00 0u0u 0.07041 0.00496 + 16 0u00 00uu 0.03694 0.00136 + 19 00u0 0uu0 -0.46309 0.21445 + 20 00u0 u00u -0.46309 0.21445 + 25 000u 0uu0 -0.42379 0.17960 + 26 000u u00u -0.42379 0.17960 + + printout of CI-coefficients larger than 0.01 for root 16 + energy= -52.345234 + conf/sym 1111 2222 Coeff Weight + 4 0uuu 0000 -0.01749 0.00031 + 5 u000 uu00 0.05966 0.00356 + 6 u000 u0u0 0.07041 0.00496 + 9 u000 0u0u 0.07041 0.00496 + 10 u000 00uu 0.03694 0.00136 + 13 0u00 0uu0 -0.31365 0.09837 + 14 0u00 u00u 0.31365 0.09837 + 18 00u0 u0u0 -0.46309 0.21445 + 21 00u0 0u0u 0.46309 0.21445 + 24 000u u0u0 -0.42379 0.17960 + 27 000u 0u0u 0.42379 0.17960 + + printout of CI-coefficients larger than 0.01 for root 17 + energy= -52.330786 + conf/sym 1111 2222 Coeff Weight + 7 u000 0uu0 0.24444 0.05975 + 8 u000 u00u 0.24444 0.05975 + 12 0u00 u0u0 -0.24444 0.05975 + 15 0u00 0u0u 0.24444 0.05975 + 19 00u0 0uu0 -0.40691 0.16557 + 20 00u0 u00u 0.40691 0.16557 + 25 000u 0uu0 -0.46360 0.21493 + 26 000u u00u 0.46360 0.21493 + + printout of CI-coefficients larger than 0.01 for root 18 + energy= -52.290955 + conf/sym 1111 2222 Coeff Weight + 7 u000 0uu0 0.09921 0.00984 + 8 u000 u00u -0.09921 0.00984 + 11 0u00 uu00 0.01783 0.00032 + 12 0u00 u0u0 0.07104 0.00505 + 15 0u00 0u0u 0.07104 0.00505 + 19 00u0 0uu0 -0.42514 0.18074 + 20 00u0 u00u -0.42514 0.18074 + 25 000u 0uu0 0.55150 0.30415 + 26 000u u00u 0.55150 0.30415 + + printout of CI-coefficients larger than 0.01 for root 19 + energy= -52.290955 + conf/sym 1111 2222 Coeff Weight + 5 u000 uu00 -0.01783 0.00032 + 6 u000 u0u0 -0.07104 0.00505 + 9 u000 0u0u -0.07104 0.00505 + 13 0u00 0uu0 0.09921 0.00984 + 14 0u00 u00u -0.09921 0.00984 + 18 00u0 u0u0 0.42514 0.18074 + 21 00u0 0u0u -0.42514 0.18074 + 24 000u u0u0 -0.55150 0.30415 + 27 000u 0u0u 0.55150 0.30415 + + printout of CI-coefficients larger than 0.01 for root 20 + energy= -52.281444 + conf/sym 1111 2222 Coeff Weight + 7 u000 0uu0 -0.10998 0.01210 + 8 u000 u00u -0.10998 0.01210 + 12 0u00 u0u0 0.10998 0.01210 + 15 0u00 0u0u -0.10998 0.01210 + 19 00u0 0uu0 0.45677 0.20864 + 20 00u0 u00u -0.45677 0.20864 + 25 000u 0uu0 -0.51689 0.26717 + 26 000u u00u 0.51689 0.26717 + + Natural orbitals and occupation numbers for root 1 + sym 1: 0.342851 0.342851 0.002017 0.997502 + sym 2: 0.654978 0.654978 0.002412 0.002412 + + Natural orbitals and occupation numbers for root 2 + sym 1: 0.999709 0.000042 0.999791 0.999542 + sym 2: 0.000249 0.000249 0.000209 0.000209 + + Natural orbitals and occupation numbers for root 3 + sym 1: 0.000042 0.999709 0.999791 0.999542 + sym 2: 0.000249 0.000249 0.000209 0.000209 + + Natural orbitals and occupation numbers for root 4 + sym 1: 0.658549 0.658549 0.004788 0.992117 + sym 2: 0.339142 0.339142 0.003856 0.003856 + + Natural orbitals and occupation numbers for root 5 + sym 1: 0.000503 0.997979 0.001572 0.000054 + sym 2: 0.983246 0.983246 0.016701 0.016701 + + Natural orbitals and occupation numbers for root 6 + sym 1: 0.997979 0.000503 0.001572 0.000054 + sym 2: 0.983246 0.983246 0.016701 0.016701 + + Natural orbitals and occupation numbers for root 7 + sym 1: 0.722474 0.722474 0.992167 0.006517 + sym 2: 0.274137 0.274137 0.004046 0.004046 + + Natural orbitals and occupation numbers for root 8 + sym 1: 0.277258 0.277258 0.986678 0.009870 + sym 2: 0.704432 0.704432 0.020036 0.020036 + + Natural orbitals and occupation numbers for root 9 + sym 1: 0.500000 0.500000 0.000000 0.000000 + sym 2: 0.500000 0.500000 0.500000 0.500000 + + Natural orbitals and occupation numbers for root 10 + sym 1: 0.500000 0.500000 0.000000 0.000000 + sym 2: 0.500000 0.500000 0.500000 0.500000 + + Natural orbitals and occupation numbers for root 11 + sym 1: 0.356309 0.356309 0.287382 0.000000 + sym 2: 0.500001 0.499999 0.499999 0.500001 + + Natural orbitals and occupation numbers for root 12 + sym 1: 0.778160 0.000029 0.221828 0.000017 + sym 2: 0.499993 0.499995 0.499991 0.499988 + + Natural orbitals and occupation numbers for root 13 + sym 1: 0.000029 0.778160 0.221828 0.000017 + sym 2: 0.499994 0.499994 0.499990 0.499989 + + Natural orbitals and occupation numbers for root 14 + sym 1: 0.493359 0.493359 0.014911 0.000694 + sym 2: 0.506562 0.506562 0.492277 0.492277 + + Natural orbitals and occupation numbers for root 15 + sym 1: 0.197055 0.014838 0.788413 0.000306 + sym 2: 0.506736 0.506736 0.492957 0.492958 + + Natural orbitals and occupation numbers for root 16 + sym 1: 0.014838 0.197055 0.788413 0.000306 + sym 2: 0.506736 0.506736 0.492958 0.492958 + + Natural orbitals and occupation numbers for root 17 + sym 1: 0.119499 0.119499 0.000000 0.761001 + sym 2: 0.500000 0.500000 0.500000 0.500000 + + Natural orbitals and occupation numbers for root 18 + sym 1: 0.019760 0.010452 0.000075 0.969863 + sym 2: 0.501695 0.501694 0.498230 0.498230 + + Natural orbitals and occupation numbers for root 19 + sym 1: 0.010452 0.019760 0.000075 0.969863 + sym 2: 0.501695 0.501695 0.498230 0.498230 + + Natural orbitals and occupation numbers for root 20 + sym 1: 0.024191 0.024191 0.000000 0.951617 + sym 2: 0.500000 0.500000 0.500000 0.500000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 14 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 7 + Number of active orbitals 8 + Number of secondary orbitals 47 + Spin quantum number 1.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a b + Frozen orbitals 0 0 + Inactive orbitals 3 4 + Active orbitals 4 4 + RAS1 orbitals 0 0 + RAS2 orbitals 4 4 + RAS3 orbitals 0 0 + Secondary orbitals 25 22 + Deleted orbitals 0 0 + Number of basis functions 32 30 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 28 + Number of determinants 28 + Number of root(s) required 7 + CI roots used 1 2 3 4 5 6 7 + weights 0.143 0.143 0.143 0.143 0.143 0.143 0.143 + highest root included in the CI 20 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -52.64419433 + RASSCF energy for state 1 -52.67634942 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.470E-04 + Max non-diagonal density matrix element -0.218E-04 + Maximum BLB matrix element -0.747E-05 + (orbital pair 3, 7 in symmetry 1) + Norm of electronic gradient 0.869E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -52.67634942 + RASSCF root number 2 Total energy = -52.66752855 + RASSCF root number 3 Total energy = -52.66752855 + RASSCF root number 4 Total energy = -52.63200054 + RASSCF root number 5 Total energy = -52.63034453 + RASSCF root number 6 Total energy = -52.63034453 + RASSCF root number 7 Total energy = -52.60526415 + RASSCF root number 8 Total energy = -52.56549589 + RASSCF root number 9 Total energy = -52.40631470 + RASSCF root number 10 Total energy = -52.40631470 + RASSCF root number 11 Total energy = -52.39936044 + RASSCF root number 12 Total energy = -52.39793406 + RASSCF root number 13 Total energy = -52.39793406 + RASSCF root number 14 Total energy = -52.37659883 + RASSCF root number 15 Total energy = -52.34523446 + RASSCF root number 16 Total energy = -52.34523446 + RASSCF root number 17 Total energy = -52.33078564 + RASSCF root number 18 Total energy = -52.29095475 + RASSCF root number 19 Total energy = -52.29095475 + RASSCF root number 20 Total energy = -52.28144391 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 + Energy -1.7730 -0.9975 -0.4325 0.0000 0.0000 0.0000 0.0000 0.1189 + Occ. No. 2.0000 2.0000 2.0000 0.5317 0.5317 0.4289 0.5706 0.0000 + + 1 CL 3s -0.0154 0.5299 -0.0571 0.0000 0.0000 0.0262 -0.0273 0.0770 + 2 CL *s -0.0181 0.6779 -0.0851 0.0000 0.0000 0.0274 -0.0359 0.0605 + 3 CL *s -0.0122 0.4483 -0.0730 0.0000 0.0000 0.0557 -0.0234 0.3311 + 4 CL 3pz -0.0088 0.0162 0.4022 0.0000 0.0000 0.0574 -0.0545 -0.0242 + 5 CL *pz -0.0106 0.0209 0.4388 0.0000 0.0000 0.0970 -0.0658 0.0843 + 6 CL *pz -0.0030 -0.0098 0.2296 0.0000 0.0000 0.0718 -0.0466 -0.5964 + 7 CL *pz 0.0008 -0.0080 -0.0137 0.0000 0.0000 -0.0165 0.0244 1.0473 + 8 CL *d2- 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 0.0000 0.0000 + 9 CL *d0 -0.0059 0.0090 0.0311 0.0000 0.0000 -0.0091 -0.0047 0.0081 + 10 CL *d2+ 0.0000 0.0000 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 + 11 TI 4s 0.0013 0.0457 0.1389 0.0000 0.0000 -0.0208 0.4321 0.2339 + 12 TI *s 0.0089 0.0609 0.1701 0.0000 0.0000 -0.0296 0.7663 1.0846 + 13 TI *s -0.0018 0.0087 -0.0353 0.0000 0.0000 -0.0929 0.2681 -1.7286 + 14 TI *pz 0.3145 0.0228 0.0326 0.0000 0.0000 0.0302 -0.0357 -0.0239 + 15 TI *pz 0.6103 0.0499 0.0807 0.0000 0.0000 0.0790 -0.0903 -0.0527 + 16 TI *pz 0.4737 0.0305 0.0326 0.0000 0.0000 0.0228 -0.0437 -0.0707 + 17 TI *pz 0.0153 -0.0522 -0.0656 0.0000 0.0000 -0.2432 0.3997 0.4532 + 18 TI 3d2- 0.0000 0.0000 0.0000 0.0000 0.4285 0.0000 0.0000 0.0000 + 19 TI *d2- 0.0000 0.0000 0.0000 0.0000 0.4716 0.0000 0.0000 0.0000 + 20 TI *d2- 0.0000 0.0000 0.0000 0.0000 0.3516 0.0000 0.0000 0.0000 + 21 TI *d2- 0.0000 0.0000 0.0000 0.0000 0.0609 0.0000 0.0000 0.0000 + 22 TI 3d0 0.0029 0.0096 0.0381 0.0000 0.0000 -0.4209 -0.0828 -0.0412 + 23 TI *d0 0.0025 0.0121 0.0461 0.0000 0.0000 -0.4546 -0.0918 -0.0345 + 24 TI *d0 0.0040 0.0198 0.0613 0.0000 0.0000 -0.3346 -0.0699 -0.0756 + 25 TI *d0 0.0000 0.0155 -0.0002 0.0000 0.0000 -0.0527 -0.0019 0.2364 + 26 TI 3d2+ 0.0000 0.0000 0.0000 0.4285 0.0000 0.0000 0.0000 0.0000 + 27 TI *d2+ 0.0000 0.0000 0.0000 0.4716 0.0000 0.0000 0.0000 0.0000 + 28 TI *d2+ 0.0000 0.0000 0.0000 0.3516 0.0000 0.0000 0.0000 0.0000 + 29 TI *d2+ 0.0000 0.0000 0.0000 0.0609 0.0000 0.0000 0.0000 0.0000 + 30 TI *f2- 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 + 31 TI *f0 -0.0009 -0.0079 -0.0138 0.0000 0.0000 -0.0097 0.0030 -0.0015 + 32 TI *f2+ 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 + + + + Molecular orbitals for symmetry species 2: b + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -1.7729 -1.7729 -0.4005 -0.4005 0.0000 0.0000 0.0000 0.0000 0.1421 0.1421 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.4578 0.4578 0.0107 0.0107 0.0000 0.0000 + + 1 CL 3px 0.0000 -0.0014 0.0000 0.4110 0.0468 0.0000 0.0000 -0.0091 0.0000 -0.1195 + 2 CL *px 0.0000 -0.0011 0.0000 0.4576 0.0594 0.0000 0.0000 -0.0104 0.0000 0.0229 + 3 CL *px 0.0000 -0.0024 0.0000 0.2485 0.0707 0.0000 0.0000 0.0982 0.0000 -1.1797 + 4 CL *px 0.0000 0.0048 0.0000 -0.0058 0.0060 0.0000 0.0000 0.0671 0.0000 1.7011 + 5 CL 3py 0.0014 0.0000 -0.4110 0.0000 0.0000 0.0468 0.0091 0.0000 -0.1195 0.0000 + 6 CL *py 0.0011 0.0000 -0.4576 0.0000 0.0000 0.0594 0.0104 0.0000 0.0229 0.0000 + 7 CL *py 0.0024 0.0000 -0.2485 0.0000 0.0000 0.0707 -0.0982 0.0000 -1.1797 0.0000 + 8 CL *py -0.0048 0.0000 0.0058 0.0000 0.0000 0.0060 -0.0671 0.0000 1.7011 0.0000 + 9 CL *d1- 0.0017 0.0000 -0.0233 0.0000 0.0000 -0.0118 0.0236 0.0000 -0.0004 0.0000 + 10 CL *d1+ 0.0000 -0.0017 0.0000 0.0233 -0.0118 0.0000 0.0000 -0.0236 0.0000 -0.0004 + 11 TI *px 0.0000 -0.3145 0.0000 -0.0116 -0.0182 0.0000 0.0000 -0.0420 0.0000 -0.0097 + 12 TI *px 0.0000 -0.6092 0.0000 -0.0269 -0.0479 0.0000 0.0000 -0.1034 0.0000 -0.0219 + 13 TI *px 0.0000 -0.4775 0.0000 -0.0171 -0.0148 0.0000 0.0000 -0.0641 0.0000 -0.0172 + 14 TI *px 0.0000 -0.0190 0.0000 0.0584 0.1912 0.0000 0.0000 0.5498 0.0000 -0.0453 + 15 TI *py 0.3145 0.0000 0.0116 0.0000 0.0000 -0.0182 0.0420 0.0000 -0.0097 0.0000 + 16 TI *py 0.6092 0.0000 0.0269 0.0000 0.0000 -0.0479 0.1034 0.0000 -0.0219 0.0000 + 17 TI *py 0.4775 0.0000 0.0171 0.0000 0.0000 -0.0148 0.0641 0.0000 -0.0172 0.0000 + 18 TI *py 0.0190 0.0000 -0.0584 0.0000 0.0000 0.1912 -0.5498 0.0000 -0.0453 0.0000 + 19 TI 3d1- 0.0003 0.0000 0.0216 0.0000 0.0000 0.4009 0.3910 0.0000 0.0261 0.0000 + 20 TI *d1- 0.0009 0.0000 0.0232 0.0000 0.0000 0.4422 0.2935 0.0000 0.0273 0.0000 + 21 TI *d1- 0.0019 0.0000 0.0421 0.0000 0.0000 0.3550 -0.2859 0.0000 0.0035 0.0000 + 22 TI *d1- -0.0017 0.0000 0.0237 0.0000 0.0000 0.1317 -0.5146 0.0000 -0.2490 0.0000 + 23 TI 3d1+ 0.0000 -0.0003 0.0000 -0.0216 0.4009 0.0000 0.0000 -0.3910 0.0000 0.0261 + 24 TI *d1+ 0.0000 -0.0009 0.0000 -0.0232 0.4422 0.0000 0.0000 -0.2935 0.0000 0.0273 + 25 TI *d1+ 0.0000 -0.0019 0.0000 -0.0421 0.3550 0.0000 0.0000 0.2859 0.0000 0.0035 + 26 TI *d1+ 0.0000 0.0017 0.0000 -0.0237 0.1317 0.0000 0.0000 0.5146 0.0000 -0.2490 + 27 TI *f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 28 TI *f1- -0.0010 0.0000 -0.0136 0.0000 0.0000 0.0126 -0.0670 0.0000 -0.0042 0.0000 + 29 TI *f1+ 0.0000 0.0010 0.0000 0.0136 0.0126 0.0000 0.0000 0.0670 0.0000 -0.0042 + 30 TI *f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Von Neumann Entropy (Root 1) = 2.46113 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6711 0.0000 + 3pz 0.6547 0.0000 + 3py 0.6711 0.0000 + 4s 0.0000 -0.0087 + 3d2+ 0.0000 0.1051 + 3d1+ 0.0000 0.2246 + 3d0 0.0000 0.0155 + 3d1- 0.0000 0.2246 + 3d2- 0.0000 0.1051 + *s 1.9023 0.8945 + *px 1.2499 2.0409 + *pz 1.1659 2.2591 + *py 1.2499 2.0409 + *d2+ 0.0000 0.2377 + *d1+ 0.0022 0.4647 + *d0 0.0041 0.1043 + *d1- 0.0022 0.4647 + *d2- 0.0000 0.2377 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0040 + *f0 0.0000 0.0058 + *f1- 0.0000 0.0040 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5756 9.4244 + + N-E -0.5756 0.5756 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.7332 Total= 4.7332 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.1611 XY= 0.0000 XZ= 0.0000 YY= -28.1611 + YZ= 0.0000 ZZ= -36.3611 + In traceless form (Debye*Ang) + XX= 4.1000 XY= 0.0000 XZ= 0.0000 YY= 4.1000 + YZ= 0.0000 ZZ= -8.2000 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0026 0.0000 + 3pz 0.0057 0.0000 + 3py 0.0026 0.0000 + 4s 0.0000 -0.0055 + 3d2+ 0.0000 0.1051 + 3d1+ 0.0000 0.2228 + 3d0 0.0000 0.0092 + 3d1- 0.0000 0.2228 + 3d2- 0.0000 0.1051 + *s 0.0006 0.7766 + *px 0.0025 0.0100 + *pz 0.0077 0.1809 + *py 0.0025 0.0100 + *d2+ 0.0000 0.2377 + *d1+ 0.0003 0.4190 + *d0 0.0000 0.0242 + *d1- 0.0003 0.4190 + *d2- 0.0000 0.2377 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0000 + *f0 0.0000 0.0001 + *f1- 0.0000 0.0000 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0251 2.9749 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 2) = 1.50653 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6684 0.0000 + 3pz 0.6598 0.0000 + 3py 0.6684 0.0000 + 4s 0.0000 -0.0087 + 3d2+ 0.0000 0.3066 + 3d1+ 0.0000 0.0019 + 3d0 0.0000 0.3102 + 3d1- 0.0000 0.0019 + 3d2- 0.0000 0.0000 + *s 1.9032 0.8995 + *px 1.2474 2.0309 + *pz 1.1774 2.3321 + *py 1.2474 2.0309 + *d2+ 0.0001 0.6930 + *d1+ 0.0019 0.0459 + *d0 0.0050 0.7126 + *d1- 0.0019 0.0459 + *d2- 0.0000 0.0000 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0039 + *f0 0.0000 0.0062 + *f1- 0.0000 0.0039 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5830 9.4170 + + N-E -0.5830 0.5830 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.1250 Total= 4.1250 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.3763 XY= 0.0000 XZ= 0.0000 YY= -28.3763 + YZ= 0.0000 ZZ= -38.8782 + In traceless form (Debye*Ang) + XX= 5.2510 XY= 0.0000 XZ= 0.0000 YY= 5.2510 + YZ= 0.0000 ZZ= -10.5019 + + Mulliken spin population Analysis for root number: 2 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0000 0.0000 + 3pz 0.0108 0.0000 + 3py 0.0000 0.0000 + 4s 0.0000 -0.0055 + 3d2+ 0.0000 0.3066 + 3d1+ 0.0000 0.0001 + 3d0 0.0000 0.3039 + 3d1- 0.0000 0.0001 + 3d2- 0.0000 0.0000 + *s 0.0015 0.7815 + *px 0.0000 0.0001 + *pz 0.0193 0.2539 + *py 0.0000 0.0001 + *d2+ 0.0001 0.6930 + *d1+ 0.0000 0.0003 + *d0 0.0009 0.6325 + *d1- 0.0000 0.0003 + *d2- 0.0000 0.0000 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0000 + *f0 0.0000 0.0005 + *f1- 0.0000 0.0000 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0325 2.9675 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 3) = 1.50653 + + + Mulliken population Analysis for root number: 3 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6684 0.0000 + 3pz 0.6598 0.0000 + 3py 0.6684 0.0000 + 4s 0.0000 -0.0087 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0000 0.0019 + 3d0 0.0000 0.3102 + 3d1- 0.0000 0.0019 + 3d2- 0.0000 0.3066 + *s 1.9032 0.8995 + *px 1.2474 2.0309 + *pz 1.1774 2.3321 + *py 1.2474 2.0309 + *d2+ 0.0000 0.0000 + *d1+ 0.0019 0.0459 + *d0 0.0050 0.7126 + *d1- 0.0019 0.0459 + *d2- 0.0001 0.6930 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0039 + *f0 0.0000 0.0062 + *f1- 0.0000 0.0039 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 7.5830 9.4170 + + N-E -0.5830 0.5830 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 3 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.1250 Total= 4.1250 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.3763 XY= 0.0000 XZ= 0.0000 YY= -28.3763 + YZ= 0.0000 ZZ= -38.8782 + In traceless form (Debye*Ang) + XX= 5.2510 XY= 0.0000 XZ= 0.0000 YY= 5.2510 + YZ= 0.0000 ZZ= -10.5019 + + Mulliken spin population Analysis for root number: 3 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0000 0.0000 + 3pz 0.0108 0.0000 + 3py 0.0000 0.0000 + 4s 0.0000 -0.0055 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0000 0.0001 + 3d0 0.0000 0.3039 + 3d1- 0.0000 0.0001 + 3d2- 0.0000 0.3066 + *s 0.0015 0.7815 + *px 0.0000 0.0001 + *pz 0.0193 0.2539 + *py 0.0000 0.0001 + *d2+ 0.0000 0.0000 + *d1+ 0.0000 0.0003 + *d0 0.0009 0.6325 + *d1- 0.0000 0.0003 + *d2- 0.0001 0.6930 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0000 + *f0 0.0000 0.0005 + *f1- 0.0000 0.0000 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 0.0325 2.9675 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 4) = 2.48097 + + + Mulliken population Analysis for root number: 4 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6698 0.0000 + 3pz 0.6541 0.0000 + 3py 0.6698 0.0000 + 4s 0.0000 -0.0087 + 3d2+ 0.0000 0.2019 + 3d1+ 0.0000 0.1135 + 3d0 0.0000 0.0232 + 3d1- 0.0000 0.1135 + 3d2- 0.0000 0.2019 + *s 1.9023 0.8824 + *px 1.2487 2.0384 + *pz 1.1653 2.2443 + *py 1.2487 2.0384 + *d2+ 0.0001 0.4565 + *d1+ 0.0021 0.2665 + *d0 0.0041 0.1221 + *d1- 0.0021 0.2665 + *d2- 0.0001 0.4565 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0040 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0040 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5692 9.4308 + + N-E -0.5692 0.5692 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 4 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 5.0074 Total= 5.0074 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.6170 XY= 0.0000 XZ= 0.0000 YY= -28.6170 + YZ= 0.0000 ZZ= -34.5388 + In traceless form (Debye*Ang) + XX= 2.9609 XY= 0.0000 XZ= 0.0000 YY= 2.9609 + YZ= 0.0000 ZZ= -5.9217 + + Mulliken spin population Analysis for root number: 4 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0014 0.0000 + 3pz 0.0051 0.0000 + 3py 0.0014 0.0000 + 4s 0.0000 -0.0055 + 3d2+ 0.0000 0.2019 + 3d1+ 0.0000 0.1117 + 3d0 0.0000 0.0169 + 3d1- 0.0000 0.1117 + 3d2- 0.0000 0.2019 + *s 0.0006 0.7644 + *px 0.0014 0.0076 + *pz 0.0072 0.1661 + *py 0.0014 0.0076 + *d2+ 0.0001 0.4565 + *d1+ 0.0002 0.2208 + *d0 0.0000 0.0421 + *d1- 0.0002 0.2208 + *d2- 0.0001 0.4565 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0001 + *f0 0.0000 0.0001 + *f1- 0.0000 0.0001 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0187 2.9813 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 5) = 1.63448 + + + Mulliken population Analysis for root number: 5 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6721 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6721 0.0000 + 4s 0.0000 -0.0033 + 3d2+ 0.0000 0.0002 + 3d1+ 0.0000 0.2400 + 3d0 0.0000 0.0067 + 3d1- 0.0000 0.2400 + 3d2- 0.0000 0.3060 + *s 1.9017 0.1182 + *px 1.2519 2.0966 + *pz 1.1582 2.0782 + *py 1.2519 2.0966 + *d2+ 0.0000 0.0003 + *d1+ 0.0029 0.7318 + *d0 0.0041 0.0809 + *d1- 0.0029 0.7318 + *d2- 0.0001 0.6918 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0047 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0047 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 7.5690 9.4310 + + N-E -0.5690 0.5690 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 5 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 6.6176 Total= 6.6176 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -25.3222 XY= 0.0000 XZ= 0.0000 YY= -25.3222 + YZ= 0.0000 ZZ= -28.8270 + In traceless form (Debye*Ang) + XX= 1.7524 XY= 0.0000 XZ= 0.0000 YY= 1.7524 + YZ= 0.0000 ZZ= -3.5049 + + Mulliken spin population Analysis for root number: 5 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0036 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0036 0.0000 + 4s 0.0000 0.0000 + 3d2+ 0.0000 0.0002 + 3d1+ 0.0000 0.2382 + 3d0 0.0000 0.0004 + 3d1- 0.0000 0.2382 + 3d2- 0.0000 0.3060 + *s 0.0000 0.0003 + *px 0.0045 0.0657 + *pz 0.0000 0.0000 + *py 0.0045 0.0657 + *d2+ 0.0000 0.0003 + *d1+ 0.0011 0.6862 + *d0 0.0000 0.0009 + *d1- 0.0011 0.6862 + *d2- 0.0001 0.6918 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0007 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0007 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 0.0185 2.9815 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 6) = 1.63448 + + + Mulliken population Analysis for root number: 6 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6721 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6721 0.0000 + 4s 0.0000 -0.0033 + 3d2+ 0.0000 0.3060 + 3d1+ 0.0000 0.2400 + 3d0 0.0000 0.0067 + 3d1- 0.0000 0.2400 + 3d2- 0.0000 0.0002 + *s 1.9017 0.1182 + *px 1.2519 2.0966 + *pz 1.1582 2.0782 + *py 1.2519 2.0966 + *d2+ 0.0001 0.6918 + *d1+ 0.0029 0.7318 + *d0 0.0041 0.0809 + *d1- 0.0029 0.7318 + *d2- 0.0000 0.0003 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0047 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0047 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5690 9.4310 + + N-E -0.5690 0.5690 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 6 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 6.6176 Total= 6.6176 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -25.3222 XY= 0.0000 XZ= 0.0000 YY= -25.3222 + YZ= 0.0000 ZZ= -28.8270 + In traceless form (Debye*Ang) + XX= 1.7524 XY= 0.0000 XZ= 0.0000 YY= 1.7524 + YZ= 0.0000 ZZ= -3.5049 + + Mulliken spin population Analysis for root number: 6 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0036 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0036 0.0000 + 4s 0.0000 0.0000 + 3d2+ 0.0000 0.3060 + 3d1+ 0.0000 0.2382 + 3d0 0.0000 0.0004 + 3d1- 0.0000 0.2382 + 3d2- 0.0000 0.0002 + *s 0.0000 0.0003 + *px 0.0045 0.0657 + *pz 0.0000 0.0000 + *py 0.0045 0.0657 + *d2+ 0.0001 0.6918 + *d1+ 0.0011 0.6862 + *d0 0.0000 0.0009 + *d1- 0.0011 0.6862 + *d2- 0.0000 0.0003 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0007 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0007 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0185 2.9815 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 7) = 2.41210 + + + Mulliken population Analysis for root number: 7 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6695 0.0000 + 3pz 0.6544 0.0000 + 3py 0.6695 0.0000 + 4s 0.0000 -0.0033 + 3d2+ 0.0000 0.2215 + 3d1+ 0.0000 0.0715 + 3d0 0.0000 0.2957 + 3d1- 0.0000 0.0715 + 3d2- 0.0000 0.2215 + *s 1.9026 0.1302 + *px 1.2486 2.0471 + *pz 1.1700 2.1594 + *py 1.2486 2.0471 + *d2+ 0.0001 0.5008 + *d1+ 0.0021 0.2353 + *d0 0.0050 0.6764 + *d1- 0.0021 0.2353 + *d2- 0.0001 0.5008 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0041 + *f0 0.0000 0.0061 + *f1- 0.0000 0.0041 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 7.5747 9.4253 + + N-E -0.5747 0.5747 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 7 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 7.0936 Total= 7.0936 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -24.1231 XY= 0.0000 XZ= 0.0000 YY= -24.1231 + YZ= 0.0000 ZZ= -27.5188 + In traceless form (Debye*Ang) + XX= 1.6979 XY= 0.0000 XZ= 0.0000 YY= 1.6979 + YZ= 0.0000 ZZ= -3.3957 + + Mulliken spin population Analysis for root number: 7 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0010 0.0000 + 3pz 0.0054 0.0000 + 3py 0.0010 0.0000 + 4s 0.0000 0.0000 + 3d2+ 0.0000 0.2215 + 3d1+ 0.0000 0.0696 + 3d0 0.0000 0.2895 + 3d1- 0.0000 0.0696 + 3d2- 0.0000 0.2215 + *s 0.0009 0.0122 + *px 0.0012 0.0162 + *pz 0.0118 0.0812 + *py 0.0012 0.0162 + *d2+ 0.0001 0.5008 + *d1+ 0.0003 0.1896 + *d0 0.0009 0.5963 + *d1- 0.0003 0.1896 + *d2- 0.0001 0.5008 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0002 + *f0 0.0000 0.0004 + *f1- 0.0000 0.0002 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 0.0242 2.9758 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 8) = 2.52464 + + + Mulliken population Analysis for root number: 8 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6710 0.0000 + 3pz 0.6542 0.0000 + 3py 0.6710 0.0000 + 4s 0.0000 -0.0033 + 3d2+ 0.0000 0.0850 + 3d1+ 0.0000 0.1712 + 3d0 0.0000 0.2964 + 3d1- 0.0000 0.1712 + 3d2- 0.0000 0.0850 + *s 1.9026 0.1303 + *px 1.2507 2.0822 + *pz 1.1698 2.1551 + *py 1.2507 2.0822 + *d2+ 0.0000 0.1922 + *d1+ 0.0027 0.5421 + *d0 0.0050 0.6783 + *d1- 0.0027 0.5421 + *d2- 0.0000 0.1922 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0045 + *f0 0.0000 0.0061 + *f1- 0.0000 0.0045 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5825 9.4175 + + N-E -0.5825 0.5825 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 8 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 6.1494 Total= 6.1494 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -24.6544 XY= 0.0000 XZ= 0.0000 YY= -24.6544 + YZ= 0.0000 ZZ= -31.7716 + In traceless form (Debye*Ang) + XX= 3.5586 XY= 0.0000 XZ= 0.0000 YY= 3.5586 + YZ= 0.0000 ZZ= -7.1172 + + Mulliken spin population Analysis for root number: 8 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0026 0.0000 + 3pz 0.0052 0.0000 + 3py 0.0026 0.0000 + 4s 0.0000 0.0000 + 3d2+ 0.0000 0.0850 + 3d1+ 0.0000 0.1694 + 3d0 0.0000 0.2901 + 3d1- 0.0000 0.1694 + 3d2- 0.0000 0.0850 + *s 0.0009 0.0124 + *px 0.0033 0.0514 + *pz 0.0116 0.0769 + *py 0.0033 0.0514 + *d2+ 0.0000 0.1922 + *d1+ 0.0008 0.4965 + *d0 0.0009 0.5982 + *d1- 0.0008 0.4965 + *d2- 0.0000 0.1922 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0006 + *f0 0.0000 0.0004 + *f1- 0.0000 0.0006 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0321 2.9679 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 9) = 3.00000 + + + Mulliken population Analysis for root number: 9 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6704 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6704 0.0000 + 4s 0.0000 -0.0033 + 3d2+ 0.0000 0.1533 + 3d1+ 0.0000 0.2341 + 3d0 0.0000 0.0063 + 3d1- 0.0000 0.2341 + 3d2- 0.0000 0.1533 + *s 1.9017 0.1179 + *px 1.2540 2.2149 + *pz 1.1582 2.0782 + *py 1.2540 2.2149 + *d2+ 0.0000 0.3466 + *d1+ 0.0031 0.6168 + *d0 0.0041 0.0801 + *d1- 0.0031 0.6168 + *d2- 0.0000 0.3466 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5702 9.4298 + + N-E -0.5702 0.5702 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 9 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.0914 Total= 4.0914 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.9773 XY= 0.0000 XZ= 0.0000 YY= -28.9773 + YZ= 0.0000 ZZ= -36.9757 + In traceless form (Debye*Ang) + XX= 3.9992 XY= 0.0000 XZ= 0.0000 YY= 3.9992 + YZ= 0.0000 ZZ= -7.9984 + + Mulliken spin population Analysis for root number: 9 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 0.0000 + 3d2+ 0.0000 0.1533 + 3d1+ 0.0000 0.2323 + 3d0 0.0000 0.0000 + 3d1- 0.0000 0.2323 + 3d2- 0.0000 0.1533 + *s 0.0000 0.0000 + *px 0.0066 0.1840 + *pz 0.0000 0.0000 + *py 0.0066 0.1840 + *d2+ 0.0000 0.3466 + *d1+ 0.0012 0.5711 + *d0 0.0000 0.0000 + *d1- 0.0012 0.5711 + *d2- 0.0000 0.3466 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0198 2.9802 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 10) = 3.00000 + + + Mulliken population Analysis for root number:10 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6704 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6704 0.0000 + 4s 0.0000 -0.0033 + 3d2+ 0.0000 0.1533 + 3d1+ 0.0000 0.2341 + 3d0 0.0000 0.0063 + 3d1- 0.0000 0.2341 + 3d2- 0.0000 0.1533 + *s 1.9017 0.1179 + *px 1.2540 2.2149 + *pz 1.1582 2.0782 + *py 1.2540 2.2149 + *d2+ 0.0000 0.3466 + *d1+ 0.0031 0.6168 + *d0 0.0041 0.0801 + *d1- 0.0031 0.6168 + *d2- 0.0000 0.3466 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5702 9.4298 + + N-E -0.5702 0.5702 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 10 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.0914 Total= 4.0914 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.9773 XY= 0.0000 XZ= 0.0000 YY= -28.9773 + YZ= 0.0000 ZZ= -36.9757 + In traceless form (Debye*Ang) + XX= 3.9992 XY= 0.0000 XZ= 0.0000 YY= 3.9992 + YZ= 0.0000 ZZ= -7.9984 + + Mulliken spin population Analysis for root number: 10 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 0.0000 + 3d2+ 0.0000 0.1533 + 3d1+ 0.0000 0.2323 + 3d0 0.0000 0.0000 + 3d1- 0.0000 0.2323 + 3d2- 0.0000 0.1533 + *s 0.0000 0.0000 + *px 0.0066 0.1840 + *pz 0.0000 0.0000 + *py 0.0066 0.1840 + *d2+ 0.0000 0.3466 + *d1+ 0.0012 0.5711 + *d0 0.0000 0.0000 + *d1- 0.0012 0.5711 + *d2- 0.0000 0.3466 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0198 2.9802 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 11) = 3.28897 + + + Mulliken population Analysis for root number:11 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6704 0.0000 + 3pz 0.6495 0.0000 + 3py 0.6704 0.0000 + 4s 0.0000 -0.0035 + 3d2+ 0.0000 0.1093 + 3d1+ 0.0000 0.2341 + 3d0 0.0000 0.0913 + 3d1- 0.0000 0.2341 + 3d2- 0.0000 0.1093 + *s 1.9019 0.1349 + *px 1.2540 2.2149 + *pz 1.1605 2.0820 + *py 1.2540 2.2149 + *d2+ 0.0000 0.2470 + *d1+ 0.0031 0.6168 + *d0 0.0044 0.2585 + *d1- 0.0031 0.6168 + *d2- 0.0000 0.2470 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5736 9.4264 + + N-E -0.5736 0.5736 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 11 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.0907 Total= 4.0907 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.9350 XY= 0.0000 XZ= 0.0000 YY= -28.9350 + YZ= 0.0000 ZZ= -37.3441 + In traceless form (Debye*Ang) + XX= 4.2045 XY= 0.0000 XZ= 0.0000 YY= 4.2045 + YZ= 0.0000 ZZ= -8.4090 + + Mulliken spin population Analysis for root number: 11 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0005 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0002 + 3d2+ 0.0000 0.1093 + 3d1+ 0.0000 0.2323 + 3d0 0.0000 0.0850 + 3d1- 0.0000 0.2323 + 3d2- 0.0000 0.1093 + *s 0.0002 0.0169 + *px 0.0066 0.1840 + *pz 0.0024 0.0038 + *py 0.0066 0.1840 + *d2+ 0.0000 0.2470 + *d1+ 0.0012 0.5711 + *d0 0.0003 0.1784 + *d1- 0.0012 0.5711 + *d2- 0.0000 0.2470 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0001 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0231 2.9769 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 12) = 2.88211 + + + Mulliken population Analysis for root number:12 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6704 0.0000 + 3pz 0.6493 0.0000 + 3py 0.6704 0.0000 + 4s 0.0000 -0.0035 + 3d2+ 0.0000 0.2386 + 3d1+ 0.0000 0.2341 + 3d0 0.0000 0.0713 + 3d1- 0.0000 0.2341 + 3d2- 0.0000 0.0000 + *s 1.9019 0.1333 + *px 1.2540 2.2149 + *pz 1.1599 2.0806 + *py 1.2540 2.2149 + *d2+ 0.0001 0.5394 + *d1+ 0.0031 0.6168 + *d0 0.0043 0.2168 + *d1- 0.0031 0.6168 + *d2- 0.0000 0.0000 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5727 9.4273 + + N-E -0.5727 0.5727 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 12 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.0964 Total= 4.0964 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.9619 XY= 0.0000 XZ= 0.0000 YY= -28.9619 + YZ= 0.0000 ZZ= -37.2310 + In traceless form (Debye*Ang) + XX= 4.1346 XY= 0.0000 XZ= 0.0000 YY= 4.1346 + YZ= 0.0000 ZZ= -8.2692 + + Mulliken spin population Analysis for root number: 12 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0004 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0002 + 3d2+ 0.0000 0.2386 + 3d1+ 0.0000 0.2323 + 3d0 0.0000 0.0651 + 3d1- 0.0000 0.2323 + 3d2- 0.0000 0.0000 + *s 0.0001 0.0154 + *px 0.0066 0.1840 + *pz 0.0018 0.0023 + *py 0.0066 0.1840 + *d2+ 0.0001 0.5394 + *d1+ 0.0012 0.5711 + *d0 0.0002 0.1367 + *d1- 0.0012 0.5711 + *d2- 0.0000 0.0000 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0001 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0222 2.9778 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 13) = 2.88211 + + + Mulliken population Analysis for root number:13 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6704 0.0000 + 3pz 0.6493 0.0000 + 3py 0.6704 0.0000 + 4s 0.0000 -0.0035 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0000 0.2341 + 3d0 0.0000 0.0713 + 3d1- 0.0000 0.2341 + 3d2- 0.0000 0.2386 + *s 1.9019 0.1333 + *px 1.2540 2.2149 + *pz 1.1599 2.0806 + *py 1.2540 2.2149 + *d2+ 0.0000 0.0000 + *d1+ 0.0031 0.6168 + *d0 0.0043 0.2168 + *d1- 0.0031 0.6168 + *d2- 0.0001 0.5394 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 7.5727 9.4273 + + N-E -0.5727 0.5727 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 13 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.0964 Total= 4.0964 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.9619 XY= 0.0000 XZ= 0.0000 YY= -28.9619 + YZ= 0.0000 ZZ= -37.2310 + In traceless form (Debye*Ang) + XX= 4.1346 XY= 0.0000 XZ= 0.0000 YY= 4.1346 + YZ= 0.0000 ZZ= -8.2692 + + Mulliken spin population Analysis for root number: 13 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0004 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0002 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0000 0.2323 + 3d0 0.0000 0.0651 + 3d1- 0.0000 0.2323 + 3d2- 0.0000 0.2386 + *s 0.0001 0.0154 + *px 0.0066 0.1840 + *pz 0.0018 0.0023 + *py 0.0066 0.1840 + *d2+ 0.0000 0.0000 + *d1+ 0.0012 0.5711 + *d0 0.0002 0.1367 + *d1- 0.0012 0.5711 + *d2- 0.0001 0.5394 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0001 + *f3- 0.0000 0.0000 + Total 0.0222 2.9778 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 14) = 3.05212 + + + Mulliken population Analysis for root number:14 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6705 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6705 0.0000 + 4s 0.0000 -0.0033 + 3d2+ 0.0000 0.1513 + 3d1+ 0.0000 0.2368 + 3d0 0.0000 0.0100 + 3d1- 0.0000 0.2368 + 3d2- 0.0000 0.1513 + *s 1.9017 0.1217 + *px 1.2540 2.2121 + *pz 1.1583 2.0784 + *py 1.2540 2.2121 + *d2+ 0.0000 0.3420 + *d1+ 0.0031 0.6157 + *d0 0.0041 0.0879 + *d1- 0.0031 0.6157 + *d2- 0.0000 0.3420 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5703 9.4297 + + N-E -0.5703 0.5703 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 14 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.1616 Total= 4.1616 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -28.8976 XY= 0.0000 XZ= 0.0000 YY= -28.8976 + YZ= 0.0000 ZZ= -36.7514 + In traceless form (Debye*Ang) + XX= 3.9269 XY= 0.0000 XZ= 0.0000 YY= 3.9269 + YZ= 0.0000 ZZ= -7.8537 + + Mulliken spin population Analysis for root number: 14 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 0.0000 + 3d2+ 0.0000 0.1513 + 3d1+ 0.0000 0.2350 + 3d0 0.0000 0.0037 + 3d1- 0.0000 0.2350 + 3d2- 0.0000 0.1513 + *s 0.0000 0.0038 + *px 0.0066 0.1812 + *pz 0.0001 0.0002 + *py 0.0066 0.1812 + *d2+ 0.0000 0.3420 + *d1+ 0.0012 0.5700 + *d0 0.0000 0.0079 + *d1- 0.0012 0.5700 + *d2- 0.0000 0.3420 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0198 2.9802 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 15) = 2.91294 + + + Mulliken population Analysis for root number:15 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6705 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6705 0.0000 + 4s 0.0000 -0.0053 + 3d2+ 0.0000 0.0604 + 3d1+ 0.0000 0.2373 + 3d0 0.0000 0.1817 + 3d1- 0.0000 0.2373 + 3d2- 0.0000 0.0045 + *s 1.9021 0.3480 + *px 1.2540 2.2129 + *pz 1.1623 2.0825 + *py 1.2540 2.2129 + *d2+ 0.0000 0.1366 + *d1+ 0.0031 0.6154 + *d0 0.0046 0.4561 + *d1- 0.0031 0.6154 + *d2- 0.0000 0.0103 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5751 9.4249 + + N-E -0.5751 0.5751 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 15 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 3.9766 Total= 3.9766 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -30.0582 XY= 0.0000 XZ= 0.0000 YY= -30.0582 + YZ= 0.0000 ZZ= -38.0226 + In traceless form (Debye*Ang) + XX= 3.9822 XY= 0.0000 XZ= 0.0000 YY= 3.9822 + YZ= 0.0000 ZZ= -7.9644 + + Mulliken spin population Analysis for root number: 15 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0021 + 3d2+ 0.0000 0.0604 + 3d1+ 0.0000 0.2354 + 3d0 0.0000 0.1754 + 3d1- 0.0000 0.2354 + 3d2- 0.0000 0.0045 + *s 0.0003 0.2300 + *px 0.0066 0.1820 + *pz 0.0041 0.0042 + *py 0.0066 0.1820 + *d2+ 0.0000 0.1366 + *d1+ 0.0012 0.5697 + *d0 0.0005 0.3761 + *d1- 0.0012 0.5697 + *d2- 0.0000 0.0103 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0247 2.9753 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 16) = 2.91294 + + + Mulliken population Analysis for root number:16 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6705 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6705 0.0000 + 4s 0.0000 -0.0053 + 3d2+ 0.0000 0.0045 + 3d1+ 0.0000 0.2373 + 3d0 0.0000 0.1817 + 3d1- 0.0000 0.2373 + 3d2- 0.0000 0.0604 + *s 1.9021 0.3480 + *px 1.2540 2.2129 + *pz 1.1623 2.0825 + *py 1.2540 2.2129 + *d2+ 0.0000 0.0103 + *d1+ 0.0031 0.6154 + *d0 0.0046 0.4561 + *d1- 0.0031 0.6154 + *d2- 0.0000 0.1366 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5751 9.4249 + + N-E -0.5751 0.5751 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 16 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 3.9766 Total= 3.9766 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -30.0582 XY= 0.0000 XZ= 0.0000 YY= -30.0582 + YZ= 0.0000 ZZ= -38.0226 + In traceless form (Debye*Ang) + XX= 3.9822 XY= 0.0000 XZ= 0.0000 YY= 3.9822 + YZ= 0.0000 ZZ= -7.9644 + + Mulliken spin population Analysis for root number: 16 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0021 + 3d2+ 0.0000 0.0045 + 3d1+ 0.0000 0.2354 + 3d0 0.0000 0.1754 + 3d1- 0.0000 0.2354 + 3d2- 0.0000 0.0604 + *s 0.0003 0.2300 + *px 0.0066 0.1820 + *pz 0.0041 0.0042 + *py 0.0066 0.1820 + *d2+ 0.0000 0.0103 + *d1+ 0.0012 0.5697 + *d0 0.0005 0.3761 + *d1- 0.0012 0.5697 + *d2- 0.0000 0.1366 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0247 2.9753 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 17) = 3.01618 + + + Mulliken population Analysis for root number:17 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6704 0.0000 + 3pz 0.6490 0.0000 + 3py 0.6704 0.0000 + 4s 0.0000 -0.0057 + 3d2+ 0.0000 0.0366 + 3d1+ 0.0000 0.2341 + 3d0 0.0000 0.1520 + 3d1- 0.0000 0.2341 + 3d2- 0.0000 0.0366 + *s 1.9020 0.4039 + *px 1.2540 2.2149 + *pz 1.1618 2.0906 + *py 1.2540 2.2149 + *d2+ 0.0000 0.0828 + *d1+ 0.0031 0.6168 + *d0 0.0046 0.3950 + *d1- 0.0031 0.6168 + *d2- 0.0000 0.0828 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0057 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5746 9.4254 + + N-E -0.5746 0.5746 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 17 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 3.7071 Total= 3.7071 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -30.5133 XY= 0.0000 XZ= 0.0000 YY= -30.5133 + YZ= 0.0000 ZZ= -38.9118 + In traceless form (Debye*Ang) + XX= 4.1993 XY= 0.0000 XZ= 0.0000 YY= 4.1993 + YZ= 0.0000 ZZ= -8.3985 + + Mulliken spin population Analysis for root number: 17 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0000 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0024 + 3d2+ 0.0000 0.0366 + 3d1+ 0.0000 0.2323 + 3d0 0.0000 0.1457 + 3d1- 0.0000 0.2323 + 3d2- 0.0000 0.0366 + *s 0.0003 0.2859 + *px 0.0066 0.1840 + *pz 0.0037 0.0123 + *py 0.0066 0.1840 + *d2+ 0.0000 0.0828 + *d1+ 0.0012 0.5711 + *d0 0.0004 0.3150 + *d1- 0.0012 0.5711 + *d2- 0.0000 0.0828 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0000 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0241 2.9759 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 18) = 2.61227 + + + Mulliken population Analysis for root number:18 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6705 0.0000 + 3pz 0.6593 0.0000 + 3py 0.6705 0.0000 + 4s 0.0000 -0.0065 + 3d2+ 0.0000 0.0061 + 3d1+ 0.0000 0.2349 + 3d0 0.0000 0.0645 + 3d1- 0.0000 0.2349 + 3d2- 0.0000 0.0032 + *s 1.9027 0.6536 + *px 1.2540 2.2144 + *pz 1.1713 2.3238 + *py 1.2540 2.2144 + *d2+ 0.0000 0.0137 + *d1+ 0.0031 0.6164 + *d0 0.0042 0.1889 + *d1- 0.0031 0.6164 + *d2- 0.0000 0.0072 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0061 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5947 9.4053 + + N-E -0.5947 0.5947 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 18 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -0.1046 Total= 0.1046 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -31.5756 XY= 0.0000 XZ= 0.0000 YY= -31.5756 + YZ= 0.0000 ZZ= -54.3045 + In traceless form (Debye*Ang) + XX= 11.3644 XY= 0.0000 XZ= 0.0000 YY= 11.3644 + YZ= 0.0000 ZZ= -22.7289 + + Mulliken spin population Analysis for root number: 18 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0103 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0032 + 3d2+ 0.0000 0.0061 + 3d1+ 0.0000 0.2331 + 3d0 0.0000 0.0582 + 3d1- 0.0000 0.2331 + 3d2- 0.0000 0.0032 + *s 0.0010 0.5357 + *px 0.0066 0.1835 + *pz 0.0131 0.2456 + *py 0.0066 0.1835 + *d2+ 0.0000 0.0137 + *d1+ 0.0012 0.5707 + *d0 0.0001 0.1088 + *d1- 0.0012 0.5707 + *d2- 0.0000 0.0072 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0004 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0442 2.9558 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 19) = 2.61227 + + + Mulliken population Analysis for root number:19 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6705 0.0000 + 3pz 0.6593 0.0000 + 3py 0.6705 0.0000 + 4s 0.0000 -0.0065 + 3d2+ 0.0000 0.0032 + 3d1+ 0.0000 0.2349 + 3d0 0.0000 0.0645 + 3d1- 0.0000 0.2349 + 3d2- 0.0000 0.0061 + *s 1.9027 0.6536 + *px 1.2540 2.2144 + *pz 1.1713 2.3238 + *py 1.2540 2.2144 + *d2+ 0.0000 0.0072 + *d1+ 0.0031 0.6164 + *d0 0.0042 0.1889 + *d1- 0.0031 0.6164 + *d2- 0.0000 0.0137 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0061 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5947 9.4053 + + N-E -0.5947 0.5947 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 19 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -0.1046 Total= 0.1046 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -31.5756 XY= 0.0000 XZ= 0.0000 YY= -31.5756 + YZ= 0.0000 ZZ= -54.3045 + In traceless form (Debye*Ang) + XX= 11.3644 XY= 0.0000 XZ= 0.0000 YY= 11.3644 + YZ= 0.0000 ZZ= -22.7289 + + Mulliken spin population Analysis for root number: 19 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0103 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0032 + 3d2+ 0.0000 0.0032 + 3d1+ 0.0000 0.2331 + 3d0 0.0000 0.0582 + 3d1- 0.0000 0.2331 + 3d2- 0.0000 0.0061 + *s 0.0010 0.5357 + *px 0.0066 0.1835 + *pz 0.0131 0.2456 + *py 0.0066 0.1835 + *d2+ 0.0000 0.0072 + *d1+ 0.0012 0.5707 + *d0 0.0001 0.1088 + *d1- 0.0012 0.5707 + *d2- 0.0000 0.0137 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0004 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0442 2.9558 + + Total electronic spin= 3.000000 + + + Von Neumann Entropy (Root 20) = 2.66394 + + + Mulliken population Analysis for root number:20 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0021 0.0000 + 3px 0.6704 0.0000 + 3pz 0.6592 0.0000 + 3py 0.6704 0.0000 + 4s 0.0000 -0.0061 + 3d2+ 0.0000 0.0074 + 3d1+ 0.0000 0.2341 + 3d0 0.0000 0.0795 + 3d1- 0.0000 0.2341 + 3d2- 0.0000 0.0074 + *s 1.9027 0.5970 + *px 1.2540 2.2149 + *pz 1.1714 2.3161 + *py 1.2540 2.2149 + *d2+ 0.0000 0.0168 + *d1+ 0.0031 0.6168 + *d0 0.0043 0.2193 + *d1- 0.0031 0.6168 + *d2- 0.0000 0.0168 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0067 + *f0 0.0000 0.0061 + *f1- 0.0000 0.0067 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 7.5948 9.4052 + + N-E -0.5948 0.5948 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 20 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0752 Total= 0.0752 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.4076 + XX= -31.2322 XY= 0.0000 XZ= 0.0000 YY= -31.2322 + YZ= 0.0000 ZZ= -53.6724 + In traceless form (Debye*Ang) + XX= 11.2201 XY= 0.0000 XZ= 0.0000 YY= 11.2201 + YZ= 0.0000 ZZ= -22.4402 + + Mulliken spin population Analysis for root number: 20 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + CL TI + 3s 0.0000 0.0000 + 3px 0.0020 0.0000 + 3pz 0.0103 0.0000 + 3py 0.0020 0.0000 + 4s 0.0000 -0.0028 + 3d2+ 0.0000 0.0074 + 3d1+ 0.0000 0.2323 + 3d0 0.0000 0.0732 + 3d1- 0.0000 0.2323 + 3d2- 0.0000 0.0074 + *s 0.0010 0.4790 + *px 0.0066 0.1840 + *pz 0.0133 0.2378 + *py 0.0066 0.1840 + *d2+ 0.0000 0.0168 + *d1+ 0.0012 0.5711 + *d0 0.0002 0.1393 + *d1- 0.0012 0.5711 + *d2- 0.0000 0.0168 + *f3+ 0.0000 0.0000 + *f2+ 0.0000 0.0000 + *f1+ 0.0000 0.0028 + *f0 0.0000 0.0004 + *f1- 0.0000 0.0028 + *f2- 0.0000 0.0000 + *f3- 0.0000 0.0000 + Total 0.0444 2.9556 + + Total electronic spin= 3.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Natural orbitals for root 3 are written to the RASORB.3 file + Natural orbitals for root 4 are written to the RASORB.4 file + Natural orbitals for root 5 are written to the RASORB.5 file + Natural orbitals for root 6 are written to the RASORB.6 file + Natural orbitals for root 7 are written to the RASORB.7 file + Natural orbitals for root 8 are written to the RASORB.8 file + Natural orbitals for root 9 are written to the RASORB.9 file + Natural orbitals for root 10 are written to the RASORB.10 file + Natural orbitals for root 11 are written to the RASORB.11 file + Natural orbitals for root 12 are written to the RASORB.12 file + Natural orbitals for root 13 are written to the RASORB.13 file + Natural orbitals for root 14 are written to the RASORB.14 file + Natural orbitals for root 15 are written to the RASORB.15 file + Natural orbitals for root 16 are written to the RASORB.16 file + Natural orbitals for root 17 are written to the RASORB.17 file + Natural orbitals for root 18 are written to the RASORB.18 file + Natural orbitals for root 19 are written to the RASORB.19 file + Natural orbitals for root 20 are written to the RASORB.20 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + Spin density orbitals for root 3 are written to the SPDORB.3 file + Spin density orbitals for root 4 are written to the SPDORB.4 file + Spin density orbitals for root 5 are written to the SPDORB.5 file + Spin density orbitals for root 6 are written to the SPDORB.6 file + Spin density orbitals for root 7 are written to the SPDORB.7 file + Spin density orbitals for root 8 are written to the SPDORB.8 file + Spin density orbitals for root 9 are written to the SPDORB.9 file + Spin density orbitals for root 10 are written to the SPDORB.10 file + Spin density orbitals for root 11 are written to the SPDORB.11 file + Spin density orbitals for root 12 are written to the SPDORB.12 file + Spin density orbitals for root 13 are written to the SPDORB.13 file + Spin density orbitals for root 14 are written to the SPDORB.14 file + Spin density orbitals for root 15 are written to the SPDORB.15 file + Spin density orbitals for root 16 are written to the SPDORB.16 file + Spin density orbitals for root 17 are written to the SPDORB.17 file + Spin density orbitals for root 18 are written to the SPDORB.18 file + Spin density orbitals for root 19 are written to the SPDORB.19 file + Spin density orbitals for root 20 are written to the SPDORB.20 file + + +--- Stop Module: rasscf at Fri Oct 7 14:33:54 2016 /rc=0 --- +--- Module rasscf spent 9 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:33:58 2016 /rc=0 --- +--- Module auto spent 15 seconds diff --git a/test/examples/test033.input.out b/test/examples/test033.input.out new file mode 100644 index 0000000000000000000000000000000000000000..4e58aa5491088761d3030110cdb5f3f8fb9787aa --- /dev/null +++ b/test/examples/test033.input.out @@ -0,0 +1,1255 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test033.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test033.input.26793 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:33:59 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + water + Symmetry + x z + Basis set + H.ANO-L...3s2p. + H 1.43445 1.110842 0.00000 + End of basis + Basis set + O.ANO-L...4s3p2d. + O 0.000000 0.00000 0.00000 + End of basis + &SCF &END + &RASSCF &END + Lumorb + Inactive + 1 0 0 0 + ras1 + 0 0 0 0 + ras2 + 3 2 1 0 + ras3 + 0 0 0 0 + nactel + 8 0 0 + Spin + 1 + Symmetry + 1 + CiRoot + 2 2 + 1 2 + 1 1 + Thrs + 1.0e-8 1.0e-05 1.0e-05 + RlxRoot + 2 + &ALASKA &END + Show + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:33:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:33:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + water + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-L...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + Basis set label:O.ANO-L...4S3P2D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000 + 2 H -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000 + 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H 2 H 3 O + 1 H 0.000000 + 2 H 2.868900 0.000000 + 3 O 1.814281 1.814281 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H 2 H 3 O + 1 H 0.000000 + 2 H 1.518157 0.000000 + 3 O 0.960076 0.960076 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H 1 H 3 O 37.75 + 1 H 2 H 3 O 37.75 + 1 H 3 O 2 H 104.49 + + + Nuclear Potential Energy 9.16748459 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 18 12 7 4 + +--- Stop Module: seward at Fri Oct 7 14:34:00 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:34:01 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:34:01 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:59 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.75908 0.58783 0.00000 + 2 O 0.00000 0.00000 0.00000 + 3 H -0.75908 0.58783 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.167485 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 15 11 6 4 + Deleted orbitals 0 0 0 0 + Total number of orbitals 18 12 7 4 + Number of basis functions 18 12 7 4 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.89207329 -122.78225819 37.72270031 0.00E+00 0.16E+00* 0.17E+00* 0.42E+01 0.38E+02 NoneDa 0. + 2 -76.05598833 -122.77259385 37.54912093 -0.16E+00* 0.34E-01* 0.38E-01* 0.91E+00 0.17E+01 Damp 0. + 3 -76.06256350 -123.15708751 37.92703942 -0.66E-02* 0.21E-01* 0.38E-01* 0.15E+00 0.24E+00 QNRc2D 0. + 4 -76.06342785 -122.96413650 37.73322406 -0.86E-03* 0.87E-02* 0.39E-02* 0.52E-01 0.34E-01 QNRc2D 0. + 5 -76.06361073 -122.99550224 37.76440692 -0.18E-03* 0.32E-02* 0.84E-03* 0.13E-01 0.14E-01 QNRc2D 0. + 6 -76.06362554 -123.00184167 37.77073153 -0.15E-04* 0.67E-03* 0.21E-03* 0.45E-02 0.39E-02 QNRc2D 0. + 7 -76.06362630 -123.00195617 37.77084528 -0.75E-06* 0.13E-03* 0.60E-04 0.97E-03 0.24E-02 QNRc2D 0. + 8 -76.06362633 -123.00169843 37.77058751 -0.33E-07* 0.24E-04* 0.85E-05 0.10E-03 0.11E-03 QNRc2D 0. + 9 -76.06362633 -123.00172298 37.77061206 -0.10E-08 0.31E-05 0.15E-05 0.20E-04 0.76E-05 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0636263306 + One-electron energy -123.0017229825 + Two-electron energy 37.7706120600 + Nuclear repulsion energy 9.1674845919 + Kinetic energy (interpolated) 75.9755452210 + Virial theorem 1.0011593350 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000015079 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 + Energy -20.5672 -1.3520 -0.5847 0.0351 0.2171 0.2955 0.3716 0.4787 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H 1s -0.0011 0.1559 -0.2183 -0.9335 1.7378 -0.0253 -1.0687 2.8169 + 2 H 2s 0.0000 -0.0893 0.0724 -1.1289 1.5779 -0.0361 -0.4186 1.1741 + 3 H 3s 0.0000 0.0467 -0.0314 -0.2525 0.1336 -0.0451 0.1399 -0.3824 + 4 H 2px 0.0003 -0.0106 -0.0003 0.0148 -0.5001 0.0504 -0.8199 -0.1251 + 5 H 3px 0.0001 0.0224 -0.0230 0.0301 -0.3132 0.0572 -0.6075 -0.0633 + 6 H 2py 0.0001 -0.0037 -0.0328 0.0135 -0.3464 0.0567 0.7395 1.0143 + 7 H 3py 0.0002 0.0184 -0.0112 0.0225 -0.2298 0.1060 0.5002 0.6876 + 8 O 1s -0.9998 -0.0105 0.0121 0.0945 -0.2895 0.0150 0.0756 -0.2021 + 9 O 2s 0.0005 0.8865 0.3336 0.8602 -2.0612 0.1178 0.7127 -1.8739 + 10 O 3s 0.0008 0.0490 -0.0121 0.9384 -2.9729 -0.1787 1.0055 -2.5297 + 11 O 4s -0.0002 0.0118 -0.0148 0.3637 -1.1303 -0.1332 0.4193 -1.0101 + 12 O 2py -0.0005 0.1093 -0.8399 0.1856 -0.2221 -0.0801 -0.2920 -1.5989 + 13 O 3py 0.0008 -0.0124 -0.0152 0.1233 -0.5565 0.7642 -0.4314 -2.0805 + 14 O 4py -0.0009 -0.0018 0.0168 0.0273 -0.1037 0.3838 -0.0925 -0.5166 + 15 O 3d0 -0.0002 -0.0090 0.0268 -0.0015 0.0660 0.0127 -0.0110 -0.0452 + 16 O 4d0 -0.0001 0.0033 0.0078 -0.0021 0.0681 -0.0045 -0.0138 -0.0394 + 17 O 3d2+ 0.0000 0.0012 0.0233 -0.0012 -0.0259 -0.0409 0.1570 0.1346 + 18 O 4d2+ 0.0000 -0.0013 0.0099 0.0020 -0.0205 -0.0462 0.1818 0.1358 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 4 + Energy -0.7176 0.0673 0.3014 0.3993 + Occ. No. 2.0000 0.0000 0.0000 0.0000 + + 1 H 1s 0.4689 -3.8039 -4.6479 7.3100 + 2 H 2s -0.0767 -4.0153 -3.6624 4.6311 + 3 H 3s 0.0328 -0.6802 -0.1172 -0.2174 + 4 H 2px -0.0163 0.4312 1.4452 -1.1700 + 5 H 3px 0.0116 0.2942 0.9158 -0.7143 + 6 H 2py -0.0291 0.3014 1.2084 -0.3485 + 7 H 3py 0.0141 0.1943 0.7451 -0.0972 + 8 O 2px 0.6823 0.8511 1.0226 -2.2881 + 9 O 3px -0.0621 0.8976 1.5847 -3.0482 + 10 O 4px -0.0119 0.1470 0.1524 -0.5571 + 11 O 3d2- 0.0384 0.0967 0.2802 -0.3800 + 12 O 4d2- -0.0022 0.0916 0.2464 -0.3693 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.5088 0.3074 0.4833 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H 2pz -0.0508 0.0260 -1.5413 + 2 H 3pz 0.0029 -0.0277 -1.1080 + 3 O 2pz -0.9663 0.0321 1.2975 + 4 O 3pz -0.0290 -0.8914 1.6946 + 5 O 4pz 0.0176 -0.4194 0.4017 + 6 O 3d1- -0.0292 -0.0331 0.0316 + 7 O 4d1- -0.0091 -0.0454 0.0395 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 + Energy 0.4381 + Occ. No. 0.0000 + + 1 H 2pz -1.3143 + 2 H 3pz -0.9738 + 3 O 3d1+ 0.0611 + 4 O 4d1+ 0.0777 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H O + 1s 0.5208 1.9997 + 2s 0.0341 1.8658 + 2px 0.0036 1.2875 + 2pz 0.0345 1.9254 + 2py 0.0258 1.6422 + 3s -0.0027 0.0090 + 3px 0.0041 -0.0147 + 3pz -0.0009 0.0032 + 3py 0.0048 0.0022 + 4s 0.0000 -0.0015 + 3d2+ 0.0000 0.0006 + 3d1+ 0.0000 0.0000 + 3d0 0.0000 0.0061 + 3d1- 0.0000 0.0028 + 3d2- 0.0000 0.0170 + 4px 0.0000 0.0026 + 4pz 0.0000 0.0009 + 4py 0.0000 0.0021 + 4d2+ 0.0000 0.0000 + 4d1+ 0.0000 0.0000 + 4d0 0.0000 0.0007 + 4d1- 0.0000 0.0005 + 4d2- 0.0000 -0.0005 + Total 0.6242 8.7516 + + N-E 0.3758 -0.7516 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H O + Nuclear 1.0000 8.0000 + Electronic -0.6564 -8.6872 + + Total 0.3436 -0.6872 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H :E O :E 1.000 | H :x O :E 1.000 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.931 lone pair electrons. + NBO located 4.000 electrons involved in 2 bonds. + The remaining 0.069 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 1.9737 Z= 0.0000 Total= 1.9737 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -4.2596 XY= 0.0000 XZ= 0.0000 YY= -6.0621 + YZ= 0.0000 ZZ= -7.6635 + In traceless form (Debye*Ang) + XX= 2.6032 XY= 0.0000 XZ= 0.0000 YY= -0.1005 + YZ= 0.0000 ZZ= -2.5027 +--- Stop Module: scf at Fri Oct 7 14:34:02 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:34:03 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:34:03 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:33:59 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.75908 0.58783 0.00000 + 2 O 0.00000 0.00000 0.00000 + 3 H -0.75908 0.58783 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.167485 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 10 6 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 12 7 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 2 + Root chosen for geometry opt. 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + max. size of the explicit Hamiltonian 37 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E-04 + Threshold for max BLB element 0.100E-04 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 2 of symmetry 2 MO space 2 weight is 0.350621 + 1 1 52 0 -75.84411958 0.00E+00 -0.58E+00* 1 2 3 0.11E+00* 0.00 0.00 SX NO 0.00 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 2 of symmetry 2 MO space 2 weight is 0.374643 + 2 1 16 0 -75.87506034 -0.31E-01* 0.57E+00* 1 3 2 -0.51E-01* 0.02 0.00 SX NO 0.00 + 3 1 11 0 -75.90167388 -0.27E-01* 0.74E-01* 4 5 1 -0.18E-01* 0.02 0.00 SX NO 0.00 + 4 1 9 0 -75.90471542 -0.30E-02* -0.54E-01* 4 5 1 -0.13E-01* 0.03 0.00 SX NO 0.00 + 5 1 9 0 -75.90614573 -0.14E-02* -0.68E-01* 4 5 1 -0.95E-02* 0.03 2.50 LS YES 0.00 + 6 1 9 0 -75.90723229 -0.11E-02* -0.48E-01* 4 5 1 -0.45E-02* 0.04 1.80 LS YES 0.00 + 7 1 9 0 -75.90750077 -0.27E-03* 0.12E-01* 1 16 1 0.41E-02* 0.05 1.13 QN YES 0.00 + 8 1 9 0 -75.90760902 -0.11E-03* 0.98E-02* 4 9 1 -0.95E-03* 0.05 1.85 LS YES 0.00 + 9 1 8 0 -75.90763810 -0.29E-04* -0.35E-02* 1 16 1 -0.23E-02* 0.05 1.05 QN YES 0.00 + 10 1 8 0 -75.90764670 -0.86E-05* -0.15E-02* 1 10 2 -0.60E-03* 0.05 1.36 QN YES 0.00 + 11 1 7 0 -75.90764811 -0.14E-05* -0.64E-03* 1 16 1 0.19E-03* 0.05 1.19 QN YES 0.00 + 12 1 7 0 -75.90764828 -0.17E-06* -0.30E-03* 1 16 1 0.97E-04* 0.05 1.40 QN YES 0.00 + 13 1 6 0 -75.90764831 -0.32E-07* 0.50E-04* 1 10 2 0.29E-04* 0.05 1.15 QN YES 0.00 + 14 1 5 0 -75.90764832 -0.21E-08 -0.26E-04* 1 11 2 -0.60E-05 0.05 1.28 QN YES 0.00 + 15 1 4 0 -75.90764832 -0.27E-09 -0.69E-05 1 10 2 -0.20E-05 0.05 1.21 QN YES 0.00 + Convergence after 15 iterations + 16 1 4 0 -75.90764832 -0.30E-10 -0.69E-05 1 10 2 -0.12E-05 0.05 1.21 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.075506 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 0.98643 0.97305 + 7 220 ud 2 -0.08873 0.00787 + 8 220 02 2 -0.07546 0.00569 + 10 2ud 20 2 0.09527 0.00908 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -75.739790 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 -0.09310 0.00867 + 10 2ud 20 2 0.98468 0.96959 + 11 2ud ud 2 0.09081 0.00825 + 12 2ud 02 2 -0.07366 0.00543 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.998365 1.995778 0.003508 + sym 2: 1.984834 0.017849 + sym 3: 1.999666 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.997142 1.130744 0.870414 + sym 2: 1.980782 0.021122 + sym 3: 1.999796 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 14 10 6 4 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 12 7 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + Root passed to geometry opt. 2 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -75.90764832 + RASSCF energy for state 2 -75.73979019 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.145E-04 + Max non-diagonal density matrix element -0.686E-05 + Maximum BLB matrix element -0.117E-05 + (orbital pair 1, 10 in symmetry 2) + Norm of electronic gradient 0.175E+00 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.07550645 + RASSCF root number 2 Total energy = -75.73979019 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -20.6863 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9969 1.4999 0.5011 + + 1 H 1s 0.0001 0.1395 -0.1886 -0.4361 + 2 H 2s -0.0009 -0.0937 0.0800 -0.4430 + 3 H 3s 0.0006 0.0538 -0.0280 -0.1251 + 4 H 2px 0.0003 -0.0048 0.0094 -0.1423 + 5 H 3px 0.0003 0.0271 -0.0185 -0.0609 + 6 H 2py 0.0002 0.0001 -0.0161 -0.1076 + 7 H 3py 0.0003 0.0208 -0.0012 -0.0559 + 8 O 1s -0.9998 0.0024 0.0126 0.0078 + 9 O 2s 0.0093 0.8992 0.3646 0.2428 + 10 O 3s 0.0015 0.0552 -0.0103 -0.1646 + 11 O 4s 0.0000 0.0156 -0.0125 -0.0679 + 12 O 2py 0.0013 0.1541 -0.8541 0.1555 + 13 O 3py 0.0005 -0.0081 0.0123 -0.0556 + 14 O 4py -0.0004 -0.0020 0.0232 -0.0145 + 15 O 3d0 -0.0004 -0.0105 0.0195 0.0263 + 16 O 4d0 0.0000 0.0023 0.0060 0.0220 + 17 O 3d2+ 0.0000 0.0027 0.0162 -0.0177 + 18 O 4d2+ 0.0000 -0.0011 0.0090 -0.0159 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 + Energy 0.0000 0.0000 0.0782 + Occ. No. 1.9765 0.0258 0.0000 + + 1 H 1s 0.4327 -1.2740 -3.9682 + 2 H 2s -0.0795 -0.0473 -4.3274 + 3 H 3s 0.0413 0.0937 -0.7429 + 4 H 2px -0.0136 0.1122 0.5627 + 5 H 3px 0.0144 0.0892 0.3761 + 6 H 2py -0.0252 0.0798 0.4151 + 7 H 3py 0.0159 0.0513 0.2604 + 8 O 2px 0.7069 0.8371 0.7790 + 9 O 3px -0.0756 -0.2598 1.0072 + 10 O 4px -0.0103 0.0607 0.1637 + 11 O 3d2- 0.0328 -0.1054 0.1323 + 12 O 4d2- -0.0011 0.0032 0.1175 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9997 + + 1 H 2pz -0.0403 + 2 H 3pz 0.0096 + 3 O 2pz -0.9764 + 4 O 3pz 0.0043 + 5 O 4pz 0.0231 + 6 O 3d1- -0.0230 + 7 O 4d1- -0.0079 + + Von Neumann Entropy (Root 1) = 0.09218 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H O + 1s 0.5376 1.9997 + 2s 0.0284 1.9163 + 2px -0.0025 1.2274 + 2pz 0.0262 1.9488 + 2py 0.0185 1.6583 + 3s -0.0014 0.0134 + 3px 0.0021 -0.0124 + 3pz -0.0025 -0.0001 + 3py 0.0021 -0.0015 + 4s 0.0000 -0.0008 + 3d2+ 0.0000 0.0002 + 3d1+ 0.0000 0.0000 + 3d0 0.0000 0.0049 + 3d1- 0.0000 0.0018 + 3d2- 0.0000 0.0188 + 4px 0.0000 0.0034 + 4pz 0.0000 0.0015 + 4py 0.0000 0.0029 + 4d2+ 0.0000 -0.0001 + 4d1+ 0.0000 0.0000 + 4d0 0.0000 0.0006 + 4d1- 0.0000 0.0003 + 4d2- 0.0000 -0.0003 + Total 0.6085 8.7831 + + N-E 0.3915 -0.7831 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 1.9154 Z= 0.0000 Total= 1.9154 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -4.1954 XY= 0.0000 XZ= 0.0000 YY= -5.7505 + YZ= 0.0000 ZZ= -7.1964 + In traceless form (Debye*Ang) + XX= 2.2780 XY= 0.0000 XZ= 0.0000 YY= -0.0546 + YZ= 0.0000 ZZ= -2.2235 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H O + Nuclear 1.0000 8.0000 + Electronic -0.6800 -8.6400 + + Total 0.3200 -0.6400 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H :E O :E 1.000 | H :x O :E 1.000 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 1.952 lone pair electrons. + NBO located 4.000 electrons involved in 2 bonds. + The remaining 0.048 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 2) = 1.07283 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H O + 1s 0.4702 1.9997 + 2s 0.2669 1.8236 + 2px 0.0275 1.4425 + 2pz 0.0262 1.9489 + 2py 0.0207 0.9313 + 3s 0.0193 0.1246 + 3px -0.0006 -0.0045 + 3pz -0.0025 -0.0001 + 3py 0.0027 0.0141 + 4s 0.0000 0.0308 + 3d2+ 0.0000 0.0010 + 3d1+ 0.0000 0.0000 + 3d0 0.0000 0.0044 + 3d1- 0.0000 0.0018 + 3d2- 0.0000 0.0108 + 4px 0.0000 0.0015 + 4pz 0.0000 0.0015 + 4py 0.0000 0.0042 + 4d2+ 0.0000 0.0009 + 4d1+ 0.0000 0.0000 + 4d0 0.0000 0.0023 + 4d1- 0.0000 0.0003 + 4d2- 0.0000 -0.0002 + Total 0.8304 8.3392 + + N-E 0.1696 -0.3392 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= -1.0429 Z= 0.0000 Total= 1.0429 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -13.8422 XY= 0.0000 XZ= 0.0000 YY= -13.7067 + YZ= 0.0000 ZZ= -14.3462 + In traceless form (Debye*Ang) + XX= 0.1842 XY= 0.0000 XZ= 0.0000 YY= 0.3876 + YZ= 0.0000 ZZ= -0.5718 + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + H O + Nuclear 1.0000 8.0000 + Electronic -0.8991 -8.2018 + + Total 0.1009 -0.2018 + + Natural Bond Order Analysis for root number: 2 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H :E O :E 0.891 | H :x O :E 0.891 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.780 lone pair electrons. + NBO located 3.566 electrons involved in 2 bonds. + The remaining 0.654 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + +--- Stop Module: rasscf at Fri Oct 7 14:34:04 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:34:05 2016 +--- Stop Module: alaska at Fri Oct 7 14:34:06 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: mclr at Fri Oct 7 14:34:06 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCLR with 2000 MB of memory + at 14:34:06 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Ordinary integral handling + No .RLXPT2 or MCKINT , I hope that is OK + Seward mode is assumed, reading perturbation from ONEINT + OrdInt status: non-squared + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 34 + Spin quantum number 0.0 + State symmetry 1 + Number of roots 2 + States considered 1 2 + Weights 0.500 0.500 + + Symmetry species 1 2 3 4 + Skiped sym. species 0 0 0 0 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 12 7 4 + Number of Orbitals 18 12 7 4 + Number of configurations 37 28 20 20 + Number of combinations 40 30 24 26 + Natural orbitals are used in the last CI + RASSCF state energy = -75.7397901863 + Size of explicit Hamiltonian is PCG: 100 + Convergence threshold= 0.00010000 + Max number of iterations in PCG: 200 + + + Perturbation specifications: + ----------------------------- + + Number of perturbations in each symmetry 1 1 1 0 + Type of perturbation: NONE + + Perturbations: + -------------- + + ------------------------------------- + No. Symmetry Center Direction + ------------------------------------- + 1 a1 MLTPL 1 Y + 2 b1 MLTPL 1 X + 3 b2 MLTPL 1 Z + ------------------------------------- + + + Lagrangian multiplier is calculated for root no. = 2 + + Perturbation no: 1 converged in 7 steps. + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= -0.8795 Z= 0.0000 Total= 0.8795 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -14.5299 XY= 0.0000 XZ= 0.0000 YY= -14.1627 + YZ= 0.0000 ZZ= -14.8718 + In traceless form (Debye*Ang) + XX= -0.0126 XY= 0.0000 XZ= 0.0000 YY= 0.5382 + YZ= 0.0000 ZZ= -0.5256 + + The response parameters are written to the file RESP. +--- Stop Module: mclr at Fri Oct 7 14:34:07 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:34:08 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:34:08 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 H x 1 1 2 -1 + 2 H y 1 1 2 1 + 3 O y 3 1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 4 H x 1 1 2 1 + 5 H y 1 1 2 -1 + 6 O x 3 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 7 H z 1 1 2 1 + 8 O z 3 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 9 H z 1 1 2 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + + ****************************************************************** + * * + * The Nuclear repulsion contribution * + * * + ****************************************************************** + + Irreducible representation: a1 + + H x -0.2043091E+01 + H y -0.1488087E+01 + O y 0.2976174E+01 + + + ********************************************************* + * * + * Total Nuclear contribution * + * * + ********************************************************* + + Irreducible representation: a1 + + H x -0.2043091E+01 + H y -0.1488087E+01 + O y 0.2976174E+01 + + + ************************************************************************************************************** + * * + * The Renormalization Contribution * + * * + ************************************************************************************************************** + + Irreducible representation: a1 + + H x 0.2736260E+00 + H y 0.2927031E+00 + O y -0.5854063E+00 + + + ************************************************************************************************************** + * * + * The Kinetic Energy Contribution * + * * + ************************************************************************************************************** + + Irreducible representation: a1 + + H x -0.4863816E+00 + H y -0.4233161E+00 + O y 0.8466322E+00 + + + ************************************************************************************************************** + * * + * The Nuclear Attraction Contribution * + * * + ************************************************************************************************************** + + Irreducible representation: a1 + + H x 0.4696511E+01 + H y 0.4160202E+01 + O y -0.8320403E+01 + + Conventional ERI gradients! + + Wavefunction type: State average CASSCF + + A total of 9079875. entities were prescreened and 8468797. were kept. + + ******************************************************** + * * + * Two-electron contribution * + * * + ******************************************************** + + Irreducible representation: a1 + + H x -0.1967695E+01 + H y -0.1938986E+01 + O y 0.3877971E+01 + + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + H x -0.7428316E-01 + H y 0.1710949E-01 + O y -0.3421897E-01 + +--- Stop Module: alaska at Fri Oct 7 14:34:09 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:34:09 2016 /rc=0 --- diff --git a/test/examples/test034.input.out b/test/examples/test034.input.out new file mode 100644 index 0000000000000000000000000000000000000000..2203028535cc0bb5ec540c60c84e6af18429ae57 --- /dev/null +++ b/test/examples/test034.input.out @@ -0,0 +1,3390 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test034.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test034.input.17679 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:34:10 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + CH molecule + water + Symmetry + X Y + Douglas-Kroll + AMFI + Basis set + C ..... / INLINE + 6.00000000 3 + 14 4 + 50557.501 7524.7856 1694.3276 472.82279 151.71075 + 53.918746 20.659311 8.3839760 3.5770150 1.5471180 + .61301300 .24606800 .09908700 .03468000 + .00005527 -.0000120 .00001185 -.0000156 .00001740 -.0000264 .00004016 + .00043433 -.0000940 .00009271 -.0001140 .00012323 -.0002304 .00059307 + .00231588 -.0005028 .00049893 -.0006731 .00076340 -.0010505 .00107059 + .00987292 -.0021476 .00211800 -.0025323 .00270031 -.0055835 .01671916 + .03521949 -.0077942 .00777839 -.0109003 .01267800 -.0161830 .01105065 + .10419375 -.0237634 .02363282 -.0277807 .03028665 -.0750168 .29532914 + .24127411 -.0600235 .06163057 -.0958713 .12014642 -.1431410 .00515367 + .38401741 -.1153985 .11896802 -.1247806 .12427731 -.4657256 2.1627987 + .30823714 -.1539009 .18806208 -.3932460 .55304311 -.2830282 -6.266140 + .06830554 -.0145946 -.0540304 .67960039 -1.660497 3.6186451 7.2876715 + .00077821 .38958492 -.9814137 1.1978690 .21977066 -6.077981 -5.596529 + .00099049 .53972907 -.1096758 -1.897952 2.6568329 5.9472498 3.6031442 + -.0000893 .18840601 .88473559 -.0044614 -3.596556 -3.682612 -1.725426 + .00004714 .02585753 .29649833 1.0142148 1.8521129 1.1778905 .46167938 + 9 3 + 83.333155 19.557611 6.0803650 2.1793170 .86515000 + .36194400 .15474000 .06542900 .02290000 + .00122406 -.0011444 .00146694 -.0037213 .00715443 -.0106380 .02834771 + .00943894 -.0089796 .01445532 -.0379844 .03646278 -.0181958 .02707123 + .04177441 -.0378456 .04663731 -.1698042 .40106973 -.6206032 1.5581973 + .13183304 -.1292708 .23665375 -.8114152 .70600551 .20755858 -3.065124 + .27891188 -.3784022 .60887342 .24217302 -2.003223 1.3575347 3.6562945 + .36686633 -.2692137 -.3917793 1.3030673 1.6549840 -3.087214 -3.388311 + .27905913 .29175424 -.8700229 -1.200142 .06014000 3.8462612 2.5041343 + .13804807 .54366980 .42005046 -.0905452 -1.254857 -2.931038 -1.331827 + .03419495 .26283081 .57994967 .56980090 .93443306 1.2084896 .41329661 + 4 2 + 1.9000000 .66500000 .23275000 .08146300 + .09873123 -.1455013 .56376833 -1.260215 + .45296608 -.5076809 .43125921 1.6779682 + .43624570 -.1015630 -1.277998 -1.276948 + .27192502 .92519220 .83542052 .55593172 + 3 1 + 1.25 .5 .2 + .31136503 + .51596730 + .37742313 + C 0.000000 0.000000 0.000000 + End of basis + Basis set + H ..... / Inline + 1.0 2 + 7 4 + 82.63637 12.40956 2.823854 0.797670 0.258053 + 0.089891 0.03 + 0.002006 0. 0. 0. + 0.015345 0. 0. 0. + 0.075577 0. 0. 0. + 0.256922 0. 0. 0. + 0. 1. 0. 0. + 0. 0. 1. 0. + 0. 0. 0. 1. + 4 3 + 1.798261 0.466262 0.164372 0.065439 + 0.17705 0. 0. + 0.88556 0. 0. + 0. 1. 0. + 0. 0. 1. + 1 1 + 0.3 + 1.0 + H 0.000000 0.000000 2.15 + End of basis + Basis set + O.ANO-RCC...3s2p1d. + O 0.000000 0.000000 5.0 + End of basis + Basis set + H.ANO-RCC...2s1p. + H2 0.000000 1.000000 6.7 + End of basis + &RASSCF &END + Title + CH molecule. 2Px state. + Symmetry + 2 + Spin + 2 + nActEl + 5 0 0 + Inactive + 4 1 1 0 + Ras2 + 7 3 3 1 + LUMORB + CIRoots + 2 2 + 1 2 + 1 1 + Iterations + 90 90 + ! mv $Project.JobIph $Project.JobIph.2Px + &RASSCF &END + Title + CH molecule. 2Py state. + Symmetry + 3 + Spin + 2 + nActEl + 5 0 0 + Inactive + 4 1 1 0 + Ras2 + 7 3 3 1 + LUMORB + CIRoots + 2 2 + 1 2 + 1 1 + Iterations + 90 90 + ! mv $Project.JobIph $Project.JobIph.2Py + &RASSCF &END + Title + CH molecule. 2Dxy state. + Symmetry + 4 + Spin + 2 + nActEl + 5 0 0 + Inactive + 4 1 1 0 + Ras2 + 7 3 3 1 + LUMORB + Iterations + 90 90 + ! mv $Project.JobIph $Project.JobIph.2Dxy + &RASSCF &END + Title + CH molecule. 2Dx2-y2 state. + Symmetry + 1 + Spin + 2 + nActEl + 5 0 0 + Inactive + 4 1 1 0 + Ras2 + 7 3 3 1 + LUMORB + Iterations + 90 90 + ! mv $Project.JobIph $Project.JobIph.2Dx2-y2 + &RASSCF &END + Title + CH molecule. 1S- state. + Symmetry + 4 + Spin + 4 + nActEl + 5 0 0 + Inactive + 4 1 1 0 + Ras2 + 7 3 3 1 + LUMORB + Iterations + 90 90 + ! mv $Project.JobIph $Project.JobIph.1S- + ! ln -fs $Project.OneInt ONEINT + ! ln -fs $Project.OrdInt ORDINT + ! ln -fs $Project.JobIph.1S- JOB001 + ! ln -fs $Project.JobIph.2Dx2-y2 JOB002 + ! ln -fs $Project.JobIph.2Dxy JOB003 + ! ln -fs $Project.JobIph.2Px JOB004 + ! ln -fs $Project.JobIph.2Py JOB005 + &RASSI &END + SpinOrbit + Nr of JobIph files: + 5 1 1 1 1 1 + 1 + 1 + 1 + 1 + 1 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:34:10 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:34:10 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Relativistic Douglas-Kroll integrals + Atomic mean-field integrals + Two-Electron Repulsion integrals + + Title: + CH molecule + water + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:C..... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + f 3 1 X + Basis set label:H..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 4 X + p 4 3 X + d 1 1 X + Basis set label:O.ANO-RCC...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + Basis set label:H.ANO-RCC...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 2 X + p 4 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 2.150000 0.000000 0.000000 1.137731 + 3 O 0.000000 0.000000 5.000000 0.000000 0.000000 2.645886 + 4 H2 0.000000 1.000000 6.700000 0.000000 0.529177 3.545487 + 5 H2 0.000000 -1.000000 6.700000 0.000000 -0.529177 3.545487 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 H 3 O 4 H2 5 H2 + 1 C 0.000000 + 2 H 2.150000 0.000000 + 3 O 5.000000 2.850000 0.000000 + 4 H2 6.774216 4.658594 1.972308 0.000000 + 5 H2 6.774216 4.658594 1.972308 2.000000 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 H 3 O 4 H2 5 H2 + 1 C 0.000000 + 2 H 1.137731 0.000000 + 3 O 2.645886 1.508155 0.000000 + 4 H2 3.584761 2.465222 1.043701 0.000000 + 5 H2 3.584761 2.465222 1.043701 1.058354 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 C 2 H 3 O 180.00 + 2 H 3 O 4 H2 149.53 + 2 H 3 O 5 H2 149.53 + 4 H2 3 O 5 H2 60.93 + 3 O 4 H2 5 H2 59.53 + 3 O 5 H2 4 H2 59.53 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 2 H 3 O 4 H2 5 H2 149.53 59.53 -180.00 + 2 H 3 O 5 H2 4 H2 149.53 59.53 -180.00 + + + Nuclear Potential Energy 26.01077405 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 33 15 18 6 + +--- Stop Module: seward at Fri Oct 7 14:34:13 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:34:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:34:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.00000 0.00000 1.13773 + 3 O 0.00000 0.00000 2.64589 + 4 H2 0.00000 0.52918 3.54549 + 5 H2 0.00000 -0.52918 3.54549 + -------------------------------------------- + Nuclear repulsion energy = 26.010774 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4767 + Number of determinants 8266 + Number of root(s) required 2 + Root chosen for geometry opt. 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 90 + Maximum number of SX iterations 90 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title:Guess orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 11 of symmetry 1 MO space 2 weight is 0.294672 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 2 MO space 2 weight is 0.046909 + 1 1 90 0 -113.96464650 0.00E+00 -0.69E+00* 3 7 1 0.28E+00* 0.10 0.00 SX NO 0.35 + 2 7 92 0 -114.22093752 -0.26E+00* -0.25E+00* 1 18 3 0.85E-01* 0.07 0.00 SX NO 0.25 + 3 4 94 0 -114.25502605 -0.34E-01* 0.25E+00* 1 18 3 0.21E-01* 0.06 0.00 SX NO 0.14 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 3 of symmetry 3 MO space 2 weight is 0.157536 + 4 6 32 0 -114.27421728 -0.19E-01* -0.44E+00* 4 6 1 -0.16E-01* 0.05 0.00 SX NO 0.22 + 5 7 33 0 -114.29487556 -0.21E-01* 0.30E+00* 4 6 1 -0.13E-01* 0.00 0.00 SX NO 0.17 + 6 4 37 0 -114.30079037 -0.59E-02* 0.84E-01 4 6 1 -0.55E-02* 0.00 1.34 QN YES 0.21 + 7 5 40 0 -114.30172853 -0.94E-03* -0.58E-01 4 8 1 -0.21E-02* 0.00 1.52 QN YES 0.25 + 8 5 44 0 -114.30206309 -0.33E-03* -0.91E-01 6 21 1 -0.14E-02* 0.00 1.73 QN YES 0.19 + 9 6 40 0 -114.30237954 -0.32E-03* -0.13E+00* 4 6 1 0.15E-02* 0.00 2.11 QN YES 0.17 + 10 5 41 0 -114.30276363 -0.38E-03* -0.15E+00* 4 6 1 0.25E-02* 0.00 1.72 QN YES 0.21 + 11 5 42 0 -114.30306475 -0.30E-03* 0.11E+00* 4 6 1 0.29E-02* 0.00 1.50 QN YES 0.20 + 12 5 43 0 -114.30326741 -0.20E-03* -0.87E-01 4 8 1 0.29E-02* 0.00 1.95 QN YES 0.16 + 13 5 42 0 -114.30347942 -0.21E-03* -0.55E-01 4 8 1 0.24E-02* 0.00 1.93 QN YES 0.19 + 14 4 42 0 -114.30362822 -0.15E-03* 0.36E-01 4 8 1 0.14E-02* 0.00 1.17 QN YES 0.17 + 15 4 40 0 -114.30369535 -0.67E-04* 0.21E-01 6 14 1 -0.70E-03* 0.00 0.91 QN YES 0.18 + 16 4 38 0 -114.30371107 -0.16E-04* 0.98E-02 2 15 3 0.31E-03* 0.00 1.44 QN YES 0.22 + 17 4 34 0 -114.30371488 -0.38E-05* 0.25E-02 6 30 1 -0.19E-03* 0.00 0.97 QN YES 0.16 + 18 4 31 0 -114.30371533 -0.45E-06* -0.13E-02 6 14 1 0.10E-03 0.00 0.81 QN YES 0.18 + 19 3 24 0 -114.30371542 -0.96E-07* 0.56E-03 4 21 1 -0.36E-04 0.00 1.12 QN YES 0.16 + 20 3 20 0 -114.30371543 -0.11E-07* -0.30E-03 1 12 2 -0.16E-04 0.00 0.98 QN YES 0.17 + 21 2 17 0 -114.30371544 -0.26E-08 -0.12E-03 6 14 1 -0.68E-05 0.00 1.16 QN YES 0.22 + Convergence after 21 iterations + 22 1 17 0 -114.30371544 -0.38E-09 -0.12E-03 6 16 1 -0.22E-05 0.00 1.16 QN YES 0.24 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -114.419533 + conf/sym 1111111 222 333 4 Coeff Weight + 1 2200000 u00 000 0 -0.96360 0.92853 + 43 2002000 u00 000 0 0.05082 0.00258 + 152 2u000d0 0u0 000 0 -0.05121 0.00262 + 1899 2000000 u00 200 0 -0.11171 0.01248 + 1937 ud00000 u00 200 0 0.06556 0.00430 + 1975 0200000 u00 200 0 -0.07848 0.00616 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -114.187898 + conf/sym 1111111 222 333 4 Coeff Weight + 1 2200000 u00 000 0 -0.09792 0.00959 + 1899 2000000 u00 200 0 0.94826 0.89920 + 1918 2000000 0u0 u0d 0 0.06266 0.00393 + 1923 2000000 u00 002 0 -0.07714 0.00595 + 1975 0200000 u00 200 0 -0.15227 0.02319 + 3069 uu00000 d00 200 0 -0.10350 0.01071 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.960340 1.914681 0.003305 0.023367 0.001275 0.012460 0.007128 + sym 2: 0.989170 0.008660 0.005860 + sym 3: 0.061853 0.006713 0.000675 + sym 4: 0.004515 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.902970 0.098969 0.007425 0.014069 0.000393 0.001984 0.003463 + sym 2: 0.986551 0.008810 0.004642 + sym 3: 1.925112 0.009654 0.027884 + sym 4: 0.008074 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4767 + Number of determinants 8266 + Number of root(s) required 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + Root passed to geometry opt. 2 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -114.30371544 + RASSCF energy for state 2 -114.18789793 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.842E-03 + Max non-diagonal density matrix element -0.124E-03 + Maximum BLB matrix element -0.217E-05 + (orbital pair 6, 16 in symmetry 1) + Norm of electronic gradient 0.520E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -114.41953295 + RASSCF root number 2 Total energy = -114.18789793 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.6470 -11.2502 -1.4040 -0.7491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9253 1.0105 0.0053 0.0177 0.0012 0.0094 + + 1 C 1s 0.0003 1.0073 -0.0093 -0.0074 -0.0032 -0.0142 0.0126 -0.0294 0.1449 -0.0075 + 2 C 1s 0.0012 0.0319 -0.0832 -0.0652 -0.8605 -0.4765 -0.0652 -0.3079 0.6689 -0.2114 + 3 C 1s 0.0000 0.0251 -0.0719 -0.0802 -0.0223 -0.0852 -0.0387 0.4815 0.1260 -1.0223 + 4 C 1s -0.0003 0.0052 -0.0184 -0.0203 -0.0027 -0.0230 -0.0974 -0.0100 -0.0059 0.0225 + 5 C 2pz 0.0009 0.0149 0.0024 -0.0262 -0.1736 0.7574 0.0390 -0.6392 0.5276 -0.1497 + 6 C 2pz 0.0005 0.0120 -0.0067 0.0056 0.0047 -0.0292 0.2154 0.3411 -0.0077 0.4747 + 7 C 2pz -0.0001 -0.0026 0.0013 0.0052 -0.0030 -0.0147 -0.0904 -0.0668 -0.0868 -0.2224 + 8 C 3d0 0.0002 0.0030 0.0096 0.0011 -0.0310 0.0691 -0.5559 0.1942 0.7696 -0.0073 + 9 C 3d0 0.0002 0.0014 0.0056 0.0097 0.0000 0.0006 0.1716 -0.0345 -0.3480 0.0281 + 10 C 3d2+ 0.0000 0.0000 -0.0001 -0.0002 0.0015 0.0023 -0.5983 -0.1056 -0.0023 0.1653 + 11 C 3d2+ 0.0000 0.0000 0.0004 -0.0001 0.0006 0.0003 0.1420 0.0115 0.0015 -0.0206 + 12 C 4f0 0.0000 0.0002 0.0023 0.0005 -0.0078 0.0027 -0.0852 0.0124 -0.3564 -0.0161 + 13 C 4f2+ 0.0000 0.0000 -0.0003 -0.0001 0.0000 -0.0047 -0.0039 -0.0043 -0.0730 -0.0037 + 14 H 1s 0.0000 -0.0017 0.0200 -0.0527 -0.1722 0.1895 -0.2040 0.4614 -0.8347 0.0615 + 15 H 1s -0.0004 -0.0135 -0.0351 -0.0635 -0.0953 0.1419 0.3480 0.5033 -0.3175 0.1023 + 16 H 1s 0.0009 -0.0332 -0.0721 -0.0301 0.0445 -0.0198 -0.0384 -0.2032 -0.1262 0.1525 + 17 H 1s 0.0009 -0.0093 0.0342 0.0582 0.0201 0.0289 0.0873 -0.0714 -0.2340 0.1979 + 18 H 2pz 0.0001 0.0018 0.0082 -0.0210 0.0323 -0.0125 0.1961 -0.0413 0.4514 0.0741 + 19 H 2pz 0.0020 0.0129 -0.0744 -0.0721 -0.0073 0.0127 -0.0802 -0.0132 -0.2877 0.1057 + 20 H 2pz -0.0007 0.0052 -0.0712 -0.0870 0.0215 -0.0580 -0.0302 0.0370 0.1580 -0.1628 + 21 H 3d0 -0.0001 -0.0015 -0.0246 -0.0350 0.0030 -0.0244 -0.1399 -0.0180 -0.3067 -0.0556 + 22 H 3d2+ 0.0000 0.0000 0.0012 0.0003 0.0012 -0.0020 -0.0088 -0.0103 -0.0213 0.0113 + 23 O 1s -1.0001 -0.0002 -0.0215 -0.0264 0.0074 -0.0114 0.0023 -0.0143 0.0262 -0.0109 + 24 O 1s -0.0008 0.0001 0.7939 -0.4762 0.1264 -0.1890 -0.0712 -0.2290 0.0662 -0.1274 + 25 O 1s 0.0003 -0.0009 -0.0299 -0.0463 0.0099 -0.0158 0.0165 -0.0184 0.0750 -0.0179 + 26 O 2pz 0.0006 -0.0004 -0.0271 0.5659 -0.0642 0.0743 -0.0489 0.1361 -0.3391 -0.0032 + 27 O 2pz 0.0026 0.0006 -0.1492 -0.1171 0.0038 -0.0103 -0.0259 0.0278 -0.2615 0.0189 + 28 O 3d0 0.0000 0.0001 0.0139 0.0253 -0.0094 0.0142 0.0108 0.0120 0.0180 0.0099 + 29 O 3d2+ -0.0001 0.0000 -0.0006 -0.0035 0.0005 -0.0011 -0.0013 -0.0010 0.0016 -0.0024 + 30 H2 1s -0.0015 -0.0011 0.3449 0.4768 -0.0662 0.1218 0.1065 0.0772 0.3137 0.0907 + 31 H2 1s -0.0006 -0.0002 -0.0039 -0.0324 -0.0007 0.0096 0.0171 -0.0192 0.1332 0.0222 + 32 H2 2py -0.0001 0.0001 -0.0444 -0.0612 0.0061 -0.0096 -0.0071 -0.0093 -0.0262 -0.0009 + 33 H2 2pz -0.0002 -0.0001 -0.0629 -0.0248 -0.0039 0.0109 0.0272 0.0091 0.0271 0.0207 + + + Orbital 11 12 13 + Energy 0.0000 0.0765 0.1370 + Occ. No. 0.0066 0.0000 0.0000 + + 1 C 1s -0.0037 -0.0296 0.0806 + 2 C 1s 0.0616 -0.4902 0.6277 + 3 C 1s -0.2543 -0.6665 0.4390 + 4 C 1s 0.1452 -0.2138 0.1033 + 5 C 2pz 0.0068 -0.0039 0.4683 + 6 C 2pz -0.1394 -0.2123 0.8445 + 7 C 2pz 0.0600 -0.0924 0.2511 + 8 C 3d0 0.3983 -0.0186 0.1193 + 9 C 3d0 -0.1186 0.0189 0.1268 + 10 C 3d2+ -0.7314 0.0110 -0.0030 + 11 C 3d2+ 0.1781 0.0085 0.0000 + 12 C 4f0 0.0772 0.0400 0.0007 + 13 C 4f2+ -0.0082 0.0044 0.0007 + 14 H 1s 0.1165 0.0648 -0.0198 + 15 H 1s -0.2659 -0.0988 0.4494 + 16 H 1s 0.0899 -1.0977 -2.1385 + 17 H 1s -0.0545 0.5344 2.3427 + 18 H 2pz -0.1117 0.0118 -0.0529 + 19 H 2pz 0.1114 -0.2054 0.0390 + 20 H 2pz -0.0155 -0.7912 0.6224 + 21 H 3d0 0.1023 -0.1621 0.1096 + 22 H 3d2+ -0.0105 0.0075 0.0008 + 23 O 1s -0.0055 -0.0180 0.0382 + 24 O 1s 0.0321 -0.1776 0.2564 + 25 O 1s -0.0213 -0.0643 0.1222 + 26 O 2pz 0.0361 -0.9403 0.5731 + 27 O 2pz 0.0347 -0.7082 0.3744 + 28 O 3d0 -0.0068 -0.0235 0.0014 + 29 O 3d2+ 0.0023 0.0133 -0.0062 + 30 H2 1s -0.0744 1.2783 -1.2103 + 31 H2 1s -0.0101 1.0214 -0.9124 + 32 H2 2py 0.0058 -0.0401 0.0318 + 33 H2 2pz -0.0163 -0.1066 0.0346 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -0.5678 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9877 0.0086 0.0055 + + 1 C 2px 0.0337 -0.9773 -0.1317 -0.0687 + 2 C 2px 0.0233 0.0199 0.8312 -0.3349 + 3 C 2px -0.0014 0.0209 -0.3077 0.1048 + 4 C 3d1+ 0.0130 -0.0120 0.2186 0.8441 + 5 C 3d1+ 0.0076 -0.0012 -0.0442 -0.2532 + 6 C 4f1+ 0.0008 -0.0002 0.0011 0.0982 + 7 C 4f3+ 0.0000 -0.0062 0.0123 -0.0139 + 8 H 2px 0.0071 -0.0247 0.1085 0.1573 + 9 H 2px -0.0048 -0.0204 0.1251 -0.1377 + 10 H 2px -0.0562 -0.0033 -0.0129 0.0851 + 11 H 3d1+ 0.0122 0.0044 -0.0453 -0.0285 + 12 O 2px 0.9711 0.0498 -0.0940 -0.0070 + 13 O 2px 0.0369 0.0097 -0.0188 0.0154 + 14 O 3d1+ 0.0225 0.0030 -0.0082 0.0014 + 15 H2 2px 0.0554 0.0037 -0.0081 -0.0045 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 4 + Energy -0.6403 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9915 0.0085 0.0160 + + 1 C 2py -0.0311 0.9435 0.0880 -0.2462 + 2 C 2py -0.0234 0.0284 0.3710 0.8038 + 3 C 2py 0.0004 -0.0038 -0.1341 -0.1686 + 4 C 3d1- -0.0129 -0.0103 -0.8010 0.2236 + 5 C 3d1- -0.0083 -0.0071 0.2048 -0.0537 + 6 C 4f3- 0.0000 0.0055 0.0027 -0.0044 + 7 C 4f1- -0.0009 0.0155 -0.0851 0.0325 + 8 H 2py -0.0051 0.0349 -0.1674 0.0995 + 9 H 2py 0.0092 0.0406 0.0491 0.1770 + 10 H 2py 0.0449 0.0346 -0.0242 0.0388 + 11 H 3d1- -0.0101 -0.0066 0.0639 -0.0419 + 12 O 2py -0.8035 -0.0302 -0.0064 -0.0566 + 13 O 2py 0.0069 -0.0036 -0.0285 -0.0145 + 14 O 3d1- -0.0351 -0.0045 0.0002 -0.0106 + 15 H2 1s -0.4400 -0.0728 0.0346 -0.1506 + 16 H2 1s 0.0436 -0.0286 0.0248 -0.0632 + 17 H2 2py -0.0014 0.0008 -0.0012 0.0032 + 18 H2 2pz 0.0561 0.0030 -0.0092 0.0046 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0063 + + 1 C 3d2- -0.9655 + 2 C 3d2- 0.2227 + 3 C 4f2- -0.0081 + 4 H 3d2- -0.0206 + 5 O 3d2- 0.0016 + 6 H2 2px 0.0007 + + Von Neumann Entropy (Root 1) = 1.02762 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 3.9013 0.5242 3.7655 0.8085 + 2px 0.9780 -0.0061 1.9375 0.0345 + 2pz 1.4309 -0.0645 0.9601 0.0479 + 2py 0.0672 -0.0241 1.5340 0.0414 + 3d2+ 0.0046 0.0001 0.0003 0.0000 + 3d1+ 0.0120 0.0109 0.0022 0.0000 + 3d0 0.0345 0.0153 0.0152 0.0000 + 3d1- 0.0117 0.0057 0.0123 0.0000 + 3d2- 0.0045 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0001 0.0000 0.0000 0.0000 + 4f1+ 0.0002 0.0000 0.0000 0.0000 + 4f0 0.0017 0.0000 0.0000 0.0000 + 4f1- 0.0002 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 6.4468 0.4615 8.2271 0.9323 + + N-E -0.4468 0.5385 -0.2271 0.0677 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 5.4559 Total= 5.4559 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.6317 + XX= -15.6223 XY= 0.0000 XZ= 0.0000 YY= -11.9948 + YZ= 0.0000 ZZ= -11.8954 + In traceless form (Debye*Ang) + XX= -3.6772 XY= 0.0000 XZ= 0.0000 YY= 1.7640 + YZ= 0.0000 ZZ= 1.9132 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 0.0110 -0.0148 -0.0001 -0.0001 + 2px 0.9560 0.0241 -0.0012 0.0000 + 2pz 0.0131 0.0016 0.0004 0.0000 + 2py -0.0009 0.0000 0.0000 0.0000 + 3d2+ 0.0023 0.0000 0.0000 0.0000 + 3d1+ 0.0035 0.0027 0.0002 0.0000 + 3d0 0.0005 0.0001 -0.0001 0.0000 + 3d1- -0.0001 0.0000 0.0000 0.0000 + 3d2- 0.0022 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0001 0.0000 0.0000 0.0000 + 4f0 -0.0002 0.0000 0.0000 0.0000 + 4f1- 0.0000 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 0.9874 0.0137 -0.0008 -0.0001 + + Total electronic spin= 1.000000 + + + Von Neumann Entropy (Root 2) = 1.15724 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 3.5732 0.2987 3.7564 0.7935 + 2px 0.9801 -0.0087 1.9375 0.0345 + 2pz 0.1357 -0.0278 0.9539 0.0470 + 2py 1.8375 0.0916 1.5319 0.0411 + 3d2+ 0.0079 0.0001 0.0003 0.0000 + 3d1+ 0.0094 0.0102 0.0022 0.0000 + 3d0 0.0173 -0.0012 0.0113 0.0000 + 3d1- 0.0126 0.0129 0.0130 0.0000 + 3d2- 0.0080 0.0001 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0002 0.0000 0.0000 0.0000 + 4f0 0.0020 0.0000 0.0000 0.0000 + 4f1- 0.0015 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0001 0.0000 0.0000 0.0000 + Total 6.5855 0.3759 8.2064 0.9161 + + N-E -0.5855 0.6241 -0.2064 0.0839 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 5.0917 Total= 5.0917 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.6317 + XX= -16.0880 XY= 0.0000 XZ= 0.0000 YY= -17.4632 + YZ= 0.0000 ZZ= -5.1773 + In traceless form (Debye*Ang) + XX= -4.7677 XY= 0.0000 XZ= 0.0000 YY= -6.8306 + YZ= 0.0000 ZZ= 11.5983 + + Mulliken spin population Analysis for root number: 2 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 0.0935 -0.0426 -0.0004 -0.0008 + 2px 0.9437 0.0217 -0.0011 0.0000 + 2pz -0.0203 -0.0018 0.0004 0.0000 + 2py 0.0100 -0.0064 0.0002 0.0000 + 3d2+ 0.0030 0.0000 0.0000 0.0000 + 3d1+ 0.0025 0.0021 0.0001 0.0000 + 3d0 -0.0040 -0.0001 -0.0004 0.0000 + 3d1- -0.0005 -0.0005 0.0000 0.0000 + 3d2- 0.0029 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0000 0.0000 0.0000 0.0000 + 4f0 -0.0003 0.0000 0.0000 0.0000 + 4f1- -0.0001 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 1.0303 -0.0275 -0.0012 -0.0008 + + Total electronic spin= 1.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + +--- Stop Module: rasscf at Fri Oct 7 14:34:34 2016 /rc=0 --- +--- Module rasscf spent 20 seconds +*** +--- Start Module: rasscf at Fri Oct 7 14:34:36 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:34:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.00000 0.00000 1.13773 + 3 O 0.00000 0.00000 2.64589 + 4 H2 0.00000 0.52918 3.54549 + 5 H2 0.00000 -0.52918 3.54549 + -------------------------------------------- + Nuclear repulsion energy = 26.010774 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 3 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4767 + Number of determinants 8266 + Number of root(s) required 2 + Root chosen for geometry opt. 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 90 + Maximum number of SX iterations 90 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 9 0 -114.29904874 0.00E+00 0.42E-01 2 13 2 -0.27E-01* 0.35 0.00 SX NO 0.25 + 2 3 9 0 -114.30264397 -0.36E-02* 0.26E-01 2 8 2 0.81E-02* 0.35 0.00 SX NO 0.15 + 3 3 9 0 -114.30318917 -0.55E-03* 0.16E-01 2 8 2 0.43E-02* 0.35 0.00 SX NO 0.27 + 4 4 9 0 -114.30335074 -0.16E-03* 0.93E-02 2 8 2 0.24E-02* 0.35 0.00 SX NO 0.17 + 5 4 9 0 -114.30340888 -0.58E-04* 0.13E-01 2 6 2 0.14E-02* 0.35 2.50 LS YES 0.12 + 6 4 8 0 -114.30344370 -0.35E-04* -0.39E-02 2 13 2 0.44E-03* 0.35 1.15 QN YES 0.20 + 7 4 7 0 -114.30344594 -0.22E-05* -0.18E-02 2 9 2 0.19E-03* 0.35 1.46 LS YES 0.14 + 8 4 7 0 -114.30344619 -0.25E-06* 0.82E-03 2 8 2 -0.16E-03* 0.35 1.01 QN YES 0.11 + 9 4 6 0 -114.30344645 -0.26E-06* 0.36E-03 2 9 2 0.40E-04 0.35 1.43 LS YES 0.13 + 10 3 6 0 -114.30344648 -0.26E-07* -0.16E-03 2 13 2 -0.31E-04 0.35 1.00 QN YES 0.23 + 11 1 5 0 -114.30344648 -0.77E-08 0.10E-03 2 13 2 -0.90E-05 0.35 1.45 QN YES 0.09 + Convergence after 11 iterations + 12 2 5 0 -114.30344649 -0.21E-08 0.10E-03 2 13 2 0.61E-05 0.35 1.45 QN YES 0.13 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -114.420334 + conf/sym 1111111 222 333 4 Coeff Weight + 1 2200000 000 u00 0 0.96365 0.92862 + 43 2002000 000 u00 0 -0.05090 0.00259 + 153 2u000d0 000 00u 0 -0.05133 0.00264 + 1891 2000000 200 u00 0 -0.11147 0.01243 + 1929 ud00000 200 u00 0 0.06596 0.00435 + 1967 0200000 200 u00 0 -0.07845 0.00615 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -114.186559 + conf/sym 1111111 222 333 4 Coeff Weight + 1 2200000 000 u00 0 0.09764 0.00953 + 1891 2000000 200 u00 0 0.94853 0.89970 + 1893 2000000 020 u00 0 -0.07617 0.00580 + 1912 2000000 ud0 00u 0 0.06427 0.00413 + 1932 ud00000 u0d u00 0 -0.05165 0.00267 + 1967 0200000 200 u00 0 -0.15204 0.02312 + 3063 uu00000 200 d00 0 -0.10265 0.01054 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.960397 1.914823 0.007147 0.023387 0.001279 0.012443 0.003286 + sym 2: 0.061615 0.000661 0.006666 + sym 3: 0.989148 0.005866 0.008786 + sym 4: 0.004498 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.903388 0.098517 0.003475 0.014102 0.000391 0.001993 0.007446 + sym 2: 1.925561 0.027303 0.009648 + sym 3: 0.986481 0.004655 0.008920 + sym 4: 0.008120 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 3 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4767 + Number of determinants 8266 + Number of root(s) required 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + Root passed to geometry opt. 2 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -114.30344649 + RASSCF energy for state 2 -114.18655927 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.292E-03 + Max non-diagonal density matrix element 0.101E-03 + Maximum BLB matrix element 0.608E-05 + (orbital pair 2, 13 in symmetry 2) + Norm of electronic gradient 0.519E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -114.42033370 + RASSCF root number 2 Total energy = -114.18655927 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.6469 -11.2500 -1.4041 -0.7492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9255 1.0104 0.0066 0.0177 0.0012 0.0094 + + 1 C 1s 0.0003 1.0073 -0.0093 -0.0074 -0.0032 -0.0141 0.0040 -0.0296 0.1449 -0.0073 + 2 C 1s 0.0012 0.0319 -0.0832 -0.0652 -0.8603 -0.4766 -0.0589 -0.3101 0.6681 -0.2090 + 3 C 1s 0.0000 0.0251 -0.0720 -0.0802 -0.0225 -0.0849 0.2514 0.4782 0.1259 -1.0234 + 4 C 1s -0.0003 0.0052 -0.0184 -0.0203 -0.0028 -0.0229 -0.1425 -0.0105 -0.0061 0.0237 + 5 C 2pz 0.0009 0.0149 0.0025 -0.0261 -0.1741 0.7576 -0.0049 -0.6402 0.5258 -0.1468 + 6 C 2pz 0.0005 0.0120 -0.0067 0.0056 0.0047 -0.0293 0.1412 0.3414 -0.0084 0.4749 + 7 C 2pz -0.0001 -0.0026 0.0013 0.0052 -0.0030 -0.0147 -0.0607 -0.0673 -0.0865 -0.2223 + 8 C 3d0 0.0002 0.0030 0.0096 0.0011 -0.0310 0.0689 -0.3916 0.1943 0.7674 -0.0067 + 9 C 3d0 0.0002 0.0014 0.0056 0.0097 0.0000 0.0006 0.1172 -0.0346 -0.3477 0.0283 + 10 C 3d2+ 0.0000 0.0000 -0.0001 -0.0001 -0.0013 -0.0021 -0.7362 0.1035 0.0086 -0.1599 + 11 C 3d2+ 0.0000 0.0000 0.0004 0.0000 -0.0005 -0.0003 0.1779 -0.0114 -0.0036 0.0195 + 12 C 4f0 0.0000 0.0002 0.0023 0.0005 -0.0078 0.0027 -0.0774 0.0127 -0.3584 -0.0160 + 13 C 4f2+ 0.0000 0.0000 -0.0003 -0.0001 0.0000 0.0048 -0.0082 0.0044 0.0732 0.0037 + 14 H 1s 0.0000 -0.0017 0.0201 -0.0526 -0.1723 0.1893 -0.1172 0.4622 -0.8340 0.0595 + 15 H 1s -0.0004 -0.0135 -0.0352 -0.0635 -0.0955 0.1417 0.2605 0.5037 -0.3128 0.1009 + 16 H 1s 0.0009 -0.0332 -0.0721 -0.0300 0.0447 -0.0200 -0.0866 -0.2034 -0.1277 0.1542 + 17 H 1s 0.0009 -0.0093 0.0342 0.0582 0.0201 0.0289 0.0539 -0.0712 -0.2335 0.1989 + 18 H 2pz 0.0001 0.0018 0.0081 -0.0210 0.0322 -0.0125 0.1106 -0.0414 0.4522 0.0740 + 19 H 2pz 0.0020 0.0129 -0.0745 -0.0721 -0.0073 0.0128 -0.1088 -0.0140 -0.2873 0.1076 + 20 H 2pz -0.0007 0.0052 -0.0712 -0.0870 0.0214 -0.0577 0.0154 0.0360 0.1586 -0.1621 + 21 H 3d0 -0.0001 -0.0015 -0.0246 -0.0350 0.0030 -0.0243 -0.1013 -0.0182 -0.3065 -0.0550 + 22 H 3d2+ 0.0000 0.0000 0.0012 0.0004 -0.0002 0.0007 -0.0132 0.0085 0.0173 -0.0120 + 23 O 1s -1.0001 -0.0002 -0.0215 -0.0264 0.0074 -0.0114 0.0054 -0.0143 0.0262 -0.0109 + 24 O 1s -0.0008 0.0001 0.7938 -0.4763 0.1266 -0.1887 -0.0319 -0.2294 0.0656 -0.1270 + 25 O 1s 0.0003 -0.0009 -0.0299 -0.0463 0.0099 -0.0157 0.0213 -0.0186 0.0749 -0.0179 + 26 O 2pz 0.0006 -0.0004 -0.0272 0.5659 -0.0642 0.0744 -0.0344 0.1348 -0.3382 -0.0012 + 27 O 2pz 0.0026 0.0006 -0.1492 -0.1171 0.0038 -0.0102 -0.0332 0.0265 -0.2607 0.0212 + 28 O 3d0 0.0000 0.0001 0.0139 0.0253 -0.0094 0.0142 0.0066 0.0121 0.0182 0.0098 + 29 O 3d2+ -0.0001 0.0000 -0.0006 -0.0035 0.0005 -0.0012 -0.0005 -0.0023 -0.0012 -0.0004 + 30 H2 1s -0.0015 -0.0011 0.3450 0.4769 -0.0662 0.1214 0.0713 0.0794 0.3134 0.0874 + 31 H2 1s -0.0006 -0.0002 -0.0039 -0.0325 -0.0007 0.0095 0.0093 -0.0183 0.1331 0.0207 + 32 H2 2py -0.0001 0.0001 -0.0444 -0.0612 0.0061 -0.0096 -0.0062 -0.0091 -0.0262 -0.0010 + 33 H2 2pz -0.0002 -0.0001 -0.0629 -0.0248 -0.0039 0.0110 0.0166 0.0087 0.0271 0.0211 + + + Orbital 11 12 13 + Energy 0.0000 0.0762 0.1370 + Occ. No. 0.0053 0.0000 0.0000 + + 1 C 1s -0.0122 -0.0297 0.0805 + 2 C 1s 0.0680 -0.4914 0.6272 + 3 C 1s 0.0344 -0.6673 0.4385 + 4 C 1s 0.1004 -0.2139 0.1031 + 5 C 2pz -0.0359 -0.0043 0.4682 + 6 C 2pz -0.2145 -0.2128 0.8442 + 7 C 2pz 0.0902 -0.0923 0.2509 + 8 C 3d0 0.5619 -0.0184 0.1193 + 9 C 3d0 -0.1727 0.0188 0.1268 + 10 C 3d2+ -0.5940 -0.0078 0.0002 + 11 C 3d2+ 0.1412 -0.0052 -0.0021 + 12 C 4f0 0.0846 0.0401 0.0007 + 13 C 4f2+ -0.0032 -0.0046 -0.0006 + 14 H 1s 0.2015 0.0648 -0.0196 + 15 H 1s -0.3531 -0.1002 0.4492 + 16 H 1s 0.0425 -1.0949 -2.1395 + 17 H 1s -0.0884 0.5325 2.3429 + 18 H 2pz -0.1959 0.0117 -0.0530 + 19 H 2pz 0.0820 -0.2059 0.0385 + 20 H 2pz 0.0296 -0.7917 0.6218 + 21 H 3d0 0.1403 -0.1624 0.1094 + 22 H 3d2+ -0.0065 -0.0053 -0.0004 + 23 O 1s -0.0023 -0.0181 0.0382 + 24 O 1s 0.0715 -0.1782 0.2564 + 25 O 1s -0.0165 -0.0645 0.1222 + 26 O 2pz 0.0497 -0.9414 0.5721 + 27 O 2pz 0.0271 -0.7094 0.3734 + 28 O 3d0 -0.0109 -0.0235 0.0013 + 29 O 3d2+ 0.0026 0.0131 -0.0063 + 30 H2 1s -0.1085 1.2799 -1.2090 + 31 H2 1s -0.0174 1.0222 -0.9115 + 32 H2 2py 0.0066 -0.0398 0.0318 + 33 H2 2pz -0.0269 -0.1070 0.0343 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -0.5679 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9916 0.0156 0.0085 + + 1 C 2px 0.0360 -0.9499 -0.2266 -0.0896 + 2 C 2px 0.0235 -0.0313 0.8244 -0.3657 + 3 C 2px -0.0015 0.0040 -0.1752 0.1310 + 4 C 3d1+ 0.0131 0.0098 0.2228 0.8050 + 5 C 3d1+ 0.0077 0.0068 -0.0520 -0.2067 + 6 C 4f1+ 0.0008 -0.0157 0.0326 0.0852 + 7 C 4f3+ 0.0000 0.0058 0.0039 0.0025 + 8 H 2px 0.0071 -0.0337 0.0970 0.1648 + 9 H 2px -0.0048 -0.0404 0.1744 -0.0429 + 10 H 2px -0.0564 -0.0275 0.0207 0.0302 + 11 H 3d1+ 0.0121 0.0054 -0.0402 -0.0605 + 12 O 2px 0.9710 0.0659 -0.1197 -0.0113 + 13 O 2px 0.0367 0.0153 -0.0367 0.0143 + 14 O 3d1+ 0.0225 0.0038 -0.0086 -0.0012 + 15 H2 2px 0.0554 0.0049 -0.0072 -0.0032 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 4 + Energy -0.6404 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9877 0.0055 0.0087 + + 1 C 2py -0.0301 0.9734 0.0695 -0.1447 + 2 C 2py -0.0233 -0.0203 0.3364 0.8202 + 3 C 2py 0.0003 -0.0206 -0.1076 -0.3026 + 4 C 3d1- -0.0128 0.0120 -0.8409 0.2184 + 5 C 3d1- -0.0083 0.0011 0.2515 -0.0448 + 6 C 4f3- 0.0000 -0.0064 -0.0137 -0.0130 + 7 C 4f1- -0.0009 0.0002 -0.0984 0.0016 + 8 H 2py -0.0051 0.0255 -0.1607 0.1101 + 9 H 2py 0.0093 0.0212 0.1440 0.1272 + 10 H 2py 0.0448 0.0069 -0.0811 -0.0034 + 11 H 3d1- -0.0101 -0.0053 0.0339 -0.0458 + 12 O 2py -0.8036 -0.0245 -0.0120 -0.0455 + 13 O 2py 0.0066 -0.0023 -0.0331 -0.0040 + 14 O 3d1- -0.0351 -0.0034 -0.0029 -0.0097 + 15 H2 1s -0.4396 -0.0457 0.0485 -0.0994 + 16 H2 1s 0.0438 -0.0150 0.0356 -0.0310 + 17 H2 2py -0.0014 0.0004 -0.0012 -0.0008 + 18 H2 2pz 0.0560 0.0023 -0.0100 0.0049 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0063 + + 1 C 3d2- -0.9657 + 2 C 3d2- 0.2225 + 3 C 4f2- -0.0080 + 4 H 3d2- -0.0203 + 5 O 3d2- 0.0016 + 6 H2 2px 0.0007 + + Von Neumann Entropy (Root 1) = 1.02721 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 3.9012 0.5237 3.7655 0.8084 + 2px 0.0686 -0.0294 1.9383 0.0346 + 2pz 1.4318 -0.0643 0.9599 0.0479 + 2py 0.9729 0.0017 1.5338 0.0414 + 3d2+ 0.0046 0.0001 0.0003 0.0000 + 3d1+ 0.0121 0.0079 0.0020 0.0000 + 3d0 0.0344 0.0152 0.0152 0.0000 + 3d1- 0.0116 0.0091 0.0125 0.0000 + 3d2- 0.0045 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0001 0.0000 0.0000 0.0000 + 4f1+ 0.0002 0.0000 0.0000 0.0000 + 4f0 0.0017 0.0000 0.0000 0.0000 + 4f1- 0.0002 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 6.4439 0.4640 8.2276 0.9322 + + N-E -0.4439 0.5360 -0.2276 0.0678 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 5.4445 Total= 5.4445 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.6317 + XX= -13.5835 XY= 0.0000 XZ= 0.0000 YY= -14.0576 + YZ= 0.0000 ZZ= -11.8663 + In traceless form (Debye*Ang) + XX= -0.6216 XY= 0.0000 XZ= 0.0000 YY= -1.3326 + YZ= 0.0000 ZZ= 1.9543 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 0.0111 -0.0147 -0.0001 -0.0001 + 2px -0.0009 0.0000 0.0000 0.0000 + 2pz 0.0130 0.0015 0.0004 0.0000 + 2py 0.9522 0.0270 -0.0006 0.0000 + 3d2+ 0.0023 0.0000 0.0000 0.0000 + 3d1+ -0.0001 0.0000 0.0000 0.0000 + 3d0 0.0005 0.0001 -0.0001 0.0000 + 3d1- 0.0035 0.0031 0.0002 0.0000 + 3d2- 0.0022 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0000 0.0000 0.0000 0.0000 + 4f0 -0.0002 0.0000 0.0000 0.0000 + 4f1- 0.0001 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 0.9836 0.0169 -0.0002 -0.0002 + + Total electronic spin= 1.000000 + + + Von Neumann Entropy (Root 2) = 1.15539 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 3.5726 0.2991 3.7564 0.7937 + 2px 1.8525 0.0757 1.9339 0.0346 + 2pz 0.1358 -0.0278 0.9538 0.0470 + 2py 0.9751 -0.0008 1.5337 0.0411 + 3d2+ 0.0079 0.0001 0.0003 0.0000 + 3d1+ 0.0133 0.0140 0.0025 0.0000 + 3d0 0.0173 -0.0012 0.0114 0.0000 + 3d1- 0.0090 0.0084 0.0125 0.0000 + 3d2- 0.0080 0.0001 0.0000 0.0000 + 4f3+ 0.0001 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0014 0.0000 0.0000 0.0000 + 4f0 0.0020 0.0000 0.0000 0.0000 + 4f1- 0.0002 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 6.5951 0.3676 8.2044 0.9165 + + N-E -0.5951 0.6324 -0.2044 0.0835 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 5.1313 Total= 5.1313 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.6317 + XX= -19.0356 XY= 0.0000 XZ= 0.0000 YY= -14.4937 + YZ= 0.0000 ZZ= -5.2424 + In traceless form (Debye*Ang) + XX= -9.1675 XY= 0.0000 XZ= 0.0000 YY= -2.3547 + YZ= 0.0000 ZZ= 11.5223 + + Mulliken spin population Analysis for root number: 2 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 0.0930 -0.0425 -0.0004 -0.0008 + 2px 0.0089 -0.0056 0.0003 0.0000 + 2pz -0.0202 -0.0018 0.0004 0.0000 + 2py 0.9402 0.0246 -0.0006 0.0000 + 3d2+ 0.0030 0.0000 0.0000 0.0000 + 3d1+ -0.0005 -0.0005 0.0000 0.0000 + 3d0 -0.0040 -0.0001 -0.0004 0.0000 + 3d1- 0.0025 0.0025 0.0002 0.0000 + 3d2- 0.0029 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ -0.0001 0.0000 0.0000 0.0000 + 4f0 -0.0003 0.0000 0.0000 0.0000 + 4f1- 0.0000 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 1.0256 -0.0233 -0.0005 -0.0009 + + Total electronic spin= 1.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + +--- Stop Module: rasscf at Fri Oct 7 14:34:46 2016 /rc=0 --- +--- Module rasscf spent 10 seconds +*** +--- Start Module: rasscf at Fri Oct 7 14:34:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:34:47 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.00000 0.00000 1.13773 + 3 O 0.00000 0.00000 2.64589 + 4 H2 0.00000 0.52918 3.54549 + 5 H2 0.00000 -0.52918 3.54549 + -------------------------------------------- + Nuclear repulsion energy = 26.010774 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4693 + Number of determinants 8318 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 90 + Maximum number of SX iterations 90 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 16 1 -114.32730222 0.00E+00 -0.45E-01 2 12 2 0.64E-01* 0.27 0.00 SX NO 0.26 + 2 3 15 1 -114.33174725 -0.44E-02* -0.25E-01 2 12 2 0.11E-01* 0.27 0.00 SX NO 0.11 + 3 1 13 1 -114.33207955 -0.33E-03* -0.11E-01 2 12 2 0.18E-02* 0.27 0.00 SX NO 0.11 + 4 6 14 1 -114.33216915 -0.90E-04* 0.95E-02 6 28 1 0.20E-02* 0.27 0.00 SX NO 0.22 + 5 6 13 1 -114.33220449 -0.35E-04* 0.99E-02 6 28 1 0.95E-03* 0.27 2.10 LS YES 0.11 + 6 6 12 1 -114.33221776 -0.13E-04* -0.81E-02 2 12 2 -0.36E-03* 0.27 1.06 QN YES 0.18 + 7 3 11 1 -114.33221975 -0.20E-05* 0.74E-02 2 13 2 -0.14E-03* 0.27 1.55 QN YES 0.09 + 8 5 10 1 -114.33222054 -0.80E-06* -0.34E-02 2 12 2 0.58E-04 0.27 1.26 QN YES 0.10 + 9 6 10 1 -114.33222075 -0.20E-06* 0.47E-02 2 12 2 0.55E-04 0.27 1.72 QN YES 0.14 + 10 6 9 1 -114.33222089 -0.14E-06* 0.26E-02 2 9 2 0.28E-04 0.27 1.36 QN YES 0.21 + 11 4 9 1 -114.33222094 -0.46E-07* -0.16E-02 2 13 2 0.21E-04 0.27 1.58 QN YES 0.09 + 12 3 8 1 -114.33222096 -0.20E-07* -0.44E-03 2 12 2 -0.13E-04 0.27 1.31 QN YES 0.09 + 13 3 7 1 -114.33222096 -0.42E-08 0.21E-03 6 28 1 -0.53E-05 0.27 1.36 QN YES 0.10 + Convergence after 13 iterations + 14 1 7 1 -114.33222096 -0.68E-09 0.21E-03 6 30 1 0.25E-05 0.27 1.36 QN YES 0.20 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -114.332221 + conf/sym 1111111 222 333 4 Coeff Weight + 407 2u00000 d00 u00 0 0.46877 0.21975 + 410 2u00000 u00 d00 0 0.85259 0.72690 + 423 2u00000 0u0 00d 0 0.06076 0.00369 + 572 ud0u000 u00 d00 0 0.05063 0.00256 + 2927 uuu0000 d00 d00 0 -0.07775 0.00605 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.957521 0.992449 0.012079 0.017061 0.000741 0.005393 0.007727 + sym 2: 0.984006 0.011607 0.005870 + sym 3: 0.983853 0.005795 0.011832 + sym 4: 0.004065 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4693 + Number of determinants 8318 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -114.33222096 + RASSCF energy for state 1 -114.33222096 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.840E-03 + Max non-diagonal density matrix element 0.215E-03 + Maximum BLB matrix element 0.251E-05 + (orbital pair 6, 30 in symmetry 1) + Norm of electronic gradient 0.831E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -114.33222096 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.6425 -11.2467 -1.3998 -0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9575 0.9924 0.0121 0.0171 0.0007 0.0054 + + 1 C 1s 0.0003 1.0072 -0.0092 -0.0080 -0.0068 -0.0108 0.0003 -0.0408 0.1557 -0.0141 + 2 C 1s 0.0012 0.0280 -0.0854 -0.0549 -0.8324 -0.4867 -0.0009 -0.4075 0.7614 -0.2606 + 3 C 1s 0.0000 0.0250 -0.0720 -0.0806 -0.0217 -0.0106 0.0311 0.2481 0.1612 -0.7278 + 4 C 1s -0.0003 0.0052 -0.0184 -0.0206 -0.0025 -0.0028 -0.0014 -0.0576 0.0105 0.0555 + 5 C 2pz 0.0009 0.0136 0.0008 -0.0124 -0.2255 0.7656 -0.0111 -0.6447 0.7092 -0.0993 + 6 C 2pz 0.0005 0.0121 -0.0066 0.0051 0.0065 -0.0465 0.0188 0.3627 0.0622 0.5270 + 7 C 2pz -0.0001 -0.0026 0.0014 0.0047 -0.0012 -0.0190 -0.0057 -0.0954 -0.1719 -0.2506 + 8 C 3d0 0.0002 0.0028 0.0094 0.0022 -0.0313 0.0261 -0.0075 0.2474 0.9411 -0.4522 + 9 C 3d0 0.0002 0.0015 0.0057 0.0094 0.0009 0.0073 0.0032 -0.0364 -0.3950 0.1731 + 10 C 3d2+ 0.0000 0.0000 -0.0001 -0.0002 0.0002 -0.0016 -0.9626 0.0233 0.0034 0.0079 + 11 C 3d2+ 0.0000 0.0000 0.0004 -0.0001 0.0001 0.0000 0.1754 -0.0041 0.0038 -0.0025 + 12 C 4f0 0.0000 0.0002 0.0023 0.0009 -0.0066 0.0128 -0.0017 0.0485 -0.1803 -0.0934 + 13 C 4f2+ 0.0000 0.0000 -0.0003 -0.0001 0.0000 0.0007 -0.0371 0.0015 -0.0132 0.0027 + 14 H 1s 0.0000 -0.0025 0.0189 -0.0455 -0.1828 0.1846 0.0049 0.4955 -0.9681 -0.1065 + 15 H 1s -0.0004 -0.0134 -0.0362 -0.0571 -0.1008 0.1345 0.0160 0.4699 -0.4904 0.4674 + 16 H 1s 0.0009 -0.0328 -0.0719 -0.0304 0.0432 -0.0493 -0.0090 -0.1379 -0.1300 0.0576 + 17 H 1s 0.0010 -0.0093 0.0343 0.0584 0.0220 0.0137 -0.0031 0.0403 -0.2894 0.1742 + 18 H 2pz 0.0001 0.0018 0.0081 -0.0212 0.0310 -0.0167 0.0025 -0.0614 0.5340 0.1521 + 19 H 2pz 0.0020 0.0128 -0.0745 -0.0709 -0.0072 0.0261 -0.0026 0.0187 -0.4167 0.0240 + 20 H 2pz -0.0007 0.0053 -0.0709 -0.0886 0.0227 -0.0412 0.0031 -0.0139 0.1892 -0.1505 + 21 H 3d0 -0.0001 -0.0013 -0.0247 -0.0351 0.0043 -0.0102 -0.0025 -0.0100 -0.3023 -0.1152 + 22 H 3d2+ 0.0000 0.0000 0.0012 0.0003 0.0005 -0.0004 -0.0422 0.0002 -0.0011 -0.0014 + 23 O 1s -1.0001 -0.0002 -0.0215 -0.0268 0.0074 -0.0111 -0.0003 -0.0144 0.0284 -0.0082 + 24 O 1s -0.0008 0.0002 0.7940 -0.4844 0.1227 -0.1688 -0.0067 -0.2247 0.0670 -0.1517 + 25 O 1s 0.0003 -0.0010 -0.0298 -0.0468 0.0096 -0.0166 0.0003 -0.0201 0.0865 -0.0069 + 26 O 2pz 0.0006 -0.0003 -0.0267 0.5686 -0.0540 0.0763 0.0046 0.1539 -0.3651 0.0123 + 27 O 2pz 0.0027 0.0007 -0.1491 -0.1166 0.0037 0.0010 0.0021 0.0471 -0.3001 0.0336 + 28 O 3d0 0.0000 0.0000 0.0139 0.0260 -0.0097 0.0119 0.0003 0.0122 0.0158 0.0139 + 29 O 3d2+ -0.0001 0.0000 -0.0006 -0.0035 0.0005 -0.0009 0.0026 -0.0019 0.0009 -0.0026 + 30 H2 1s -0.0015 -0.0013 0.3451 0.4802 -0.0649 0.0938 0.0004 0.0569 0.3550 0.1058 + 31 H2 1s -0.0007 -0.0002 -0.0040 -0.0323 -0.0028 0.0033 -0.0017 -0.0293 0.1526 0.0099 + 32 H2 2py -0.0001 0.0001 -0.0444 -0.0613 0.0056 -0.0078 -0.0008 -0.0060 -0.0314 -0.0028 + 33 H2 2pz -0.0002 -0.0001 -0.0629 -0.0242 -0.0048 0.0084 0.0013 0.0099 0.0239 0.0328 + + + Orbital 11 12 13 + Energy 0.0000 0.0771 0.1397 + Occ. No. 0.0077 0.0000 0.0000 + + 1 C 1s -0.0319 -0.0234 0.0756 + 2 C 1s -0.1971 -0.4285 0.5633 + 3 C 1s -0.9326 -0.6000 0.3612 + 4 C 1s 0.1046 -0.1975 0.0799 + 5 C 2pz -0.0726 0.0542 0.4142 + 6 C 2pz -0.0685 -0.1375 0.7545 + 7 C 2pz 0.0100 -0.0803 0.2274 + 8 C 3d0 0.4583 0.0066 0.1248 + 9 C 3d0 -0.1120 0.0543 0.1257 + 10 C 3d2+ -0.0272 0.0011 -0.0008 + 11 C 3d2+ 0.0062 0.0006 -0.0007 + 12 C 4f0 0.1205 0.0363 0.0004 + 13 C 4f2+ 0.0010 0.0007 0.0003 + 14 H 1s 0.1769 0.0709 -0.0191 + 15 H 1s -0.2598 -0.1155 0.4548 + 16 H 1s 0.2887 -1.1804 -2.0983 + 17 H 1s 0.1572 0.4882 2.4273 + 18 H 2pz -0.1241 0.0120 -0.0447 + 19 H 2pz 0.1671 -0.1910 0.0135 + 20 H 2pz -0.1293 -0.8400 0.6558 + 21 H 3d0 0.0956 -0.1493 0.0922 + 22 H 3d2+ 0.0001 0.0020 0.0003 + 23 O 1s -0.0067 -0.0195 0.0406 + 24 O 1s 0.0243 -0.1860 0.2681 + 25 O 1s -0.0237 -0.0675 0.1282 + 26 O 2pz 0.0578 -0.9324 0.5548 + 27 O 2pz 0.0649 -0.7011 0.3583 + 28 O 3d0 -0.0050 -0.0242 0.0027 + 29 O 3d2+ 0.0008 0.0133 -0.0064 + 30 H2 1s -0.0916 1.2864 -1.2085 + 31 H2 1s -0.0224 1.0289 -0.9167 + 32 H2 2py 0.0105 -0.0399 0.0308 + 33 H2 2pz -0.0103 -0.1082 0.0364 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -0.5635 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9840 0.0116 0.0059 + + 1 C 2px 0.0343 -0.9693 -0.1548 -0.0628 + 2 C 2px 0.0230 -0.0216 0.8868 -0.2309 + 3 C 2px -0.0015 0.0133 -0.2557 0.0501 + 4 C 3d1+ 0.0128 -0.0078 0.1365 0.8709 + 5 C 3d1+ 0.0076 0.0013 -0.0124 -0.2413 + 6 C 4f1+ 0.0007 -0.0048 0.0004 0.1225 + 7 C 4f3+ 0.0000 -0.0270 0.0375 0.0000 + 8 H 2px 0.0069 -0.0270 0.0675 0.1601 + 9 H 2px -0.0051 -0.0262 0.1435 -0.1251 + 10 H 2px -0.0557 -0.0121 -0.0201 0.0588 + 11 H 3d1+ 0.0117 0.0035 -0.0339 -0.0388 + 12 O 2px 0.9711 0.0582 -0.1005 -0.0128 + 13 O 2px 0.0374 0.0133 -0.0276 0.0192 + 14 O 3d1+ 0.0226 0.0032 -0.0082 -0.0010 + 15 H2 2px 0.0555 0.0041 -0.0068 -0.0064 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 4 + Energy -0.6361 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9839 0.0058 0.0118 + + 1 C 2py -0.0304 0.9635 0.0665 -0.1726 + 2 C 2py -0.0232 0.0240 0.2291 0.8750 + 3 C 2py 0.0004 -0.0122 -0.0496 -0.2494 + 4 C 3d1- -0.0127 0.0105 -0.8700 0.1328 + 5 C 3d1- -0.0082 -0.0012 0.2415 -0.0114 + 6 C 4f3- 0.0000 -0.0274 -0.0034 -0.0342 + 7 C 4f1- -0.0009 0.0040 -0.1194 -0.0025 + 8 H 2py -0.0050 0.0277 -0.1611 0.0665 + 9 H 2py 0.0093 0.0274 0.1289 0.1453 + 10 H 2py 0.0446 0.0176 -0.0547 -0.0057 + 11 H 3d1- -0.0098 -0.0048 0.0436 -0.0331 + 12 O 2py -0.8030 -0.0284 -0.0114 -0.0498 + 13 O 2py 0.0065 -0.0038 -0.0380 -0.0121 + 14 O 3d1- -0.0352 -0.0038 -0.0002 -0.0098 + 15 H2 1s -0.4416 -0.0602 0.0558 -0.1130 + 16 H2 1s 0.0426 -0.0228 0.0343 -0.0408 + 17 H2 2py -0.0015 0.0008 0.0003 0.0010 + 18 H2 2pz 0.0560 0.0026 -0.0112 0.0033 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0041 + + 1 C 3d2- -0.9677 + 2 C 3d2- 0.2756 + 3 C 4f2- 0.0061 + 4 H 3d2- 0.0152 + 5 O 3d2- -0.0010 + 6 H2 2px 0.0002 + + Von Neumann Entropy (Root 1) = 1.85445 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 3.6971 0.4182 3.7628 0.8024 + 2px 0.9696 0.0018 1.9369 0.0347 + 2pz 0.8228 -0.0339 0.9590 0.0473 + 2py 0.9624 0.0114 1.5317 0.0413 + 3d2+ 0.0118 0.0002 0.0003 0.0000 + 3d1+ 0.0108 0.0097 0.0022 0.0000 + 3d0 0.0181 0.0020 0.0134 0.0000 + 3d1- 0.0105 0.0083 0.0126 0.0000 + 3d2- 0.0041 0.0000 0.0000 0.0000 + 4f3+ 0.0007 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0003 0.0000 0.0000 0.0000 + 4f0 0.0025 0.0000 0.0000 0.0000 + 4f1- 0.0003 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0008 0.0000 0.0000 0.0000 + Total 6.5120 0.4177 8.2189 0.9257 + + N-E -0.5120 0.5823 -0.2189 0.0743 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.9427 Total= 4.9427 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.6317 + XX= -16.0380 XY= 0.0000 XZ= 0.0000 YY= -14.4862 + YZ= 0.0000 ZZ= -7.5790 + In traceless form (Debye*Ang) + XX= -5.0054 XY= 0.0000 XZ= 0.0000 YY= -2.6778 + YZ= 0.0000 ZZ= 7.6831 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 0.1606 0.1613 0.0029 0.0043 + 2px 0.0278 -0.0013 0.0000 0.0000 + 2pz 0.6479 -0.0069 -0.0014 0.0003 + 2py -0.0175 -0.0031 0.0000 0.0001 + 3d2+ -0.0005 0.0000 0.0000 0.0000 + 3d1+ 0.0015 -0.0005 0.0000 0.0000 + 3d0 0.0103 0.0042 0.0016 0.0000 + 3d1- 0.0013 -0.0006 0.0000 0.0000 + 3d2- 0.0012 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0000 0.0000 0.0000 0.0000 + 4f0 0.0017 0.0000 0.0000 0.0000 + 4f1- 0.0000 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 0.8343 0.1530 0.0032 0.0047 + + Total electronic spin= 1.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:34:57 2016 /rc=0 --- +--- Module rasscf spent 10 seconds +*** +--- Start Module: rasscf at Fri Oct 7 14:34:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:34:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.00000 0.00000 1.13773 + 3 O 0.00000 0.00000 2.64589 + 4 H2 0.00000 0.52918 3.54549 + 5 H2 0.00000 -0.52918 3.54549 + -------------------------------------------- + Nuclear repulsion energy = 26.010774 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4883 + Number of determinants 8274 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 90 + Maximum number of SX iterations 90 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 8 1 -114.32019345 0.00E+00 0.62E-01 2 14 3 0.11E+00* 0.29 0.00 SX NO 0.29 + 2 3 7 1 -114.33174604 -0.12E-01* 0.25E-01 2 14 3 0.19E-01* 0.28 0.00 SX NO 0.12 + 3 1 6 1 -114.33220109 -0.46E-03* 0.74E-02 2 12 2 -0.33E-02* 0.28 0.00 SX NO 0.15 + 4 4 6 1 -114.33223728 -0.36E-04* -0.97E-02 2 14 3 0.11E-02* 0.28 0.00 SX NO 0.12 + 5 3 6 1 -114.33224261 -0.53E-05* -0.49E-02 2 14 3 0.27E-03* 0.28 1.51 LS YES 0.08 + 6 3 6 1 -114.33224330 -0.69E-06* 0.19E-02 2 14 3 -0.13E-03* 0.28 1.02 QN YES 0.12 + 7 4 5 1 -114.33224347 -0.17E-06* 0.18E-02 2 14 3 -0.45E-04 0.28 1.99 LS YES 0.13 + 8 4 6 1 -114.33224353 -0.58E-07* 0.22E-02 4 16 1 -0.76E-04 0.28 1.05 QN YES 0.17 + 9 4 5 1 -114.33224360 -0.71E-07* -0.48E-02 2 12 2 -0.48E-04 0.28 1.85 QN YES 0.09 + 10 4 5 1 -114.33224369 -0.89E-07* -0.47E-02 1 10 3 0.38E-04 0.28 1.74 QN YES 0.13 + 11 4 5 1 -114.33224374 -0.52E-07* -0.20E-02 1 8 2 -0.27E-04 0.28 1.41 QN YES 0.13 + 12 3 4 1 -114.33224376 -0.15E-07* 0.45E-03 2 14 3 -0.14E-04 0.28 1.40 QN YES 0.18 + 13 3 4 1 -114.33224376 -0.42E-08 0.28E-03 2 14 3 -0.48E-05 0.28 1.29 QN YES 0.09 + Convergence after 13 iterations + 14 1 4 1 -114.33224376 -0.44E-09 0.28E-03 1 8 2 0.19E-05 0.28 1.29 QN YES 0.10 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -114.332244 + conf/sym 1111111 222 333 4 Coeff Weight + 491 2u00000 200 000 0 0.66835 0.44669 + 500 2u00000 000 200 0 -0.70707 0.49994 + 508 2u00000 000 002 0 0.05115 0.00262 + 3342 uu00000 d00 u00 d -0.05480 0.00300 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.957504 0.992443 0.004057 0.017058 0.000741 0.005398 0.007732 + sym 2: 0.929314 0.010981 0.005688 + sym 3: 1.038547 0.005985 0.012477 + sym 4: 0.012076 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 0.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4883 + Number of determinants 8274 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -114.33224376 + RASSCF energy for state 1 -114.33224376 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.792E-03 + Max non-diagonal density matrix element 0.276E-03 + Maximum BLB matrix element 0.193E-05 + (orbital pair 1, 8 in symmetry 2) + Norm of electronic gradient 0.956E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -114.33224376 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.6425 -11.2467 -1.3999 -0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9575 0.9924 0.0041 0.0171 0.0007 0.0054 + + 1 C 1s 0.0003 1.0072 -0.0092 -0.0080 -0.0068 -0.0108 -0.0009 -0.0408 0.1551 -0.0142 + 2 C 1s 0.0012 0.0280 -0.0854 -0.0550 -0.8325 -0.4866 0.0024 -0.4073 0.7609 -0.2609 + 3 C 1s 0.0000 0.0250 -0.0720 -0.0806 -0.0216 -0.0106 0.0404 0.2488 0.1640 -0.7262 + 4 C 1s -0.0003 0.0052 -0.0184 -0.0206 -0.0025 -0.0028 -0.0177 -0.0575 0.0102 0.0546 + 5 C 2pz 0.0009 0.0136 0.0008 -0.0124 -0.2255 0.7656 -0.0114 -0.6447 0.7079 -0.1003 + 6 C 2pz 0.0005 0.0121 -0.0066 0.0051 0.0065 -0.0465 -0.0373 0.3630 0.0642 0.5259 + 7 C 2pz -0.0001 -0.0026 0.0014 0.0047 -0.0012 -0.0190 0.0163 -0.0954 -0.1728 -0.2501 + 8 C 3d0 0.0002 0.0028 0.0094 0.0022 -0.0313 0.0261 0.0142 0.2473 0.9393 -0.4522 + 9 C 3d0 0.0002 0.0015 0.0057 0.0094 0.0009 0.0073 -0.0075 -0.0363 -0.3935 0.1730 + 10 C 3d2+ 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0001 -0.9653 0.0108 -0.0194 -0.0646 + 11 C 3d2+ 0.0000 0.0000 0.0004 -0.0001 0.0003 0.0000 0.2746 -0.0037 0.0093 0.0212 + 12 C 4f0 0.0000 0.0002 0.0023 0.0009 -0.0066 0.0128 0.0146 0.0484 -0.1814 -0.0929 + 13 C 4f2+ 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0003 0.0065 0.0016 -0.0626 -0.0002 + 14 H 1s 0.0000 -0.0025 0.0189 -0.0455 -0.1827 0.1846 0.0293 0.4955 -0.9652 -0.1049 + 15 H 1s -0.0004 -0.0134 -0.0362 -0.0571 -0.1008 0.1345 -0.0221 0.4701 -0.4880 0.4673 + 16 H 1s 0.0009 -0.0328 -0.0719 -0.0304 0.0432 -0.0494 -0.0056 -0.1381 -0.1320 0.0571 + 17 H 1s 0.0010 -0.0093 0.0343 0.0584 0.0220 0.0137 0.0081 0.0402 -0.2878 0.1747 + 18 H 2pz 0.0001 0.0018 0.0081 -0.0212 0.0310 -0.0167 -0.0179 -0.0614 0.5301 0.1512 + 19 H 2pz 0.0020 0.0128 -0.0745 -0.0709 -0.0073 0.0261 0.0110 0.0186 -0.4129 0.0246 + 20 H 2pz -0.0007 0.0053 -0.0709 -0.0886 0.0227 -0.0412 0.0084 -0.0137 0.1889 -0.1502 + 21 H 3d0 -0.0001 -0.0013 -0.0247 -0.0351 0.0042 -0.0102 0.0121 -0.0100 -0.2993 -0.1147 + 22 H 3d2+ 0.0000 0.0000 0.0012 0.0003 0.0006 -0.0005 0.0154 -0.0013 -0.0050 -0.0002 + 23 O 1s -1.0001 -0.0002 -0.0215 -0.0268 0.0074 -0.0111 0.0000 -0.0144 0.0281 -0.0082 + 24 O 1s -0.0008 0.0002 0.7940 -0.4844 0.1227 -0.1688 0.0084 -0.2247 0.0659 -0.1516 + 25 O 1s 0.0003 -0.0010 -0.0298 -0.0468 0.0096 -0.0166 -0.0009 -0.0201 0.0855 -0.0070 + 26 O 2pz 0.0006 -0.0003 -0.0267 0.5686 -0.0541 0.0763 0.0089 0.1540 -0.3621 0.0128 + 27 O 2pz 0.0027 0.0007 -0.1491 -0.1166 0.0037 0.0010 0.0040 0.0472 -0.2973 0.0338 + 28 O 3d0 0.0000 0.0000 0.0139 0.0260 -0.0097 0.0119 -0.0013 0.0122 0.0156 0.0138 + 29 O 3d2+ -0.0001 0.0000 -0.0006 -0.0035 0.0005 -0.0009 -0.0008 -0.0017 0.0014 -0.0027 + 30 H2 1s -0.0015 -0.0013 0.3451 0.4802 -0.0649 0.0938 -0.0161 0.0569 0.3521 0.1052 + 31 H2 1s -0.0007 -0.0002 -0.0040 -0.0323 -0.0028 0.0033 -0.0052 -0.0294 0.1513 0.0097 + 32 H2 2py -0.0001 0.0001 -0.0444 -0.0613 0.0056 -0.0078 0.0006 -0.0060 -0.0312 -0.0028 + 33 H2 2pz -0.0002 -0.0001 -0.0629 -0.0242 -0.0048 0.0084 -0.0029 0.0099 0.0237 0.0326 + + + Orbital 11 12 13 + Energy 0.0000 0.0769 0.1397 + Occ. No. 0.0077 0.0000 0.0000 + + 1 C 1s -0.0320 -0.0233 0.0756 + 2 C 1s -0.1977 -0.4274 0.5634 + 3 C 1s -0.9337 -0.5985 0.3612 + 4 C 1s 0.1044 -0.1970 0.0798 + 5 C 2pz -0.0729 0.0553 0.4140 + 6 C 2pz -0.0690 -0.1361 0.7544 + 7 C 2pz 0.0101 -0.0795 0.2274 + 8 C 3d0 0.4582 0.0076 0.1246 + 9 C 3d0 -0.1120 0.0548 0.1256 + 10 C 3d2+ 0.0004 -0.0024 -0.0027 + 11 C 3d2+ 0.0046 -0.0009 -0.0008 + 12 C 4f0 0.1205 0.0362 0.0004 + 13 C 4f2+ 0.0022 0.0037 0.0006 + 14 H 1s 0.1769 0.0704 -0.0190 + 15 H 1s -0.2597 -0.1162 0.4552 + 16 H 1s 0.2890 -1.1794 -2.0991 + 17 H 1s 0.1574 0.4860 2.4275 + 18 H 2pz -0.1240 0.0119 -0.0447 + 19 H 2pz 0.1669 -0.1905 0.0135 + 20 H 2pz -0.1295 -0.8405 0.6558 + 21 H 3d0 0.0954 -0.1489 0.0921 + 22 H 3d2+ 0.0031 0.0049 0.0005 + 23 O 1s -0.0067 -0.0196 0.0406 + 24 O 1s 0.0244 -0.1868 0.2681 + 25 O 1s -0.0236 -0.0677 0.1282 + 26 O 2pz 0.0575 -0.9321 0.5545 + 27 O 2pz 0.0646 -0.7005 0.3582 + 28 O 3d0 -0.0050 -0.0242 0.0027 + 29 O 3d2+ 0.0006 0.0133 -0.0064 + 30 H2 1s -0.0912 1.2864 -1.2081 + 31 H2 1s -0.0223 1.0288 -0.9164 + 32 H2 2py 0.0106 -0.0399 0.0307 + 33 H2 2pz -0.0104 -0.1079 0.0363 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -0.5636 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9293 0.0110 0.0057 + + 1 C 2px 0.0343 -0.9693 -0.1557 -0.0632 + 2 C 2px 0.0230 -0.0230 0.8876 -0.2280 + 3 C 2px -0.0015 0.0134 -0.2536 0.0448 + 4 C 3d1+ 0.0128 -0.0097 0.1347 0.8703 + 5 C 3d1+ 0.0076 0.0010 -0.0121 -0.2416 + 6 C 4f1+ 0.0007 -0.0043 -0.0013 0.1245 + 7 C 4f3+ 0.0000 0.0282 -0.0365 0.0016 + 8 H 2px 0.0069 -0.0269 0.0663 0.1646 + 9 H 2px -0.0050 -0.0263 0.1445 -0.1318 + 10 H 2px -0.0557 -0.0117 -0.0194 0.0594 + 11 H 3d1+ 0.0118 0.0036 -0.0323 -0.0400 + 12 O 2px 0.9711 0.0585 -0.1014 -0.0112 + 13 O 2px 0.0375 0.0133 -0.0285 0.0208 + 14 O 3d1+ 0.0226 0.0033 -0.0080 -0.0011 + 15 H2 2px 0.0555 0.0042 -0.0065 -0.0067 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 4 + Energy -0.6361 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.0385 0.0060 0.0125 + + 1 C 2py -0.0303 0.9635 0.0661 -0.1717 + 2 C 2py -0.0232 0.0225 0.2327 0.8741 + 3 C 2py 0.0004 -0.0121 -0.0552 -0.2512 + 4 C 3d1- -0.0127 0.0087 -0.8703 0.1352 + 5 C 3d1- -0.0082 -0.0015 0.2411 -0.0118 + 6 C 4f3- 0.0000 0.0263 0.0019 0.0352 + 7 C 4f1- -0.0009 0.0045 -0.1176 -0.0008 + 8 H 2py -0.0050 0.0278 -0.1567 0.0678 + 9 H 2py 0.0094 0.0273 0.1220 0.1445 + 10 H 2py 0.0446 0.0180 -0.0541 -0.0065 + 11 H 3d1- -0.0098 -0.0047 0.0425 -0.0347 + 12 O 2py -0.8030 -0.0282 -0.0095 -0.0487 + 13 O 2py 0.0066 -0.0038 -0.0359 -0.0110 + 14 O 3d1- -0.0352 -0.0038 -0.0001 -0.0100 + 15 H2 1s -0.4417 -0.0600 0.0545 -0.1137 + 16 H2 1s 0.0426 -0.0228 0.0335 -0.0412 + 17 H2 2py -0.0015 0.0008 0.0000 0.0008 + 18 H2 2pz 0.0560 0.0026 -0.0108 0.0036 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0121 + + 1 C 3d2- -0.9633 + 2 C 3d2- 0.1756 + 3 C 4f2- -0.0371 + 4 H 3d2- -0.0422 + 5 O 3d2- 0.0027 + 6 H2 2px 0.0008 + + Von Neumann Entropy (Root 1) = 1.85230 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 3.6972 0.4182 3.7628 0.8024 + 2px 0.9161 0.0000 1.9369 0.0346 + 2pz 0.8228 -0.0339 0.9590 0.0473 + 2py 1.0157 0.0134 1.5316 0.0413 + 3d2+ 0.0041 0.0000 0.0003 0.0000 + 3d1+ 0.0107 0.0097 0.0022 0.0000 + 3d0 0.0181 0.0020 0.0134 0.0000 + 3d1- 0.0106 0.0083 0.0126 0.0000 + 3d2- 0.0118 0.0003 0.0000 0.0000 + 4f3+ 0.0008 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0003 0.0000 0.0000 0.0000 + 4f0 0.0025 0.0000 0.0000 0.0000 + 4f1- 0.0003 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0007 0.0000 0.0000 0.0000 + Total 6.5118 0.4180 8.2189 0.9257 + + N-E -0.5118 0.5820 -0.2189 0.0743 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.9423 Total= 4.9423 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.6317 + XX= -15.9088 XY= 0.0000 XZ= 0.0000 YY= -14.6171 + YZ= 0.0000 ZZ= -7.5769 + In traceless form (Debye*Ang) + XX= -4.8118 XY= 0.0000 XZ= 0.0000 YY= -2.8743 + YZ= 0.0000 ZZ= 7.6860 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 0.1606 0.1614 0.0029 0.0043 + 2px 0.0044 -0.0019 0.0001 0.0000 + 2pz 0.6483 -0.0069 -0.0014 0.0003 + 2py 0.0053 -0.0024 0.0000 0.0001 + 3d2+ 0.0012 0.0000 0.0000 0.0000 + 3d1+ 0.0014 -0.0005 0.0000 0.0000 + 3d0 0.0103 0.0042 0.0016 0.0000 + 3d1- 0.0014 -0.0006 0.0000 0.0000 + 3d2- -0.0005 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0000 0.0000 0.0000 0.0000 + 4f0 0.0017 0.0000 0.0000 0.0000 + 4f1- 0.0000 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 0.8341 0.1532 0.0032 0.0047 + + Total electronic spin= 1.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:35:08 2016 /rc=0 --- +--- Module rasscf spent 10 seconds +*** +--- Start Module: rasscf at Fri Oct 7 14:35:09 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:35:09 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 0.00000 + 2 H 0.00000 0.00000 1.13773 + 3 O 0.00000 0.00000 2.64589 + 4 H2 0.00000 0.52918 3.54549 + 5 H2 0.00000 -0.52918 3.54549 + -------------------------------------------- + Nuclear repulsion energy = 26.010774 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 1.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 3098 + Number of determinants 3625 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 90 + Maximum number of SX iterations 90 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 10 1 -114.40795555 0.00E+00 0.62E-01 2 12 2 0.51E-01* 0.27 0.00 SX NO 0.24 + 2 3 9 1 -114.41204642 -0.41E-02* 0.26E-01 2 12 2 0.93E-02* 0.27 0.00 SX NO 0.14 + 3 3 9 1 -114.41246076 -0.41E-03* -0.16E-01 2 12 2 0.21E-02* 0.28 0.00 SX NO 0.20 + 4 3 9 1 -114.41255724 -0.96E-04* 0.10E-01 2 6 2 -0.12E-02* 0.28 0.00 SX NO 0.11 + 5 4 8 1 -114.41258736 -0.30E-04* 0.12E-01 2 6 2 -0.70E-03* 0.28 2.33 LS YES 0.12 + 6 4 7 1 -114.41260249 -0.15E-04* 0.31E-02 2 12 2 -0.32E-03* 0.28 1.13 QN YES 0.18 + 7 3 7 1 -114.41260366 -0.12E-05* 0.26E-02 2 12 2 -0.12E-03* 0.28 1.16 QN YES 0.16 + 8 4 6 1 -114.41260387 -0.22E-06* 0.17E-02 4 8 1 0.29E-04 0.28 1.22 QN YES 0.16 + 9 3 6 1 -114.41260392 -0.45E-07* 0.16E-02 2 12 2 0.28E-04 0.28 1.55 QN YES 0.15 + 10 3 6 1 -114.41260394 -0.19E-07* 0.68E-03 2 12 2 0.14E-04 0.28 1.35 QN YES 0.12 + 11 3 5 1 -114.41260394 -0.40E-08 0.14E-03 5 19 1 -0.47E-05 0.28 1.29 QN YES 0.19 + Convergence after 11 iterations + 12 1 5 1 -114.41260394 -0.44E-09 0.14E-03 2 12 2 -0.20E-05 0.28 1.29 QN YES 0.16 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -114.412604 + conf/sym 1111111 222 333 4 Coeff Weight + 211 2u00000 u00 u00 0 -0.97874 0.95792 + 373 0u02000 u00 u00 0 -0.05455 0.00298 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.958237 0.994518 0.004881 0.018699 0.000872 0.004724 0.006750 + sym 2: 0.990680 0.006896 0.005611 + sym 3: 0.990654 0.005620 0.006976 + sym 4: 0.004881 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 5 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 14 + Number of secondary orbitals 52 + Spin quantum number 1.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 4 1 1 0 + Active orbitals 7 3 3 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 7 3 3 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 22 11 14 5 + Deleted orbitals 0 0 0 0 + Number of basis functions 33 15 18 6 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 3098 + Number of determinants 3625 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -114.41260394 + RASSCF energy for state 1 -114.41260394 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.223E-03 + Max non-diagonal density matrix element 0.143E-03 + Maximum BLB matrix element -0.204E-05 + (orbital pair 2, 12 in symmetry 2) + Norm of electronic gradient 0.597E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -114.41260394 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.6360 -11.2104 -1.3936 -0.7320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 1.9582 0.9945 0.0049 0.0187 0.0009 0.0047 + + 1 C 1s 0.0003 1.0070 -0.0090 -0.0085 -0.0046 -0.0100 0.0007 -0.0393 0.1304 -0.0330 + 2 C 1s 0.0012 0.0291 -0.0853 -0.0545 -0.7820 -0.5503 0.0072 -0.3770 0.6882 -0.3347 + 3 C 1s 0.0000 0.0251 -0.0717 -0.0805 -0.0224 0.0028 0.0136 0.4381 0.2186 -0.8874 + 4 C 1s -0.0003 0.0056 -0.0184 -0.0206 -0.0012 0.0037 0.0002 -0.0149 0.2597 0.0772 + 5 C 2pz 0.0009 0.0129 -0.0006 -0.0030 -0.2858 0.7521 0.0044 -0.6454 0.6532 -0.1959 + 6 C 2pz 0.0006 0.0122 -0.0066 0.0055 0.0079 -0.0423 -0.0112 0.3420 0.1261 0.5245 + 7 C 2pz -0.0001 -0.0025 0.0014 0.0044 0.0009 -0.0215 0.0058 -0.0633 -0.1085 -0.2671 + 8 C 3d0 0.0002 0.0028 0.0091 0.0034 -0.0351 0.0354 0.0124 0.1997 0.9480 -0.3269 + 9 C 3d0 0.0002 0.0015 0.0056 0.0096 -0.0003 0.0082 -0.0041 -0.0208 -0.3333 0.1323 + 10 C 3d2+ 0.0000 0.0000 -0.0001 -0.0002 0.0001 0.0000 -0.9511 -0.0004 0.0024 -0.0187 + 11 C 3d2+ 0.0000 0.0000 0.0004 -0.0001 0.0001 0.0000 0.2523 -0.0001 -0.0002 0.0048 + 12 C 4f0 0.0000 0.0001 0.0022 0.0011 -0.0073 0.0043 0.0025 0.0351 -0.1054 -0.0676 + 13 C 4f2+ 0.0000 0.0000 -0.0003 -0.0001 0.0000 0.0001 -0.1024 0.0001 0.0002 -0.0022 + 14 H 1s 0.0000 -0.0025 0.0179 -0.0407 -0.1989 0.1611 -0.0002 0.4766 -1.0006 0.0536 + 15 H 1s -0.0004 -0.0128 -0.0373 -0.0516 -0.1177 0.1218 -0.0138 0.5209 -0.3278 0.4399 + 16 H 1s 0.0009 -0.0328 -0.0717 -0.0303 0.0441 -0.0497 0.0020 -0.1700 -0.0630 0.0827 + 17 H 1s 0.0010 -0.0097 0.0343 0.0581 0.0212 0.0106 -0.0047 -0.0471 -0.5075 0.2248 + 18 H 2pz 0.0001 0.0015 0.0077 -0.0203 0.0299 -0.0142 -0.0028 -0.0537 0.5210 0.0607 + 19 H 2pz 0.0020 0.0125 -0.0742 -0.0699 -0.0096 0.0230 -0.0001 -0.0058 -0.4523 0.1019 + 20 H 2pz -0.0007 0.0055 -0.0703 -0.0906 0.0277 -0.0405 0.0026 0.0108 0.1293 -0.1415 + 21 H 3d0 -0.0001 -0.0011 -0.0249 -0.0346 0.0072 -0.0087 0.0018 -0.0078 -0.2754 -0.0386 + 22 H 3d2+ 0.0000 0.0000 0.0012 0.0003 0.0006 -0.0005 -0.0218 -0.0008 -0.0010 -0.0014 + 23 O 1s -1.0001 -0.0002 -0.0214 -0.0273 0.0083 -0.0101 0.0002 -0.0156 0.0185 -0.0148 + 24 O 1s -0.0009 0.0000 0.7942 -0.4920 0.1332 -0.1500 0.0039 -0.2362 -0.0161 -0.1653 + 25 O 1s 0.0003 -0.0010 -0.0299 -0.0473 0.0106 -0.0151 0.0006 -0.0230 0.0670 -0.0281 + 26 O 2pz 0.0006 -0.0002 -0.0259 0.5694 -0.0532 0.0650 -0.0006 0.1483 -0.3462 0.0796 + 27 O 2pz 0.0027 0.0007 -0.1486 -0.1159 0.0033 0.0025 -0.0008 0.0440 -0.2788 0.0810 + 28 O 3d0 0.0000 0.0000 0.0137 0.0268 -0.0108 0.0106 -0.0004 0.0124 0.0197 0.0071 + 29 O 3d2+ -0.0001 0.0000 -0.0006 -0.0036 0.0005 -0.0008 0.0020 -0.0017 0.0008 -0.0022 + 30 H2 1s -0.0015 -0.0013 0.3449 0.4843 -0.0719 0.0830 -0.0030 0.0687 0.3977 0.0383 + 31 H2 1s -0.0007 -0.0002 -0.0042 -0.0316 -0.0044 0.0040 -0.0002 -0.0235 0.1686 -0.0138 + 32 H2 2py -0.0001 0.0001 -0.0443 -0.0614 0.0058 -0.0066 -0.0003 -0.0073 -0.0324 0.0012 + 33 H2 2pz -0.0002 -0.0002 -0.0628 -0.0233 -0.0062 0.0079 -0.0004 0.0099 0.0289 0.0215 + + + Orbital 11 12 13 + Energy 0.0000 0.0926 0.1395 + Occ. No. 0.0068 0.0000 0.0000 + + 1 C 1s -0.0328 -0.0122 0.0699 + 2 C 1s -0.1146 -0.3111 0.4925 + 3 C 1s -0.5557 -0.4750 0.2825 + 4 C 1s 0.1195 -0.1783 0.0539 + 5 C 2pz -0.1005 0.1113 0.3745 + 6 C 2pz -0.1499 -0.0366 0.6885 + 7 C 2pz 0.0681 -0.0540 0.2042 + 8 C 3d0 0.5699 -0.0201 0.0893 + 9 C 3d0 -0.1547 0.0515 0.1005 + 10 C 3d2+ 0.0070 0.0016 -0.0014 + 11 C 3d2+ -0.0012 0.0016 -0.0010 + 12 C 4f0 0.1561 0.0368 0.0012 + 13 C 4f2+ 0.0007 -0.0001 0.0000 + 14 H 1s 0.2941 0.0876 -0.0111 + 15 H 1s -0.3458 -0.0769 0.4689 + 16 H 1s 0.1999 -1.4111 -2.1073 + 17 H 1s 0.0425 0.3092 2.4810 + 18 H 2pz -0.2005 0.0013 -0.0411 + 19 H 2pz 0.1526 -0.2061 0.0037 + 20 H 2pz -0.0620 -0.9065 0.6207 + 21 H 3d0 0.1532 -0.1421 0.0750 + 22 H 3d2+ 0.0016 0.0012 0.0001 + 23 O 1s -0.0075 -0.0167 0.0423 + 24 O 1s 0.0390 -0.1506 0.2785 + 25 O 1s -0.0285 -0.0658 0.1305 + 26 O 2pz 0.0762 -0.9644 0.5072 + 27 O 2pz 0.0609 -0.7453 0.3190 + 28 O 3d0 -0.0085 -0.0285 0.0021 + 29 O 3d2+ 0.0016 0.0150 -0.0058 + 30 H2 1s -0.1183 1.3481 -1.1487 + 31 H2 1s -0.0269 1.0983 -0.8687 + 32 H2 2py 0.0101 -0.0446 0.0281 + 33 H2 2pz -0.0222 -0.1297 0.0310 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -0.5571 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9907 0.0069 0.0056 + + 1 C 2px 0.0314 -0.9792 -0.1342 -0.0272 + 2 C 2px 0.0222 0.0262 0.8318 -0.3136 + 3 C 2px -0.0012 0.0288 -0.3366 0.0848 + 4 C 3d1+ 0.0121 0.0091 0.1939 0.8345 + 5 C 3d1+ 0.0073 -0.0002 -0.0245 -0.2199 + 6 C 4f1+ 0.0007 -0.0031 0.0343 0.1652 + 7 C 4f3+ 0.0000 0.0001 -0.0003 -0.0001 + 8 H 2px 0.0066 -0.0251 0.1458 0.2021 + 9 H 2px -0.0053 -0.0142 0.1115 -0.1996 + 10 H 2px -0.0541 -0.0074 -0.0427 0.0586 + 11 H 3d1+ 0.0108 0.0031 -0.0764 -0.0363 + 12 O 2px 0.9713 0.0459 -0.0780 0.0033 + 13 O 2px 0.0385 0.0087 -0.0028 0.0295 + 14 O 3d1+ 0.0229 0.0026 -0.0107 0.0003 + 15 H2 2px 0.0555 0.0035 -0.0103 -0.0081 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 4 + Energy -0.6298 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.9907 0.0056 0.0070 + + 1 C 2py -0.0285 0.9760 0.0264 -0.1452 + 2 C 2py -0.0225 -0.0267 0.3218 0.8200 + 3 C 2py 0.0003 -0.0285 -0.0915 -0.3308 + 4 C 3d1- -0.0122 -0.0091 -0.8295 0.2019 + 5 C 3d1- -0.0079 0.0001 0.2176 -0.0269 + 6 C 4f3- 0.0000 -0.0001 0.0001 -0.0003 + 7 C 4f1- -0.0008 0.0030 -0.1645 0.0359 + 8 H 2py -0.0047 0.0258 -0.2045 0.1497 + 9 H 2py 0.0093 0.0148 0.2091 0.1103 + 10 H 2py 0.0436 0.0103 -0.0539 -0.0356 + 11 H 3d1- -0.0092 -0.0039 0.0424 -0.0783 + 12 O 2py -0.8024 -0.0229 -0.0286 -0.0280 + 13 O 2py 0.0061 -0.0020 -0.0532 0.0160 + 14 O 3d1- -0.0354 -0.0030 -0.0026 -0.0114 + 15 H2 1s -0.4438 -0.0405 0.0673 -0.1030 + 16 H2 1s 0.0410 -0.0128 0.0459 -0.0341 + 17 H2 2py -0.0017 0.0002 0.0001 -0.0029 + 18 H2 2pz 0.0559 0.0022 -0.0139 0.0085 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0049 + + 1 C 3d2- -0.9513 + 2 C 3d2- 0.2524 + 3 C 4f2- -0.1025 + 4 H 3d2- -0.0218 + 5 O 3d2- 0.0020 + 6 H2 2px 0.0005 + + Von Neumann Entropy (Root 1) = 1.79793 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 3.6169 0.4488 3.7663 0.8072 + 2px 0.9829 -0.0087 1.9382 0.0347 + 2pz 0.8679 -0.0370 0.9574 0.0474 + 2py 0.9787 -0.0015 1.5306 0.0413 + 3d2+ 0.0048 0.0000 0.0003 0.0000 + 3d1+ 0.0097 0.0090 0.0022 0.0000 + 3d0 0.0200 0.0011 0.0140 0.0000 + 3d1- 0.0093 0.0076 0.0127 0.0000 + 3d2- 0.0048 0.0001 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0001 0.0000 0.0000 0.0000 + 4f1+ 0.0004 0.0000 0.0000 0.0000 + 4f0 0.0019 0.0000 0.0000 0.0000 + 4f1- 0.0004 0.0000 0.0000 0.0000 + 4f2- 0.0001 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 6.4977 0.4193 8.2217 0.9306 + + N-E -0.4977 0.5807 -0.2217 0.0694 + + Total electronic charge= 17.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 4.6227 Total= 4.6227 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.6317 + XX= -15.3584 XY= 0.0000 XZ= 0.0000 YY= -13.7863 + YZ= 0.0000 ZZ= -6.9799 + In traceless form (Debye*Ang) + XX= -4.9753 XY= 0.0000 XZ= 0.0000 YY= -2.6172 + YZ= 0.0000 ZZ= 7.5924 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C H O H2 + 1s 0.2668 0.1041 0.0017 0.0029 + 2px 0.9640 0.0210 -0.0010 0.0000 + 2pz 0.6360 -0.0101 -0.0016 0.0002 + 2py 0.9609 0.0233 -0.0005 0.0001 + 3d2+ 0.0044 0.0000 0.0000 0.0000 + 3d1+ 0.0034 0.0017 0.0001 0.0000 + 3d0 0.0041 0.0036 0.0011 0.0000 + 3d1- 0.0033 0.0020 0.0002 0.0000 + 3d2- 0.0044 0.0000 0.0000 0.0000 + 4f3+ 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0001 0.0000 0.0000 0.0000 + 4f1+ 0.0002 0.0000 0.0000 0.0000 + 4f0 0.0005 0.0000 0.0000 0.0000 + 4f1- 0.0002 0.0000 0.0000 0.0000 + 4f2- 0.0001 0.0000 0.0000 0.0000 + 4f3- 0.0000 0.0000 0.0000 0.0000 + Total 2.8481 0.1456 -0.0001 0.0032 + + Total electronic spin= 3.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:35:18 2016 /rc=0 --- +--- Module rasscf spent 9 seconds +*** +--- Start Module: rassi at Fri Oct 7 14:35:20 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSI with 2000 MB of memory + at 14:35:20 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ******************************************************************************** + * * + * General data section * + * * + ******************************************************************************** + + Specific data for JOBIPH file JOB001 + ------------------------------------- + + Header from SEWARD: + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + CASSCF title (first line only): + CH molecule. 1S- state. + + STATE IRREP: 4 + SPIN MULTIPLICITY: 4 + ACTIVE ELECTRONS: 5 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 3098 + Specific data for JOBIPH file JOB002 + ------------------------------------- + + Header from SEWARD: + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + CASSCF title (first line only): + CH molecule. 2Dx2-y2 state. + + STATE IRREP: 1 + SPIN MULTIPLICITY: 2 + ACTIVE ELECTRONS: 5 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 4883 + Specific data for JOBIPH file JOB003 + ------------------------------------- + + Header from SEWARD: + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + CASSCF title (first line only): + CH molecule. 2Dxy state. + + STATE IRREP: 4 + SPIN MULTIPLICITY: 2 + ACTIVE ELECTRONS: 5 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 4693 + Specific data for JOBIPH file JOB004 + ------------------------------------- + + Header from SEWARD: + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + CASSCF title (first line only): + CH molecule. 2Px state. + + STATE IRREP: 2 + SPIN MULTIPLICITY: 2 + ACTIVE ELECTRONS: 5 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 4767 + Specific data for JOBIPH file JOB005 + ------------------------------------- + + Header from SEWARD: + CH molecule + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:34:10 2016 + + CASSCF title (first line only): + CH molecule. 2Py state. + + STATE IRREP: 3 + SPIN MULTIPLICITY: 2 + ACTIVE ELECTRONS: 5 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 4767 + + The following data are common to all the states: + ------------------------------------------------ + + NR of irreps: 4 + + Total No./Irrep + Irrep 1 2 3 4 + a1 b1 b2 a2 + + INACTIVE 6 4 1 1 0 + ACTIVE 14 7 3 3 1 + SECONDARY 52 22 11 14 5 + BASIS 72 33 15 18 6 + ( NOTE: Frozen counts as inactive, deleted as secondary.) + THIS IS A CASSCF WAVE FUNCTION. + THE CI EXPANSION TYPE IS:GENERAL + THE ACTIVE SPACE IS SUBDIVIDED INTO: + RAS1 0 0 0 0 0 + RAS2 14 7 3 3 1 + RAS3 0 0 0 0 0 + + MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR + S, UNLESS ZERO BY SYMMETRY. + (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper + ator) + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP) + A Hamiltonian matrix over spin-free states will be computed. + + EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED + SO coupling elements will be added. + EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED + MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + + Nr of states: 5 + + State: 1 2 3 4 5 + JobIph: 1 2 3 4 5 + Root nr: 1 1 1 1 1 + + HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: + (Computed by RASSI) + + Diagonal, with energies + -114.41260394 -114.33224376 -114.33222096 -114.41953295 -114.42033370 + + OVERLAP MATRIX FOR THE ORIGINAL STATES: + + Diagonal, with elements + 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 + + Total energies (spin-free): + RASSI State 1 Total energy: -114.41260394 + RASSI State 2 Total energy: -114.33224376 + RASSI State 3 Total energy: -114.33222096 + RASSI State 4 Total energy: -114.41953295 + RASSI State 5 Total energy: -114.42033370 + + + + **************************************************************************************************** + * * + * Spin-free section * + * * + **************************************************************************************************** + + + + SPIN-FREE ENERGIES: + + SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -114.41260394 0.000000 0.000 + 2 -114.33224376 2.186712 17637.020 + 3 -114.33222096 2.187332 17642.025 + 4 -114.41953295 -0.188548 -1520.741 + 5 -114.42033370 -0.210337 -1696.486 + + Dipole transition strengths: + ---------------------------- + for osc. strength at least 0.10000000E-07 + + To From Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) + Total A (sec-1) + ----------------------------------------------------------------------- + -------------------- + 4 2 0.23704069E-02 580300.79 0.0000000 0.0000000 580300.79 + 4 3 0.27392812E-02 0.0000000 670955.52 0.0000000 670955.52 + 5 2 0.27871115E-02 0.0000000 694890.41 0.0000000 694890.41 + 5 3 0.24622136E-02 614203.79 0.0000000 0.0000000 614203.79 + ----------------------------------------------------------------------- + -------------------- + + + + **************************************************************************************************** + * * + * Spin-orbit section * + * * + **************************************************************************************************** + + + Complex SO-Hamiltonian matrix elements over + spin components of spin-free eigenstates (SFS): + (In cm-1. Print threshold: 1.000 cm-1) + ---------------------------------------------------------------------- + + I1 S1 MS1 I2 S2 MS2 Real part Imag part Absolute + 9 0.5 -0.5 1 1.5 -1.5 0.000 8.652 8.652 + 9 0.5 -0.5 3 1.5 0.5 0.000 -4.995 4.995 + 9 0.5 -0.5 6 0.5 0.5 -6.029 0.000 6.029 + 9 0.5 -0.5 8 0.5 0.5 0.000 6.202 6.202 + 10 0.5 0.5 2 1.5 -0.5 0.000 4.995 4.995 + 10 0.5 0.5 4 1.5 1.5 0.000 -8.652 8.652 + 10 0.5 0.5 5 0.5 -0.5 6.029 0.000 6.029 + 10 0.5 0.5 7 0.5 -0.5 0.000 6.202 6.202 + 11 0.5 -0.5 1 1.5 -1.5 8.625 0.000 8.625 + 11 0.5 -0.5 3 1.5 0.5 4.980 0.000 4.980 + 11 0.5 -0.5 6 0.5 0.5 0.000 6.536 6.536 + 11 0.5 -0.5 8 0.5 0.5 6.348 0.000 6.348 + 11 0.5 -0.5 9 0.5 -0.5 0.000 -12.884 12.884 + 12 0.5 0.5 2 1.5 -0.5 4.980 0.000 4.980 + 12 0.5 0.5 4 1.5 1.5 8.625 0.000 8.625 + 12 0.5 0.5 5 0.5 -0.5 0.000 6.536 6.536 + 12 0.5 0.5 7 0.5 -0.5 -6.348 0.000 6.348 + 12 0.5 0.5 10 0.5 0.5 0.000 12.884 12.884 + ---------------------------------------------------------------------- + + Total energies including SO-coupling: + SO-RASSI State 1 Total energy: -114.42033824 + SO-RASSI State 2 Total energy: -114.42033824 + SO-RASSI State 3 Total energy: -114.41952901 + SO-RASSI State 4 Total energy: -114.41952901 + SO-RASSI State 5 Total energy: -114.41260380 + SO-RASSI State 6 Total energy: -114.41260380 + SO-RASSI State 7 Total energy: -114.41260351 + SO-RASSI State 8 Total energy: -114.41260351 + SO-RASSI State 9 Total energy: -114.33224451 + SO-RASSI State 10 Total energy: -114.33224451 + SO-RASSI State 11 Total energy: -114.33222018 + SO-RASSI State 12 Total energy: -114.33222018 + + + Eigenvalues of complex Hamiltonian: + ----------------------------------- + + + Total energy (au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -114.42033824 0.000000 0.000 + 2 -114.42033824 0.000000 0.000 + 3 -114.41952901 0.022020 177.607 + 4 -114.41952901 0.022020 177.607 + 5 -114.41260380 0.210465 1697.514 + 6 -114.41260380 0.210465 1697.514 + 7 -114.41260351 0.210473 1697.577 + 8 -114.41260351 0.210473 1697.577 + 9 -114.33224451 2.397153 19334.340 + 10 -114.33224451 2.397153 19334.340 + 11 -114.33222018 2.397815 19339.680 + 12 -114.33222018 2.397815 19339.680 + + + Weights of the five most important spin-orbit-free states for each spin-orbit s + tate. + + SO State Total energy (au) Spin-free states, spin, and weights + ------------------------------------------------------------------------------- + ------------------------ + 1 -114.420338 5 0.5 0.9947 4 0.5 0.0053 1 1.5 0.0000 2 0.5 0.0000 3 0.5 0.0000 + 2 -114.420338 5 0.5 0.9947 4 0.5 0.0053 1 1.5 0.0000 2 0.5 0.0000 3 0.5 0.0000 + 3 -114.419529 4 0.5 0.9947 5 0.5 0.0053 1 1.5 0.0000 3 0.5 0.0000 2 0.5 0.0000 + 4 -114.419529 4 0.5 0.9947 5 0.5 0.0053 1 1.5 0.0000 3 0.5 0.0000 2 0.5 0.0000 + 5 -114.412604 1 1.5 1.0000 5 0.5 0.0000 4 0.5 0.0000 2 0.5 0.0000 3 0.5 0.0000 + 6 -114.412604 1 1.5 1.0000 5 0.5 0.0000 4 0.5 0.0000 2 0.5 0.0000 3 0.5 0.0000 + 7 -114.412604 1 1.5 0.9999 4 0.5 0.0000 5 0.5 0.0000 2 0.5 0.0000 3 0.5 0.0000 + 8 -114.412604 1 1.5 0.9999 4 0.5 0.0000 5 0.5 0.0000 2 0.5 0.0000 3 0.5 0.0000 + 9 -114.332245 2 0.5 0.9685 3 0.5 0.0315 5 0.5 0.0000 4 0.5 0.0000 1 1.5 0.0000 + 10 -114.332245 2 0.5 0.9685 3 0.5 0.0315 5 0.5 0.0000 4 0.5 0.0000 1 1.5 0.0000 + 11 -114.332220 3 0.5 0.9685 2 0.5 0.0315 5 0.5 0.0000 4 0.5 0.0000 1 1.5 0.0000 + 12 -114.332220 3 0.5 0.9685 2 0.5 0.0315 5 0.5 0.0000 4 0.5 0.0000 1 1.5 0.0000 + ------------------------------------------------------------------------------- + ------------------------ + + + **************************************************************************************************** + * * + * Special properties section * + * * + **************************************************************************************************** + + +Dipole Trans Strengths (SO states) + + Dipole transition strengths: + ---------------------------- + + for osc. strength at least 1.000000000000000E-008 + + To From Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) + Total A (sec-1) + ----------------------------------------------------------------------- + -------------------- + 1 7 0.11071043E-07 0.0000000 0.0000000 0.21280825E-01 0.21280825E-01 + 1 9 0.29063583E-02 37543.398 687140.44 0.0000000 724683.84 + 1 12 0.23425443E-02 576629.67 7793.0869 0.0000000 584422.75 + 2 8 0.11071045E-07 0.0000000 0.0000000 0.21280829E-01 0.21280829E-01 + 2 10 0.29063583E-02 37543.398 687140.44 0.0000000 724683.84 + 2 11 0.23425443E-02 576629.67 7793.0869 0.0000000 584422.75 + 3 7 0.19231146E-07 0.0000000 0.0000000 0.29635776E-01 0.29635776E-01 + 3 9 0.22535163E-02 544197.80 7427.6817 0.0000000 551625.49 + 3 12 0.28562233E-02 36101.122 663447.44 0.0000000 699548.56 + 4 8 0.19231144E-07 0.0000000 0.0000000 0.29635773E-01 0.29635773E-01 + 4 10 0.22535163E-02 544197.80 7427.6818 0.0000000 551625.49 + 4 11 0.28562233E-02 36101.122 663447.44 0.0000000 699548.56 + 5 9 0.60249226E-07 5.5345047 6.9661581 0.0000000 12.500663 + 5 12 0.29152060E-07 3.1235546 2.9286526 0.0000000 6.0522072 + 6 10 0.60249226E-07 5.5345067 6.9661562 0.0000000 12.500663 + 6 11 0.29152062E-07 3.1235528 2.9286547 0.0000000 6.0522075 + 7 9 0.90185708E-07 10.853849 7.8579773 0.0000000 18.711826 + 7 12 0.19144871E-06 16.390530 23.355509 0.0000000 39.746039 + 8 10 0.90185708E-07 10.853847 7.8579792 0.0000000 18.711826 + 8 11 0.19144871E-06 16.390532 23.355507 0.0000000 39.746039 + ----------------------------------------------------------------------- + -------------------- +--- Stop Module: rassi at Fri Oct 7 14:35:24 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:35:24 2016 /rc=0 --- +--- Module auto spent 1 minute and 14 seconds diff --git a/test/examples/test036.input.out b/test/examples/test036.input.out new file mode 100644 index 0000000000000000000000000000000000000000..446986d593691c1b7d4e0451a2b2377062a771ef --- /dev/null +++ b/test/examples/test036.input.out @@ -0,0 +1,4621 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test036.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test036.input.20140 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:35:24 2016 + +++ --------- Input file --------- + + >export MOLCASDISK=1 + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Title + Allyl radical + Symmetry + Y X + SDipole + Basis Set + C.3-21G.... + C1 .0000000000 .0000000000 .8365179237 + C2 .0000000000 2.3319859448 -.3908636800 + End of Basis + Basis set + H.3-21G.... + H1C1 .0000000000 .0000000000 2.8864258663 + H1C2 .0000000000 2.4428983117 -2.4290394525 + H2C2 .0000000000 4.0785183068 .6609169531 + End of Basis + &RASSCF &END + Title + Allyl radical + Symmetry + 4 + Spin + 2 + Nactel + 3 0 0 + Inactive Orbitals + 6 4 0 0 + Ras2 Orbitals + 0 0 2 1 + Iter + 50,25 + CIMX + 20 + &ALASKA &END + Extract + &SLAPAF &END + Iterations + 20 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + &CASPT2 &END + Title + Allyl molecule + MaxIterations + 20 + IPEA + 0.25 + &MOTRA &END + Title + Allyl molecule + JobIph + &GUGA &END + Title + Allyl molecule + Electrons + 17 + Spin + 2 + Symmetry + 4 + Inactive + 4 3 0 0 + Active + 0 0 2 1 + Ciall + 4 + &MRCI &END + Title + Allyl molecule + SDCI + &MRCI &END + Title + Allyl molecule + Acpf + &RASSCF &END + Title + Allyl + Symmetry + 4 + Spin + 2 + Nactel + 1 0 0 + Inactive Orbitals + 6 4 1 0 + Ras2 Orbitals + 0 0 0 1 + OutOrbitals + Canonical + Iter + 50 20 + LumOrb + &MOTRA &END + Title + Allyl molecule + JobIph + &GUGA &END + Title + Allyl molecule + Electrons + 17 + Spin + 2 + Symmetry + 4 + Inactive + 4 3 1 0 + Active + 0 0 0 1 + Ciall + 4 + &MRCI &END + Title + Allyl molecule + SDCI + &MRCI &END + Title + Allyl molecule + Acpf + &CCSDT &END + Title + Allyl molecule + CCT + Triply + 3 + Shift + 0.3,0.3 + Extrapol + 7,4,2 + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:35:25 2016 +--- Start Module: seward at Fri Oct 7 14:35:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:35:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Velocity integrals + Two-Electron Repulsion integrals + + Title: + Allyl radical + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + Reflection in the yz-plane + + + Character Table for C2v + + E s(xz) s(yz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 y, yz, Rx + b2 1 1 -1 -1 x, xz, Ry + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:C.3-21G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 3 X + p 3 2 X + Basis set label:H.3-21G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 0.000000 0.000000 0.836518 0.000000 0.000000 0.442666 + 2 C2 0.000000 2.331986 -0.390864 0.000000 1.234034 -0.206836 + 3 C2 0.000000 -2.331986 -0.390864 0.000000 -1.234034 -0.206836 + 4 H1C1 0.000000 0.000000 2.886426 0.000000 0.000000 1.527431 + 5 H1C2 0.000000 2.442898 -2.429039 0.000000 1.292726 -1.285392 + 6 H1C2 0.000000 -2.442898 -2.429039 0.000000 -1.292726 -1.285392 + 7 H2C2 0.000000 4.078518 0.660917 0.000000 2.158259 0.349742 + 8 H2C2 0.000000 -4.078518 0.660917 0.000000 -2.158259 0.349742 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 6 H1C2 + 1 C1 0.000000 + 2 C2 2.635265 0.000000 + 3 C2 2.635265 4.663972 0.000000 + 4 H1C1 2.049908 4.022286 4.022286 0.000000 + 5 H1C2 4.078188 2.041191 5.191693 5.849951 0.000000 + 6 H1C2 4.078188 5.191693 2.041191 5.849951 4.885797 0.000000 + 7 H2C2 4.082297 2.038779 6.496215 4.646203 3.496153 7.216419 + 8 H2C2 4.082297 6.496215 2.038779 4.646203 7.216419 3.496153 + + 7 H2C2 8 H2C2 + 7 H2C2 0.000000 + 8 H2C2 8.157037 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 6 H1C2 + 1 C1 0.000000 + 2 C2 1.394522 0.000000 + 3 C2 1.394522 2.468068 0.000000 + 4 H1C1 1.084765 2.128502 2.128502 0.000000 + 5 H1C2 2.158084 1.080152 2.747326 3.095661 0.000000 + 6 H1C2 2.158084 2.747326 1.080152 3.095661 2.585452 0.000000 + 7 H2C2 2.160258 1.078875 3.437649 2.458665 1.850084 3.818765 + 8 H2C2 2.160258 3.437649 1.078875 2.458665 3.818765 1.850084 + + 7 H2C2 8 H2C2 + 7 H2C2 0.000000 + 8 H2C2 4.316518 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 C2 124.48 + 2 C2 1 C1 4 H1C1 117.76 + 3 C2 1 C1 4 H1C1 117.76 + 1 C1 2 C2 5 H1C2 120.87 + 1 C1 2 C2 7 H2C2 121.18 + 5 H1C2 2 C2 7 H2C2 117.94 + 1 C1 3 C2 6 H1C2 120.87 + 1 C1 3 C2 8 H2C2 121.18 + 6 H1C2 3 C2 8 H2C2 117.94 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C2 1 C1 2 C2 5 H1C2 124.48 120.87 0.00 + 3 C2 1 C1 2 C2 7 H2C2 124.48 121.18 -180.00 + 4 H1C1 1 C1 2 C2 5 H1C2 117.76 120.87 -180.00 + 4 H1C1 1 C1 2 C2 7 H2C2 117.76 121.18 0.00 + 2 C2 1 C1 3 C2 6 H1C2 124.48 120.87 0.00 + 2 C2 1 C1 3 C2 8 H2C2 124.48 121.18 -180.00 + 4 H1C1 1 C1 3 C2 6 H1C2 117.76 120.87 -180.00 + 4 H1C1 1 C1 3 C2 8 H2C2 117.76 121.18 0.00 + + + Nuclear Potential Energy 64.70503732 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 18 13 4 2 + +--- Stop Module: seward at Fri Oct 7 14:35:26 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:35:27 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:35:27 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Allyl radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:35:26 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44267 + 2 C2 0.00000 1.23403 -0.20684 + 3 H1C1 0.00000 0.00000 1.52743 + 4 H1C2 0.00000 1.29273 -1.28539 + 5 H2C2 0.00000 2.15826 0.34974 + 6 C2 0.00000 -1.23403 -0.20684 + 7 H1C2 0.00000 -1.29273 -1.28539 + 8 H2C2 0.00000 -2.15826 0.34974 + -------------------------------------------- + Nuclear repulsion energy = 64.705037 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 20 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 10 + Number of active orbitals 3 + Number of secondary orbitals 24 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 6 4 0 0 + Active orbitals 0 0 2 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 9 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 5 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 4 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Orbitals from runfile: guessorb orbitals + The MO-coefficients are taken from guessorb on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 18 1 -115.67222105 0.00E+00 -0.65E-01 1 17 1 -0.20E+00* 0.00 0.00 SX NO 0.00 + 2 1 17 1 -115.82741300 -0.16E+00* 0.50E-01 1 4 3 -0.89E-01* 0.00 0.00 SX NO 0.00 + 3 1 9 1 -115.83878481 -0.11E-01* -0.18E-01 4 11 2 -0.13E-01* 0.00 0.00 SX NO 0.00 + 4 1 9 1 -115.83983114 -0.10E-02* 0.83E-02 1 4 3 -0.11E-01* 0.00 0.00 SX NO 0.00 + 5 1 8 1 -115.83993198 -0.10E-03* -0.40E-02 4 7 2 0.24E-02* 0.00 0.97 QN YES 0.00 + 6 1 7 1 -115.83994829 -0.16E-04* -0.59E-03 4 6 2 0.29E-03* 0.00 1.06 QN YES 0.00 + 7 1 7 1 -115.83994854 -0.25E-06* 0.10E-03 4 7 2 0.30E-03* 0.00 0.66 QN YES 0.00 + 8 1 6 1 -115.83994869 -0.15E-06* 0.40E-04 4 7 2 0.79E-04 0.00 1.41 LS YES 0.00 + 9 1 6 1 -115.83994871 -0.24E-07* -0.61E-04 4 5 2 -0.38E-04 0.00 1.19 QN YES 0.00 + 10 1 5 1 -115.83994872 -0.82E-08 -0.20E-04 1 2 4 0.88E-05 0.00 0.98 QN YES 0.00 + Convergence after 10 iterations + 11 1 5 1 -115.83994872 -0.20E-09 -0.20E-04 4 7 2 0.98E-05 0.00 0.98 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -115.839949 + conf/sym 33 4 Coeff Weight + 1 20 u 0.95744 0.91668 + 3 02 u -0.14880 0.02214 + 4 uu d 0.24733 0.06117 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.894542 0.105458 + sym 4: 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 20 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 10 + Number of active orbitals 3 + Number of secondary orbitals 24 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 6 4 0 0 + Active orbitals 0 0 2 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 9 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 5 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -115.83994872 + RASSCF energy for state 1 -115.83994872 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.246E-04 + Max non-diagonal density matrix element -0.196E-04 + Maximum BLB matrix element 0.983E-05 + (orbital pair 4, 7 in symmetry 2) + Norm of electronic gradient 0.205E-04 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -115.83994872 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 + Energy -11.1718 -11.1634 -1.0569 -0.7515 -0.6482 -0.5031 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.9867 0.0286 0.1697 -0.1197 0.0282 0.0030 + 2 C1 2s -0.0983 -0.0014 -0.1839 0.1229 -0.0332 -0.0078 + 3 C1 *s 0.0792 0.0261 -0.3826 0.4105 -0.0908 -0.0020 + 4 C1 2pz 0.0010 0.0013 0.0569 0.1306 0.2340 0.2721 + 5 C1 *pz -0.0134 -0.0082 0.0273 0.0740 0.1644 0.3016 + 6 C2 1s 0.0291 0.9863 0.1652 0.1130 -0.0266 0.0251 + 7 C2 2s 0.0074 0.0951 -0.1831 -0.1124 0.0191 -0.0344 + 8 C2 *s -0.0368 -0.0642 -0.3373 -0.3976 0.1324 -0.0310 + 9 C2 2py -0.0017 0.0009 0.1094 -0.1496 0.3103 0.0573 + 10 C2 *py 0.0198 0.0038 0.0012 -0.0591 0.1833 -0.0407 + 11 C2 2pz 0.0006 0.0001 -0.0449 0.1610 0.1494 -0.3018 + 12 C2 *pz -0.0027 -0.0021 -0.0126 0.0849 0.1173 -0.2869 + 13 H1C1 1s 0.0017 -0.0014 -0.0775 0.1658 0.1176 0.2109 + 14 H1C1 *s -0.0090 0.0021 -0.0092 0.0876 0.0916 0.1808 + 15 H1C2 1s 0.0022 -0.0016 -0.0799 -0.1837 -0.0606 0.2173 + 16 H1C2 *s 0.0023 0.0126 -0.0110 -0.1091 -0.0424 0.2142 + 17 H2C2 1s 0.0007 -0.0017 -0.0718 -0.1171 0.2358 -0.1186 + 18 H2C2 *s -0.0028 0.0138 0.0052 -0.0658 0.1817 -0.0769 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -11.1637 -0.9029 -0.5942 -0.5319 + Occ. No. 2.0000 2.0000 2.0000 2.0000 + + 1 C1 2py -0.0023 0.1977 -0.2671 -0.2271 + 2 C1 *py 0.0183 0.0522 -0.1534 -0.1701 + 3 C2 1s 0.9869 -0.2133 -0.0095 0.0242 + 4 C2 2s 0.0971 0.2246 0.0017 -0.0312 + 5 C2 *s -0.0688 0.5839 0.0695 -0.0400 + 6 C2 2py -0.0009 -0.0013 0.1589 0.3813 + 7 C2 *py 0.0080 -0.0022 0.0928 0.2898 + 8 C2 2pz 0.0000 0.0319 -0.3623 0.1306 + 9 C2 *pz -0.0049 0.0127 -0.2637 0.1620 + 10 H1C2 1s -0.0014 0.1311 0.2519 -0.1084 + 11 H1C2 *s 0.0120 0.0345 0.2030 -0.0720 + 12 H2C2 1s -0.0013 0.1521 -0.0261 0.2681 + 13 H2C2 *s 0.0114 0.0508 -0.0149 0.2428 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.8945 0.1055 + + 1 C1 2px 0.3287 0.4769 + 2 C1 *px 0.3479 0.6109 + 3 C2 2px 0.3245 -0.4902 + 4 C2 *px 0.3382 -0.5731 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.0000 + + 1 C2 2px 0.5119 + 2 C2 *px 0.6650 + + Von Neumann Entropy (Root 1) = 0.79788 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9876 1.9870 0.4741 0.4728 0.4739 + 2s 0.3938 0.3897 0.0000 0.0000 0.0000 + 2px 0.4184 0.4249 0.0000 0.0000 0.0000 + 2pz 0.5768 0.5647 0.0000 0.0000 0.0000 + 2py 0.6187 0.5879 0.0000 0.0000 0.0000 + *s 0.9245 0.9763 0.3010 0.3187 0.3138 + *px 0.5784 0.5767 0.0000 0.0000 0.0000 + *pz 0.5124 0.5160 0.0000 0.0000 0.0000 + *py 0.2681 0.3707 0.0000 0.0000 0.0000 + Total 6.2787 6.3939 0.7750 0.7915 0.7877 + + N-E -0.2787 -0.3939 0.2250 0.2085 0.2123 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0281 Total= 0.0281 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -22.3795 XY= 0.0000 XZ= 0.0000 YY= -17.7676 + YZ= 0.0000 ZZ= -17.6531 + In traceless form (Debye*Ang) + XX= -4.6692 XY= 0.0000 XZ= 0.0000 YY= 2.2487 + YZ= 0.0000 ZZ= 2.4205 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px -0.0914 0.2668 0.0000 0.0000 0.0000 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 + *s 0.0000 0.0000 0.0000 0.0000 0.0000 + *px -0.1208 0.3392 0.0000 0.0000 0.0000 + *pz 0.0000 0.0000 0.0000 0.0000 0.0000 + *py 0.0000 0.0000 0.0000 0.0000 0.0000 + Total -0.2121 0.6061 0.0000 0.0000 0.0000 + + Total electronic spin= 1.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:35:28 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:35:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:35:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + InputG: EXTRACT option is redudant and is ignored! + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 1 C1 z 1 1 + 2 C2 y 2 1 3 -1 + 3 C2 z 2 1 3 1 + 4 H1C1 z 4 1 + 5 H1C2 y 5 1 6 -1 + 6 H1C2 z 5 1 6 1 + 7 H2C2 y 7 1 8 -1 + 8 H2C2 z 7 1 8 1 + + Irreducible representation : b1 + Basis function(s) of irrep: y, yz, Rx + + Basis Label Type Center Phase + 9 C1 y 1 1 + 10 C2 y 2 1 3 1 + 11 C2 z 2 1 3 -1 + 12 H1C1 y 4 1 + 13 H1C2 y 5 1 6 1 + 14 H1C2 z 5 1 6 -1 + 15 H2C2 y 7 1 8 1 + 16 H2C2 z 7 1 8 -1 + + Irreducible representation : b2 + Basis function(s) of irrep: x, xz, Ry + + Basis Label Type Center Phase + 17 C1 x 1 1 + 18 C2 x 2 1 3 1 + 19 H1C1 x 4 1 + 20 H1C2 x 5 1 6 1 + 21 H2C2 x 7 1 8 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xy, Rz, I + + Basis Label Type Center Phase + 22 C2 x 2 1 3 -1 + 23 H1C2 x 5 1 6 -1 + 24 H2C2 x 7 1 8 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: CASSCF + + A total of 920423. entities were prescreened and 824718. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a1 + + C1 z -0.1837768E-02 + C2 y 0.1510537E-02 + C2 z -0.7193685E-03 + H1C1 z 0.6778925E-02 + H1C2 y -0.4787576E-03 + H1C2 z -0.5262308E-02 + H2C2 y 0.4505902E-02 + H2C2 z 0.3511098E-02 + +--- Stop Module: alaska at Fri Oct 7 14:35:30 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:35:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:35:30 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 20 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 4 + Angles : 5 + Torsions : 4 + Out-of-plane angles : 2 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -115.83994872 0.00000000 0.013268-0.015014 nrc004 -0.029302 nrc004 -115.84016815 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1256E-01 0.1200E-02 No + 0.5015E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1762E-01 0.1800E-02 No + 0.1501E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 0.000000 0.000000 0.839099 + C2 0.000000 2.323167 -0.388234 + H1C1 0.000000 0.000000 2.876425 + H1C2 0.000000 2.439873 -2.415864 + H2C2 0.000000 4.065701 0.648821 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 0.000000 0.000000 0.444032 + C2 0.000000 1.229367 -0.205444 + H1C1 0.000000 0.000000 1.522139 + H1C2 0.000000 1.291125 -1.278420 + H2C2 0.000000 2.151476 0.343341 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 + 1 C1 0.000000 + 2 C2 2.627442 0.000000 + 3 C2 2.627442 4.646333 0.000000 + 4 H1C1 2.037326 4.006882 4.006882 0.000000 + 5 H1C2 4.067895 2.030986 5.176662 5.827633 0.000000 + 6 H1C2 4.067895 5.176662 2.030986 5.827633 4.879746 + 7 H2C2 4.070151 2.027785 6.472489 4.635962 3.469238 + 8 H2C2 4.070151 6.472489 2.027785 4.635962 7.191300 + + 6 H1C2 7 H2C2 8 H2C2 + 6 H1C2 0.000000 + 7 H2C2 7.191300 0.000000 + 8 H2C2 3.469238 8.131402 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 + 1 C1 0.000000 + 2 C2 1.390382 0.000000 + 3 C2 1.390382 2.458734 0.000000 + 4 H1C1 1.078106 2.120350 2.120350 0.000000 + 5 H1C2 2.152637 1.074752 2.739372 3.083850 0.000000 + 6 H1C2 2.152637 2.739372 1.074752 3.083850 2.582251 + 7 H2C2 2.153831 1.073057 3.425094 2.453245 1.835842 + 8 H2C2 2.153831 3.425094 1.073057 2.453245 3.805472 + + 6 H1C2 7 H2C2 8 H2C2 + 6 H1C2 0.000000 + 7 H2C2 3.805472 0.000000 + 8 H2C2 1.835842 4.302953 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 C2 124.30 + 2 C2 1 C1 4 H1C1 117.85 + 3 C2 1 C1 4 H1C1 117.85 + 1 C1 2 C2 5 H1C2 121.14 + 1 C1 2 C2 7 H2C2 121.39 + 5 H1C2 2 C2 7 H2C2 117.46 + 1 C1 3 C2 6 H1C2 121.14 + 1 C1 3 C2 8 H2C2 121.39 + 6 H1C2 3 C2 8 H2C2 117.46 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C2 1 C1 2 C2 5 H1C2 124.30 121.14 0.00 + 3 C2 1 C1 2 C2 7 H2C2 124.30 121.39 -180.00 + 4 H1C1 1 C1 2 C2 5 H1C2 117.85 121.14 -180.00 + 4 H1C1 1 C1 2 C2 7 H2C2 117.85 121.39 0.00 + 2 C2 1 C1 3 C2 6 H1C2 124.30 121.14 0.00 + 2 C2 1 C1 3 C2 8 H2C2 124.30 121.39 -180.00 + 4 H1C1 1 C1 3 C2 6 H1C2 117.85 121.14 -180.00 + 4 H1C1 1 C1 3 C2 8 H2C2 117.85 121.39 0.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0088 + +--- Stop Module: slapaf at Fri Oct 7 14:35:31 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:35:31 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:35:31 2016 +*** +--- Start Module: seward at Fri Oct 7 14:35:31 2016 +--- Stop Module: seward at Fri Oct 7 14:35:32 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:35:33 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -115.840222 + conf/sym 33 4 Coeff Weight + 1 20 u 0.95795 0.91767 + 3 02 u -0.14771 0.02182 + 4 uu d 0.24599 0.06051 +--- Stop Module: rasscf at Fri Oct 7 14:35:33 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:35:34 2016 + InputG: EXTRACT option is redudant and is ignored! +--- Stop Module: alaska at Fri Oct 7 14:35:35 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:35:35 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -115.83994872 0.00000000 0.013268-0.015014 nrc004 -0.029302 nrc004 -115.84016815 RS-RFO None 0 + 2 -115.84022243 -0.00027371 0.003346-0.003903 nrc004 -0.009168 nrc004 -115.84024214 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4390E-02 0.1200E-02 No + 0.1265E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.6509E-02 0.1800E-02 No + 0.3903E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C1 0.000000 0.000000 0.837493 + C2 0.000000 2.320504 -0.387198 + H1C1 0.000000 0.000000 2.869916 + H1C2 0.000000 2.437903 -2.411797 + H2C2 0.000000 4.060706 0.647776 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C1 0.000000 0.000000 0.443182 + C2 0.000000 1.227958 -0.204896 + H1C1 0.000000 0.000000 1.518694 + H1C2 0.000000 1.290082 -1.276268 + H2C2 0.000000 2.148833 0.342788 + +--- Stop Module: slapaf at Fri Oct 7 14:35:36 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:35:36 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:35:36 2016 +*** +--- Start Module: seward at Fri Oct 7 14:35:37 2016 +--- Stop Module: seward at Fri Oct 7 14:35:37 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:35:38 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -115.840243 + conf/sym 33 4 Coeff Weight + 1 20 u 0.95819 0.91812 + 3 02 u -0.14719 0.02167 + 4 uu d 0.24538 0.06021 +--- Stop Module: rasscf at Fri Oct 7 14:35:38 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:35:39 2016 + InputG: EXTRACT option is redudant and is ignored! +--- Stop Module: alaska at Fri Oct 7 14:35:40 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:35:40 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -115.83994872 0.00000000 0.013268-0.015014 nrc004 -0.029302 nrc004 -115.84016815 RS-RFO None 0 + 2 -115.84022243 -0.00027371 0.003346-0.003903 nrc004 -0.009168 nrc004 -115.84024214 RS-RFO BFGS 0 + 3 -115.84024252 -0.00002009 0.000399 0.000201 nrc001 -0.000348 nrc006 -115.84024261 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4630E-03 0.1200E-02 Yes + 0.1508E-03 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.6619E-03 0.1800E-02 Yes + 0.2008E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 3 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C1 0.000000 0.000000 0.836989 + C2 0.000000 2.320456 -0.387174 + H1C1 0.000000 0.000000 2.869297 + H1C2 0.000000 2.438208 -2.411864 + H2C2 0.000000 4.060438 0.648381 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C1 0.000000 0.000000 0.442915 + C2 0.000000 1.227933 -0.204884 + H1C1 0.000000 0.000000 1.518367 + H1C2 0.000000 1.290244 -1.276304 + H2C2 0.000000 2.148691 0.343109 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 + 1 C1 0.000000 + 2 C2 2.623565 0.000000 + 3 C2 2.623565 4.640912 0.000000 + 4 H1C1 2.032309 3.998640 3.998640 0.000000 + 5 H1C2 4.062007 2.028111 5.171485 5.816831 0.000000 + 6 H1C2 4.062007 5.171485 2.028111 5.816831 4.876415 + 7 H2C2 4.064816 2.024824 6.464379 4.628134 3.463630 + 8 H2C2 4.064816 6.464379 2.024824 4.628134 7.183140 + + 6 H1C2 7 H2C2 8 H2C2 + 6 H1C2 0.000000 + 7 H2C2 7.183140 0.000000 + 8 H2C2 3.463630 8.120877 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 + 1 C1 0.000000 + 2 C2 1.388331 0.000000 + 3 C2 1.388331 2.455865 0.000000 + 4 H1C1 1.075451 2.115989 2.115989 0.000000 + 5 H1C2 2.149522 1.073230 2.736632 3.078134 0.000000 + 6 H1C2 2.149522 2.736632 1.073230 3.078134 2.580488 + 7 H2C2 2.151008 1.071491 3.420802 2.449103 1.832874 + 8 H2C2 2.151008 3.420802 1.071491 2.449103 3.801154 + + 6 H1C2 7 H2C2 8 H2C2 + 6 H1C2 0.000000 + 7 H2C2 3.801154 0.000000 + 8 H2C2 1.832874 4.297383 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 C2 124.37 + 2 C2 1 C1 4 H1C1 117.81 + 3 C2 1 C1 4 H1C1 117.81 + 1 C1 2 C2 5 H1C2 121.14 + 1 C1 2 C2 7 H2C2 121.43 + 5 H1C2 2 C2 7 H2C2 117.43 + 1 C1 3 C2 6 H1C2 121.14 + 1 C1 3 C2 8 H2C2 121.43 + 6 H1C2 3 C2 8 H2C2 117.43 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C2 1 C1 2 C2 5 H1C2 124.37 121.14 0.00 + 3 C2 1 C1 2 C2 7 H2C2 124.37 121.43 -180.00 + 4 H1C1 1 C1 2 C2 5 H1C2 117.81 121.14 -180.00 + 4 H1C1 1 C1 2 C2 7 H2C2 117.81 121.43 0.00 + 2 C2 1 C1 3 C2 6 H1C2 124.37 121.14 0.00 + 2 C2 1 C1 3 C2 8 H2C2 124.37 121.43 -180.00 + 4 H1C1 1 C1 3 C2 6 H1C2 117.81 121.14 -180.00 + 4 H1C1 1 C1 3 C2 8 H2C2 117.81 121.43 0.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0115 + +--- Stop Module: slapaf at Fri Oct 7 14:35:40 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:35:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:35:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:35:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Velocity integrals + Two-Electron Repulsion integrals + + Title: + Allyl radical + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + Reflection in the yz-plane + + + Character Table for C2v + + E s(xz) s(yz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 y, yz, Rx + b2 1 1 -1 -1 x, xz, Ry + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:C.3-21G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 3 X + p 3 2 X + Basis set label:H.3-21G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 0.000000 0.000000 0.836989 0.000000 0.000000 0.442915 + 2 C2 0.000000 2.320456 -0.387174 0.000000 1.227933 -0.204884 + 3 C2 0.000000 -2.320456 -0.387174 0.000000 -1.227933 -0.204884 + 4 H1C1 0.000000 0.000000 2.869297 0.000000 0.000000 1.518367 + 5 H1C2 0.000000 2.438208 -2.411864 0.000000 1.290244 -1.276304 + 6 H1C2 0.000000 -2.438208 -2.411864 0.000000 -1.290244 -1.276304 + 7 H2C2 0.000000 4.060438 0.648381 0.000000 2.148691 0.343109 + 8 H2C2 0.000000 -4.060438 0.648381 0.000000 -2.148691 0.343109 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 6 H1C2 + 1 C1 0.000000 + 2 C2 2.623565 0.000000 + 3 C2 2.623565 4.640912 0.000000 + 4 H1C1 2.032309 3.998640 3.998640 0.000000 + 5 H1C2 4.062007 2.028111 5.171485 5.816831 0.000000 + 6 H1C2 4.062007 5.171485 2.028111 5.816831 4.876415 0.000000 + 7 H2C2 4.064816 2.024824 6.464379 4.628134 3.463630 7.183140 + 8 H2C2 4.064816 6.464379 2.024824 4.628134 7.183140 3.463630 + + 7 H2C2 8 H2C2 + 7 H2C2 0.000000 + 8 H2C2 8.120877 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 C2 4 H1C1 5 H1C2 6 H1C2 + 1 C1 0.000000 + 2 C2 1.388331 0.000000 + 3 C2 1.388331 2.455865 0.000000 + 4 H1C1 1.075451 2.115989 2.115989 0.000000 + 5 H1C2 2.149522 1.073230 2.736632 3.078134 0.000000 + 6 H1C2 2.149522 2.736632 1.073230 3.078134 2.580488 0.000000 + 7 H2C2 2.151008 1.071491 3.420802 2.449103 1.832874 3.801154 + 8 H2C2 2.151008 3.420802 1.071491 2.449103 3.801154 1.832874 + + 7 H2C2 8 H2C2 + 7 H2C2 0.000000 + 8 H2C2 4.297383 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 C2 124.37 + 2 C2 1 C1 4 H1C1 117.81 + 3 C2 1 C1 4 H1C1 117.81 + 1 C1 2 C2 5 H1C2 121.14 + 1 C1 2 C2 7 H2C2 121.43 + 5 H1C2 2 C2 7 H2C2 117.43 + 1 C1 3 C2 6 H1C2 121.14 + 1 C1 3 C2 8 H2C2 121.43 + 6 H1C2 3 C2 8 H2C2 117.43 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C2 1 C1 2 C2 5 H1C2 124.37 121.14 0.00 + 3 C2 1 C1 2 C2 7 H2C2 124.37 121.43 -180.00 + 4 H1C1 1 C1 2 C2 5 H1C2 117.81 121.14 -180.00 + 4 H1C1 1 C1 2 C2 7 H2C2 117.81 121.43 0.00 + 2 C2 1 C1 3 C2 6 H1C2 124.37 121.14 0.00 + 2 C2 1 C1 3 C2 8 H2C2 124.37 121.43 -180.00 + 4 H1C1 1 C1 3 C2 6 H1C2 117.81 121.14 -180.00 + 4 H1C1 1 C1 3 C2 8 H2C2 117.81 121.43 0.00 + + + Nuclear Potential Energy 65.04042210 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 18 13 4 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:35:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Allyl radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:35:42 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 20 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 10 + Number of active orbitals 3 + Number of secondary orbitals 24 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 6 4 0 0 + Active orbitals 0 0 2 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 9 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 5 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 4 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + File JOBOLD not found -- use JOBIPH. + The MO-coefficients are taken from the file JOBIPH + Title:Allyl radical + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 2 1 -115.84024259 0.00E+00 -0.28E-04 1 11 1 -0.92E-04 0.00 0.00 SX NO 0.00 + 2 1 2 1 -115.84024264 -0.46E-07* -0.12E-04 6 14 1 -0.34E-04 0.00 0.00 SX NO 0.00 + 3 1 2 1 -115.84024264 -0.29E-08 -0.36E-05 4 8 2 -0.87E-05 0.00 0.00 SX NO 0.00 + 4 1 2 1 -115.84024264 -0.33E-09 0.20E-05 6 14 1 -0.34E-05 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 2 1 -115.84024264 -0.32E-10 0.20E-05 5 10 1 0.16E-05 0.00 0.00 SX NO 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -115.840243 + conf/sym 33 4 Coeff Weight + 1 20 u 0.95821 0.91816 + 3 02 u -0.14715 0.02165 + 4 uu d 0.24533 0.06019 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.896509 0.103491 + sym 4: 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 20 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 10 + Number of active orbitals 3 + Number of secondary orbitals 24 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 6 4 0 0 + Active orbitals 0 0 2 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 2 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 9 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 4 + Number of determinants 5 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -115.84024264 + RASSCF energy for state 1 -115.84024264 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.297E-05 + Max non-diagonal density matrix element 0.196E-05 + Maximum BLB matrix element 0.158E-05 + (orbital pair 5, 10 in symmetry 1) + Norm of electronic gradient 0.456E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -115.84024264 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 + Energy -11.1692 -11.1608 -1.0601 -0.7545 -0.6512 -0.5047 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.9867 0.0262 0.1701 -0.1196 0.0283 0.0029 + 2 C1 2s -0.0984 -0.0017 -0.1845 0.1230 -0.0334 -0.0076 + 3 C1 *s 0.0799 0.0264 -0.3826 0.4088 -0.0917 -0.0020 + 4 C1 2pz 0.0010 0.0014 0.0569 0.1320 0.2362 0.2719 + 5 C1 *pz -0.0137 -0.0082 0.0280 0.0741 0.1661 0.3006 + 6 C2 1s 0.0268 0.9864 0.1655 0.1129 -0.0266 0.0255 + 7 C2 2s 0.0072 0.0952 -0.1837 -0.1125 0.0190 -0.0348 + 8 C2 *s -0.0373 -0.0647 -0.3351 -0.3963 0.1332 -0.0314 + 9 C2 2py -0.0018 0.0009 0.1097 -0.1498 0.3121 0.0555 + 10 C2 *py 0.0200 0.0037 0.0000 -0.0586 0.1820 -0.0424 + 11 C2 2pz 0.0006 0.0001 -0.0451 0.1619 0.1474 -0.3041 + 12 C2 *pz -0.0027 -0.0021 -0.0125 0.0848 0.1148 -0.2871 + 13 H1C1 1s 0.0018 -0.0014 -0.0786 0.1673 0.1189 0.2111 + 14 H1C1 *s -0.0092 0.0021 -0.0089 0.0864 0.0905 0.1778 + 15 H1C2 1s 0.0022 -0.0017 -0.0804 -0.1845 -0.0588 0.2187 + 16 H1C2 *s 0.0024 0.0128 -0.0105 -0.1076 -0.0408 0.2135 + 17 H2C2 1s 0.0007 -0.0017 -0.0723 -0.1176 0.2361 -0.1207 + 18 H2C2 *s -0.0028 0.0141 0.0061 -0.0648 0.1799 -0.0779 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -11.1610 -0.9052 -0.5968 -0.5332 + Occ. No. 2.0000 2.0000 2.0000 2.0000 + + 1 C1 2py -0.0024 0.1982 -0.2705 -0.2248 + 2 C1 *py 0.0183 0.0519 -0.1543 -0.1674 + 3 C2 1s 0.9869 -0.2135 -0.0090 0.0249 + 4 C2 2s 0.0972 0.2251 0.0011 -0.0319 + 5 C2 *s -0.0693 0.5825 0.0682 -0.0430 + 6 C2 2py -0.0009 -0.0002 0.1635 0.3809 + 7 C2 *py 0.0080 -0.0014 0.0954 0.2885 + 8 C2 2pz 0.0000 0.0318 -0.3619 0.1351 + 9 C2 *pz -0.0048 0.0123 -0.2612 0.1647 + 10 H1C2 1s -0.0015 0.1321 0.2514 -0.1122 + 11 H1C2 *s 0.0122 0.0335 0.2002 -0.0749 + 12 H2C2 1s -0.0014 0.1535 -0.0229 0.2693 + 13 H2C2 *s 0.0115 0.0499 -0.0124 0.2414 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.8965 0.1035 + + 1 C1 2px 0.3289 0.4779 + 2 C1 *px 0.3471 0.6135 + 3 C2 2px 0.3246 -0.4913 + 4 C2 *px 0.3371 -0.5750 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.0000 + + 1 C2 2px 0.5119 + 2 C2 *px 0.6659 + + Von Neumann Entropy (Root 1) = 0.79377 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9877 1.9870 0.4788 0.4765 0.4779 + 2s 0.3952 0.3911 0.0000 0.0000 0.0000 + 2px 0.4192 0.4252 0.0000 0.0000 0.0000 + 2pz 0.5819 0.5686 0.0000 0.0000 0.0000 + 2py 0.6227 0.5923 0.0000 0.0000 0.0000 + *s 0.9216 0.9716 0.2945 0.3146 0.3095 + *px 0.5777 0.5764 0.0000 0.0000 0.0000 + *pz 0.5107 0.5137 0.0000 0.0000 0.0000 + *py 0.2656 0.3678 0.0000 0.0000 0.0000 + Total 6.2821 6.3938 0.7733 0.7911 0.7874 + + N-E -0.2821 -0.3938 0.2267 0.2089 0.2126 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0282 Total= 0.0282 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0011 + XX= -22.3035 XY= 0.0000 XZ= 0.0000 YY= -17.7429 + YZ= 0.0000 ZZ= -17.6533 + In traceless form (Debye*Ang) + XX= -4.6054 XY= 0.0000 XZ= 0.0000 YY= 2.2355 + YZ= 0.0000 ZZ= 2.3699 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px -0.0909 0.2666 0.0000 0.0000 0.0000 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 + *s 0.0000 0.0000 0.0000 0.0000 0.0000 + *px -0.1203 0.3390 0.0000 0.0000 0.0000 + *pz 0.0000 0.0000 0.0000 0.0000 0.0000 + *py 0.0000 0.0000 0.0000 0.0000 0.0000 + Total -0.2112 0.6056 0.0000 0.0000 0.0000 + + Total electronic spin= 1.000000 + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: last_energy at Fri Oct 7 14:35:43 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:35:44 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:35:44 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:35:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 14 + Number of electrons in active shells 3 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 7 + Number of active orbitals 3 + Number of secondary orbitals 24 + Spin quantum number 0.5 + State symmetry 4 + Number of configuration state fnc. 4 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 2 1 0 0 + Inactive orbitals 4 3 0 0 + Active orbitals 0 0 2 1 + Secondary orbitals 12 9 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100156 + MKRHS : 102544 + SIGMA : 110068 + DIADNS: 4608 + PRPCTL: 116256 + Available workspace: 262142093 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 9685 + After reduction: 9078 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001580 -0.001036 -0.036849 -0.000657 -0.002522 -0.031914 -0.149841 -0.224398 0.001577 + 2 0.000000 -0.001597 -0.001038 -0.036974 -0.000659 -0.002523 -0.031932 -0.149844 -0.224567 0.000098 + 3 0.000000 -0.001597 -0.001038 -0.036975 -0.000659 -0.002523 -0.031933 -0.149844 -0.224569 0.000009 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -115.8402426408 + E2 (Non-variational): -0.2245686309 + E2 (Variational): -0.2245686172 + Total energy: -116.0648112580 + Residual norm: 0.0000007783 + Reference weight: 0.92454 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0035613061 + One Inactive Excited: -0.0689073136 + Two Inactive Excited: -0.1521000112 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9877 1.9871 0.4784 0.4759 0.4773 + 2s 0.3983 0.3946 0.0000 0.0000 0.0000 + 2px 0.4200 0.4266 0.0000 0.0000 0.0000 + 2pz 0.5848 0.5726 0.0000 0.0000 0.0000 + 2py 0.6237 0.5951 0.0000 0.0000 0.0000 + *s 0.9184 0.9709 0.2934 0.3126 0.3073 + *px 0.5768 0.5757 0.0000 0.0000 0.0000 + *pz 0.5073 0.5114 0.0000 0.0000 0.0000 + *py 0.2636 0.3667 0.0000 0.0000 0.0000 + Total 6.2805 6.4007 0.7718 0.7885 0.7846 + + N-E -0.2805 -0.4007 0.2282 0.2115 0.2154 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0293 Total= 0.0293 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0011 + XX= -22.3248 XY= 0.0000 XZ= 0.0000 YY= -17.7654 + YZ= 0.0000 ZZ= -17.6797 + In traceless form (Debye*Ang) + XX= -4.6023 XY= 0.0000 XZ= 0.0000 YY= 2.2369 + YZ= 0.0000 ZZ= 2.3654 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -116.06481126 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.02 + CASPT2 equations 0.21 0.23 + Properties 1.22 0.12 + Gradient/MS coupling 0.00 0.00 + Total time 1.44 0.37 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 2:4: 1/ 1) 20 u 0.958207 0.918161 + 3 ( 2:4: 1/ 3) 02 u -0.147147 0.021652 + 4 ( 3:4: 1/ 1) uu d 0.245331 0.060187 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 4 2638560 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:35:45 2016 /rc=0 --- +*** +--- Start Module: motra at Fri Oct 7 14:35:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:35:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * ALLYL MOLECULE * + * * + ************************************************************************************************************************** + + + Header of the integral files: + Allyl radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:35:42 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 18 13 4 2 + Frozen orbitals: 2 1 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 16 12 4 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 18 18 18 18 16 16 16 16 9316 0.01 0.18 + 2 1 2 1 13 18 13 18 12 16 12 16 18528 0.00 0.00 + 2 2 1 1 13 13 18 18 12 12 16 16 10608 0.01 0.01 + 2 2 2 2 13 13 13 13 12 12 12 12 3081 0.00 0.00 + 3 1 3 1 4 18 4 18 4 16 4 16 2080 0.00 0.00 + 3 2 3 2 4 13 4 13 4 12 4 12 1176 0.00 0.00 + 3 3 1 1 4 4 18 18 4 4 16 16 1360 0.00 0.00 + 3 3 2 2 4 4 13 13 4 4 12 12 780 0.00 0.00 + 3 3 3 3 4 4 4 4 4 4 4 4 55 0.00 0.00 + 4 1 3 2 2 18 4 13 2 16 4 12 1536 0.00 0.00 + 4 1 4 1 2 18 2 18 2 16 2 16 528 0.00 0.00 + 4 2 3 1 2 13 4 18 2 12 4 16 1536 0.00 0.00 + 4 2 4 2 2 13 2 13 2 12 2 12 300 0.00 0.00 + 4 3 2 1 2 4 13 18 2 4 12 16 1536 0.00 0.01 + 4 3 4 3 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 4 1 1 2 2 18 18 2 2 16 16 408 0.00 0.00 + 4 4 2 2 2 2 13 13 2 2 12 12 234 0.00 0.00 + 4 4 3 3 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.02TOTAL I/O TIME(SEC) 0.20 + +--- Stop Module: motra at Fri Oct 7 14:35:46 2016 /rc=0 --- +*** +--- Start Module: guga at Fri Oct 7 14:35:46 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUGA with 2000 MB of memory + at 14:35:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input_GUGA: keyword SYMMETRY is obsolete and ignored! + + ************************************************************************************************************************ + * * + * Title: * + * Allyl molecule * + * * + ************************************************************************************************************************ + + + + ALL SINGLE AND DOUBLE REPLACEMENTS + + NUMBER OF ELECTRONS IN CI 17 + TOTAL SPIN QUANTUM NUMBER 0.50 + + + ORBITALS PER SYMMETRY + 1 2 3 4 + INACTIVE 4 3 0 0 + ACTIVE 0 0 2 1 + VALENCE 0 0 0 0 + CORE 0 0 0 0 + ONEOCC 0 0 0 0 + Number of vertices 146 123 + + + + INTERNAL CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 152 + NUMBER OF DOUBLET COUPLED SINGLES 632 + NUMBER OF TRIPLET COUPLED DOUBLES 206 + NUMBER OF SINGLET COUPLED DOUBLES 227 + + + OCCUPATION OF REFERENCE STATES + + REF.STATE ORB: 1 2 3 + 1 0 2 1 + 2 1 1 1 + 3 1 1 1 + 4 2 0 1 + WAVE-FUNCTION SYMMETRY LABEL: 4 + + + INTERNAL CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 77 + NUMBER OF DOUBLET COUPLED SINGLES 583 + NUMBER OF TRIPLET COUPLED DOUBLES 164 + NUMBER OF SINGLET COUPLED DOUBLES 171 + + INTERNAL TRIPLET STATES PER SYMMETRY: 38 39 50 37 + INTERNAL SINGLET STATES PER SYMMETRY: 28 28 50 65 + + COEFFICIENTS FOR DIAG 13839 + TIME FOR DIAG 0 + + COEFFICIENTS FOR ABCI 2312 + MAXIMUM NUMBER OF ELEMENTS 885 + TIME FOR ABCI 0 + + COEFFICIENTS FOR IJKL 84690 + TIME FOR IJKL 0 + + COEFFICIENTS FOR AIBJ 39658 + DIFFERENT TYPES 355 406 4504 4644 1592 2207 25840 + TIME FOR AIBJ 0 + + COEFFICIENTS FOR AIJK 126294 + TIME FOR AIJK 0 + + COEFFICIENTS FOR IJ 2795 + + COEFFICIENTS FOR AI 2936 + TIME FOR ONEEL 0 +--- Stop Module: guga at Fri Oct 7 14:35:47 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:35:47 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:35:47 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * Allyl molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + THIS IS AN S D C I CALCULATION + (But an ACPF correction will be computed) + USE THE DEFAULT ACPF G-VALUE GFAC= 0.117647058823529 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.5 + CORRELATED ELECTRONS 17 + WAVE FUNCTION SYMMETRY LABEL 4 + POINT GROUP ORDER 4 + + SYMMETRY LABEL: 1 2 3 4 + INACTIVE ORBITALS 4 3 0 0 7 + ACTIVE ORBITALS 0 0 2 1 3 + ADDED VALENCE ORB 0 0 0 0 0 + VIRTUAL ORBITALS 12 9 2 1 24 + + SUM:CORREL ORBITALS 16 12 4 2 34 + + FROZEN ORBITALS 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 + + SUM:ORBITALS IN CI 16 12 4 2 34 + + PRE-FROZEN ORBITALS 2 1 0 0 3 + PRE-DELETED ORBITALS 0 0 0 0 0 + SUM: TOTAL BASIS 18 13 4 2 37 + + 4 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 2 3 + Ref nr 1 0 2 1 + Ref nr 2 1 1 1 + Ref nr 3 1 1 1 + Ref nr 4 2 0 1 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 74 3333333031 + 75 3333333112 + 76 3333333121 + 77 3333333301 + + REAL CONFIGURATIONS: + + REFERENCE 4 + OTHER VALENCE 73 + DOUBLET COUPLED SINGLES 1945 + TRIPLET COUPLED DOUBLES 11738 + SINGLET COUPLED DOUBLES 15519 + TOTAL: 29279 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 606 + 9636 33187 8688 926 81 + 9 1 0 0 0 + 0 0 0 0 0 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 2 3 + ENERGY -115.84024264 -115.32691976 -115.31818179 + CSF NR 74 CASE 3333333031 -0.147147 -0.025429 -0.278852 + 75 3333333112 0.245331 0.077633 0.915508 + 76 3333333121 0.000000 0.996374 -0.085066 + 77 3333333301 0.958207 -0.023781 -0.277220 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR SDCI CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -115.84024264 0.82D+00 1.000 0.9 0.9 + 2 2 -116.06881322 -.23D+00 0.17D+00 0.921 2.9 3.7 + 3 3 -116.07851129 -.97D-02 0.58D-01 0.913 1.8 5.5 + 4 4 -116.07974634 -.12D-02 0.14D-01 0.911 0.8 6.3 + 5 5 -116.07981703 -.71D-04 0.49D-02 0.910 1.6 8.0 + 6 6 -116.07982597 -.89D-05 0.14D-02 0.910 0.4 8.3 + 7 7 -116.07982693 -.96D-06 0.49D-03 0.910 1.5 9.8 + 8 8 -116.07982707 -.14D-06 0.21D-03 0.910 1.7 11.5 + 9 9 -116.07982709 -.18D-07 0.77D-04 0.910 1.2 12.7 + 10 10 -116.07982709 -.22D-08 0.26D-04 0.910 1.8 14.5 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -115.84024264 + EXTRA-REFERENCE WEIGHT: 0.08858413 + CI CORRELATION ENERGY: -0.23958445 + CI ENERGY: -116.07982709 + DAVIDSON CORRECTION: -0.02328616 + CORRECTED ENERGY: -116.10311325 + ACPF CORRECTION: -0.02031433 + CORRECTED ENERGY: -116.10014142 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 + PRE-FROZEN: 2 1 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 74 COEFFICIENT -0.118365 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 0 2 1 + SPIN-COUPLING 3 3 3 3 3 3 3 0 3 1 + + + CONFIGURATION 75 COEFFICIENT 0.203905 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 1 1 1 + SPIN-COUPLING 3 3 3 3 3 3 3 1 1 2 + + + CONFIGURATION 76 COEFFICIENT -0.000439 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 1 1 1 + SPIN-COUPLING 3 3 3 3 3 3 3 1 2 1 + + + CONFIGURATION 77 COEFFICIENT 0.925110 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 2 0 1 + SPIN-COUPLING 3 3 3 3 3 3 3 3 0 1 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 2.00000 1.98628 1.98091 1.97910 1.97529 0.01937 0.01669 0.01599 0.01364 + + 1 C1 1s -0.9867 0.0262 0.1611 -0.0933 0.0943 0.0213 0.1629 -0.0865 -0.0901 -0.0046 + 2 C1 2s -0.0984 -0.0017 -0.1763 0.0978 -0.1029 -0.0287 -0.3653 0.2721 0.2451 -0.0264 + 3 C1 *s 0.0799 0.0264 -0.3498 0.3057 -0.3028 -0.0424 -1.2764 0.4223 0.5902 0.1882 + 4 C1 2pz 0.0010 0.0014 0.0275 0.2019 0.0937 0.3211 0.3160 0.3788 0.2833 -0.6371 + 5 C1 *pz -0.0137 -0.0082 -0.0009 0.1131 0.0607 0.2968 0.4881 0.1664 0.0260 -0.3271 + 6 C2 1s 0.0268 0.9864 0.1692 0.0746 -0.0756 0.0394 -0.1730 0.0572 -0.0918 -0.0093 + 7 C2 2s 0.0072 0.0952 -0.1881 -0.0789 0.0733 -0.0513 0.4435 -0.1749 0.3103 0.0763 + 8 C2 *s -0.0373 -0.0647 -0.3513 -0.2467 0.2955 -0.0678 1.1955 -0.3006 0.3840 -0.1041 + 9 C2 2py -0.0018 0.0009 0.0808 0.0209 0.3392 0.1182 -0.3090 0.1323 0.4877 0.6536 + 10 C2 *py 0.0200 0.0037 -0.0053 0.0448 0.1862 0.0062 -0.4433 0.0930 0.2631 0.3942 + 11 C2 2pz 0.0006 0.0001 -0.0149 0.2511 0.0850 -0.2743 0.3544 0.4976 -0.4315 0.4045 + 12 C2 *pz -0.0027 -0.0021 0.0108 0.1596 0.0902 -0.2371 0.2460 0.2436 -0.1892 0.1004 + 13 H1C1 1s 0.0018 -0.0014 -0.0940 0.1812 -0.0230 0.2266 0.0442 -0.4846 -0.2611 0.2465 + 14 H1C1 *s -0.0092 0.0021 -0.0275 0.1033 0.0026 0.2100 -0.0247 -0.4757 -0.3620 0.4427 + 15 H1C2 1s 0.0022 -0.0017 -0.1067 -0.2086 0.0098 0.1932 -0.0530 0.4353 -0.3541 0.0647 + 16 H1C2 *s 0.0024 0.0128 -0.0369 -0.1421 -0.0115 0.2148 -0.0761 0.5191 -0.5241 0.2328 + 17 H2C2 1s 0.0007 -0.0017 -0.0785 0.0343 0.2731 -0.0870 -0.3464 -0.1518 -0.3243 -0.3770 + 18 H2C2 *s -0.0028 0.0141 -0.0018 0.0443 0.2025 -0.0554 -0.3077 -0.1704 -0.3428 -0.5599 + + ORBITAL 11 12 13 14 15 16 17 18 + OCC.NO. 0.00509 0.00366 0.00331 0.00199 0.00113 0.00070 0.00050 0.00037 + + 1 C1 1s -0.0110 -0.0164 0.0050 -0.0152 -0.0637 -0.0004 -0.0579 0.0108 + 2 C1 2s 0.2072 0.8572 0.1010 0.0310 -1.3680 -0.4070 -0.9161 -0.1619 + 3 C1 *s 0.0856 0.1742 -1.1967 0.3096 4.8319 0.7579 3.3229 -0.0303 + 4 C1 2pz -0.5029 0.0021 -0.0714 -0.1090 0.2566 -0.3254 -0.0216 -0.6932 + 5 C1 *pz 0.5844 -0.3855 0.4766 0.4059 -1.8644 0.8717 -1.0223 4.4159 + 6 C2 1s -0.0030 -0.0121 -0.0010 0.0063 0.0447 -0.0152 0.0557 -0.0124 + 7 C2 2s 0.1794 0.7413 0.4305 0.6564 0.2063 -0.5916 1.2788 0.0285 + 8 C2 *s 0.0610 -0.8873 0.0685 -0.8526 -2.1664 1.4415 -4.4463 1.7730 + 9 C2 2py -0.3990 -0.3766 0.3699 -0.1325 -0.1417 -0.2554 0.2036 0.0866 + 10 C2 *py 0.5861 0.8128 -1.2711 0.1141 2.3271 0.6111 0.6818 -2.3610 + 11 C2 2pz -0.3369 0.3178 -0.1806 0.0035 0.2598 -0.3687 -0.2998 0.5069 + 12 C2 *pz 0.4404 -0.5376 0.5267 -0.3985 -0.9252 0.8897 0.7999 -2.8127 + 13 H1C1 1s -0.3487 0.5234 0.1370 -0.9133 -0.1619 0.4278 0.2599 -0.3051 + 14 H1C1 *s -0.0249 -0.1365 -0.2536 0.8124 0.3841 -1.4753 -0.6259 -2.5603 + 15 H1C2 1s 0.4421 0.0443 0.7851 -0.4820 0.5799 -0.2752 -0.0775 -0.3313 + 16 H1C2 *s -0.1098 -0.1198 -0.3487 0.5942 -0.9773 0.6964 1.7713 -1.6549 + 17 H2C2 1s -0.4333 0.2005 0.5643 0.7344 0.1697 0.4990 -0.2357 0.1751 + 18 H2C2 *s -0.0062 -0.1843 -0.0010 -0.5842 -0.6651 -1.8027 0.8484 1.7797 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.98318 1.97779 1.97439 0.01787 0.01554 0.01371 0.00444 0.00331 0.00207 + + 1 C1 2py -0.0024 0.1428 -0.0812 -0.3697 -0.6240 -0.0658 0.5480 -0.6561 -0.1122 0.2058 + 2 C1 *py 0.0183 0.0203 -0.0397 -0.2194 -0.7224 -0.1567 0.5247 1.1856 0.7569 0.0914 + 3 C2 1s 0.9869 -0.2063 -0.0331 0.0509 -0.1789 0.0771 -0.0020 0.0110 0.0001 0.0104 + 4 C2 2s 0.0972 0.2210 0.0326 -0.0631 0.4577 -0.2530 0.0794 -0.3198 -0.4417 1.0675 + 5 C2 *s -0.0693 0.5548 0.1204 -0.1062 1.2916 -0.3259 -0.2723 -0.5815 -0.0876 -1.4124 + 6 C2 2py -0.0009 0.0735 -0.0882 0.4023 -0.2566 -0.7452 0.2959 0.1747 -0.3959 -0.4225 + 7 C2 *py 0.0080 0.0504 -0.0837 0.2785 -0.4257 -0.3227 0.3421 -0.0832 1.2387 1.2211 + 8 C2 2pz 0.0000 0.0345 -0.3760 -0.1049 -0.1145 -0.3062 -0.8165 -0.4874 0.1634 0.0182 + 9 C2 *pz -0.0048 0.0234 -0.2881 -0.0333 0.1655 -0.1270 -0.4825 0.5706 -0.6342 0.1856 + 10 H1C2 1s -0.0015 0.1254 0.2773 0.0309 -0.4490 0.0072 -0.4366 0.4219 -0.5070 0.8622 + 11 H1C2 *s 0.0122 0.0346 0.2180 0.0447 -0.4202 -0.0301 -0.6290 -0.0374 -0.0179 -0.5951 + 12 H2C2 1s -0.0014 0.1949 -0.1662 0.1786 -0.1161 0.5688 0.0068 -0.2557 -0.8296 -0.4870 + 13 H2C2 *s 0.0115 0.0943 -0.1563 0.1898 -0.1225 0.7470 0.0820 0.1402 0.2899 0.2737 + + ORBITAL 11 12 13 + OCC.NO. 0.00126 0.00056 0.00052 + + 1 C1 2py -0.4739 0.1264 -0.2252 + 2 C1 *py 3.9466 -0.7673 2.3528 + 3 C2 1s 0.0488 0.0178 0.0225 + 4 C2 2s 0.8417 1.0467 0.4260 + 5 C2 *s -4.0292 -2.1897 -2.8865 + 6 C2 2py -0.2869 0.1560 0.6063 + 7 C2 *py 2.1483 -0.8125 -1.3109 + 8 C2 2pz 0.0878 -0.3577 0.5646 + 9 C2 *pz -1.9984 1.6122 -3.2359 + 10 H1C2 1s -0.2431 -0.4972 -0.0792 + 11 H1C2 *s -0.1903 2.5701 -1.4649 + 12 H2C2 1s 0.7521 -0.2232 -0.0172 + 13 H2C2 *s -0.7722 0.8399 2.6346 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 + OCC.NO. 1.90188 0.09211 0.00482 0.00210 + + 1 C1 2px 0.3345 0.4993 -0.7061 -0.7650 + 2 C1 *px 0.3424 0.5729 0.4724 1.3882 + 3 C2 2px 0.3297 -0.5130 -0.8077 0.6123 + 4 C2 *px 0.3340 -0.5359 0.6184 -1.2130 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 + OCC.NO. 0.99625 0.00418 + + 1 C2 2px 0.5166 -1.0755 + 2 C2 *px 0.6611 1.0875 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9877 1.9871 0.4809 0.4783 0.4798 + 2s 0.4042 0.4010 0.0000 0.0000 0.0000 + 2px 0.4285 0.4326 0.0000 0.0000 0.0000 + 2pz 0.5897 0.5781 0.0000 0.0000 0.0000 + 2py 0.6247 0.5983 0.0000 0.0000 0.0000 + *s 0.9015 0.9462 0.3175 0.3341 0.3282 + *px 0.5677 0.5700 0.0000 0.0000 0.0000 + *pz 0.4766 0.4833 0.0000 0.0000 0.0000 + *py 0.2656 0.3608 0.0000 0.0000 0.0000 + Total 6.2461 6.3574 0.7984 0.8124 0.8080 + + N-E -0.2461 -0.3574 0.2016 0.1876 0.1920 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -116.07982709 + DAVIDSON CORRECTION: -0.02328616 + ACPF CORRECTION: -0.02031433 + + + Energies, machine-readable format: + CI State 1 Total energy: -116.07982709 QDav: -0.02328616 QACPF: -0.02031433 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -23.00000000 + NUCLEAR: 23.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -18.69318064 + NUCLEAR: 23.00000000 + TOTAL: 4.30681936 + + PROPERTY :MLTPL 1 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 0.29710770 + NUCLEAR: -0.28182752 + TOTAL: 0.01528018 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -16.48819243 + NUCLEAR: 0.00000000 + TOTAL: -16.48819243 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -122.81285549 + NUCLEAR: 109.47823629 + TOTAL: -13.33461920 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -39.97728695 + NUCLEAR: 26.71131921 + TOTAL: -13.26596774 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 115.90961490 + NUCLEAR: 0.00000000 + TOTAL: 115.90961490 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -399.39403260 + NUCLEAR: 65.04042210 + TOTAL: -334.35361051 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -386.55290334 + NUCLEAR: 65.04042210 + TOTAL: -321.51248124 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.48441770 + NUCLEAR: 65.04042210 + TOTAL: -218.44399561 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.48441770 + NUCLEAR: 65.04042210 + TOTAL: -218.44399561 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -71.53556658 + NUCLEAR: 0.00000000 + TOTAL: -71.53556658 + +--- Stop Module: mrci at Fri Oct 7 14:35:49 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:35:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:35:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * Allyl molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + THIS IS AN A C P F CALCULATION + USE THE DEFAULT ACPF G-VALUE GFAC= 0.117647058823529 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.5 + CORRELATED ELECTRONS 17 + WAVE FUNCTION SYMMETRY LABEL 4 + POINT GROUP ORDER 4 + + SYMMETRY LABEL: 1 2 3 4 + INACTIVE ORBITALS 4 3 0 0 7 + ACTIVE ORBITALS 0 0 2 1 3 + ADDED VALENCE ORB 0 0 0 0 0 + VIRTUAL ORBITALS 12 9 2 1 24 + + SUM:CORREL ORBITALS 16 12 4 2 34 + + FROZEN ORBITALS 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 + + SUM:ORBITALS IN CI 16 12 4 2 34 + + PRE-FROZEN ORBITALS 2 1 0 0 3 + PRE-DELETED ORBITALS 0 0 0 0 0 + SUM: TOTAL BASIS 18 13 4 2 37 + + 4 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 2 3 + Ref nr 1 0 2 1 + Ref nr 2 1 1 1 + Ref nr 3 1 1 1 + Ref nr 4 2 0 1 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 74 3333333031 + 75 3333333112 + 76 3333333121 + 77 3333333301 + + REAL CONFIGURATIONS: + + REFERENCE 4 + OTHER VALENCE 73 + DOUBLET COUPLED SINGLES 1945 + TRIPLET COUPLED DOUBLES 11738 + SINGLET COUPLED DOUBLES 15519 + TOTAL: 29279 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 606 + 9636 33187 8688 926 81 + 9 1 0 0 0 + 0 0 0 0 0 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 2 3 + ENERGY -115.84024264 -115.32691976 -115.31818179 + CSF NR 74 CASE 3333333031 -0.147147 -0.025429 -0.278852 + 75 3333333112 0.245331 0.077633 0.915508 + 76 3333333121 0.000000 0.996374 -0.085066 + 77 3333333301 0.958207 -0.023781 -0.277220 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR ACPF CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -115.84024264 0.24D+01 1.000 0.8 0.8 + 2 2 -116.08664192 -.25D+00 0.54D+00 0.988 2.9 3.7 + 3 3 -116.10022576 -.14D-01 0.20D+00 0.985 1.8 5.5 + 4 4 -116.10229435 -.21D-02 0.54D-01 0.985 0.5 6.0 + 5 5 -116.10244381 -.15D-03 0.21D-01 0.984 1.7 7.7 + 6 6 -116.10246554 -.22D-04 0.60D-02 0.984 0.4 8.1 + 7 7 -116.10246757 -.20D-05 0.18D-02 0.984 1.5 9.6 + 8 8 -116.10246778 -.21D-06 0.74D-03 0.984 1.7 11.3 + 9 9 -116.10246782 -.32D-07 0.32D-03 0.984 0.6 11.9 + 10 10 -116.10246782 -.65D-08 0.14D-03 0.984 1.7 13.5 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -115.84024264 + EXTRA-REFERENCE WEIGHT: 0.01409041 + ACPF CORRELATION ENERGY: -0.26222518 + ACPF ENERGY: -116.10246782 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 + PRE-FROZEN: 2 1 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 74 COEFFICIENT -0.121555 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 0 2 1 + SPIN-COUPLING 3 3 3 3 3 3 3 0 3 1 + + + CONFIGURATION 75 COEFFICIENT 0.209237 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 1 1 1 + SPIN-COUPLING 3 3 3 3 3 3 3 1 1 2 + + + CONFIGURATION 76 COEFFICIENT -0.000316 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 1 1 1 + SPIN-COUPLING 3 3 3 3 3 3 3 1 2 1 + + + CONFIGURATION 77 COEFFICIENT 0.962992 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 3 4 + ORBITALS 3 4 5 6 2 3 4 1 2 1 + OCCUPATION 2 2 2 2 2 2 2 2 0 1 + SPIN-COUPLING 3 3 3 3 3 3 3 3 0 1 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 2.00000 1.99790 1.99702 1.99672 1.99607 0.00308 0.00271 0.00257 0.00213 + + 1 C1 1s -0.9867 0.0262 0.1655 -0.0868 0.0944 0.0141 0.1518 -0.0919 0.1062 -0.0095 + 2 C1 2s -0.0984 -0.0017 -0.1802 0.0890 -0.1017 -0.0205 -0.3143 0.2621 -0.2688 -0.0145 + 3 C1 *s 0.0799 0.0264 -0.3659 0.2917 -0.3109 -0.0234 -1.2868 0.5181 -0.7693 0.2429 + 4 C1 2pz 0.0010 0.0014 0.0331 0.2099 0.1028 0.3099 0.3238 0.3278 -0.2624 -0.6488 + 5 C1 *pz -0.0137 -0.0082 0.0034 0.1199 0.0738 0.3076 0.5180 0.1488 -0.0215 -0.4183 + 6 C2 1s 0.0268 0.9864 0.1665 0.0737 -0.0818 0.0405 -0.1756 0.0741 0.0769 -0.0004 + 7 C2 2s 0.0072 0.0952 -0.1846 -0.0773 0.0773 -0.0520 0.4247 -0.2080 -0.2487 0.0458 + 8 C2 *s -0.0373 -0.0647 -0.3423 -0.2430 0.3184 -0.0690 1.2873 -0.4450 -0.3385 -0.1700 + 9 C2 2py -0.0018 0.0009 0.0932 0.0387 0.3410 0.0949 -0.2398 0.1210 -0.5107 0.6428 + 10 C2 *py 0.0200 0.0037 -0.0015 0.0544 0.1850 -0.0145 -0.4282 0.1175 -0.3448 0.4732 + 11 C2 2pz 0.0006 0.0001 -0.0205 0.2492 0.0558 -0.2797 0.3661 0.4831 0.4087 0.3871 + 12 C2 *pz -0.0027 -0.0021 0.0083 0.1621 0.0690 -0.2555 0.2861 0.2799 0.2299 0.1317 + 13 H1C1 1s 0.0018 -0.0014 -0.0933 0.1824 -0.0137 0.2257 0.0071 -0.4555 0.2776 0.2464 + 14 H1C1 *s -0.0092 0.0021 -0.0240 0.1042 0.0122 0.1996 -0.0665 -0.4978 0.4172 0.5055 + 15 H1C2 1s 0.0022 -0.0017 -0.1004 -0.2068 0.0344 0.1948 -0.0418 0.4440 0.3120 0.0691 + 16 H1C2 *s 0.0024 0.0128 -0.0304 -0.1370 0.0092 0.2091 -0.0635 0.6156 0.5375 0.2706 + 17 H2C2 1s 0.0007 -0.0017 -0.0718 0.0450 0.2679 -0.1022 -0.3804 -0.1051 0.3060 -0.3457 + 18 H2C2 *s -0.0028 0.0141 0.0044 0.0526 0.1939 -0.0629 -0.4011 -0.1470 0.3767 -0.6028 + + ORBITAL 11 12 13 14 15 16 17 18 + OCC.NO. 0.00075 0.00053 0.00049 0.00029 0.00017 0.00011 0.00008 0.00006 + + 1 C1 1s -0.0108 -0.0158 0.0034 -0.0156 0.0577 0.0018 -0.0575 0.0146 + 2 C1 2s 0.1907 0.8055 0.1854 0.0732 1.3573 -0.4082 -0.9857 -0.1231 + 3 C1 *s 0.1105 0.3642 -1.2418 0.2324 -4.6451 0.7135 3.5036 -0.1925 + 4 C1 2pz -0.5011 0.0081 -0.0829 -0.0885 -0.2491 -0.3257 -0.0385 -0.7186 + 5 C1 *pz 0.5671 -0.4430 0.4862 0.3246 1.7220 0.8061 -0.9558 4.4914 + 6 C2 1s -0.0018 -0.0116 -0.0014 0.0050 -0.0431 -0.0130 0.0521 -0.0150 + 7 C2 2s 0.1637 0.6979 0.4550 0.6737 -0.1353 -0.6077 1.3065 -0.0105 + 8 C2 *s 0.0643 -0.9029 0.0775 -0.8785 1.9156 1.4208 -4.4501 1.9470 + 9 C2 2py -0.4033 -0.4187 0.3489 -0.1394 0.1528 -0.2647 0.2086 0.0782 + 10 C2 *py 0.5997 0.9553 -1.2388 0.1388 -2.2183 0.6180 0.6976 -2.3947 + 11 C2 2pz -0.3393 0.3380 -0.1554 -0.0248 -0.2843 -0.3947 -0.2813 0.5178 + 12 C2 *pz 0.4435 -0.5837 0.4794 -0.3091 0.9742 0.9419 0.6689 -2.8108 + 13 H1C1 1s -0.3481 0.5242 0.1869 -0.8962 0.1966 0.4457 0.2510 -0.3238 + 14 H1C1 *s -0.0190 -0.1374 -0.2876 0.8544 -0.3781 -1.4240 -0.6837 -2.5339 + 15 H1C2 1s 0.4490 0.0110 0.7883 -0.4744 -0.5805 -0.2819 -0.0657 -0.3553 + 16 H1C2 *s -0.1177 -0.1232 -0.3771 0.6421 1.0483 0.7304 1.6500 -1.6561 + 17 H2C2 1s -0.4307 0.1552 0.5701 0.7389 -0.2078 0.5058 -0.2285 0.1989 + 18 H2C2 *s -0.0130 -0.2011 -0.0050 -0.6213 0.6934 -1.8014 0.8649 1.7095 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.99737 1.99648 1.99601 0.00286 0.00249 0.00214 0.00065 0.00049 0.00030 + + 1 C1 2py -0.0024 0.1561 -0.1000 -0.3591 -0.5708 -0.0706 0.5837 -0.6641 -0.1195 0.2031 + 2 C1 *py 0.0183 0.0250 -0.0463 -0.2225 -0.7436 -0.1626 0.6465 1.2186 0.8175 0.1134 + 3 C2 1s 0.9869 -0.2071 -0.0346 0.0465 -0.1813 0.0740 0.0102 0.0095 -0.0003 0.0094 + 4 C2 2s 0.0972 0.2196 0.0329 -0.0580 0.4354 -0.2269 0.0430 -0.2945 -0.3940 1.0770 + 5 C2 *s -0.0693 0.5630 0.1224 -0.0896 1.3943 -0.3576 -0.3834 -0.6384 -0.1905 -1.4275 + 6 C2 2py -0.0009 0.0620 -0.0607 0.4070 -0.2168 -0.7274 0.3143 0.1670 -0.4107 -0.4090 + 7 C2 *py 0.0080 0.0440 -0.0677 0.2885 -0.4240 -0.3901 0.4115 -0.0560 1.2785 1.1881 + 8 C2 2pz 0.0000 0.0455 -0.3783 -0.0811 -0.1558 -0.3090 -0.7884 -0.4861 0.1815 0.0408 + 9 C2 *pz -0.0048 0.0316 -0.2984 -0.0076 0.1288 -0.1626 -0.5733 0.5507 -0.6911 0.1234 + 10 H1C2 1s -0.0015 0.1182 0.2811 0.0186 -0.4659 -0.0042 -0.3945 0.4115 -0.5080 0.8712 + 11 H1C2 *s 0.0122 0.0270 0.2163 0.0351 -0.5125 -0.0526 -0.6683 -0.0344 -0.0314 -0.6396 + 12 H2C2 1s -0.0014 0.1926 -0.1503 0.1931 -0.1221 0.5514 0.0084 -0.2735 -0.8201 -0.4725 + 13 H2C2 *s 0.0115 0.0890 -0.1378 0.1957 -0.1415 0.8306 0.0929 0.1595 0.2983 0.2972 + + ORBITAL 11 12 13 + OCC.NO. 0.00019 0.00009 0.00008 + + 1 C1 2py -0.4757 0.1117 -0.2528 + 2 C1 *py 3.8487 -0.5485 2.4960 + 3 C2 1s 0.0463 0.0149 0.0201 + 4 C2 2s 0.8489 1.1096 0.3268 + 5 C2 *s -3.9449 -2.4407 -2.7063 + 6 C2 2py -0.3083 0.2255 0.6049 + 7 C2 *py 2.1368 -0.9375 -1.1960 + 8 C2 2pz 0.0709 -0.3090 0.6177 + 9 C2 *pz -1.9026 1.2736 -3.4187 + 10 H1C2 1s -0.2417 -0.5140 -0.0419 + 11 H1C2 *s -0.1476 2.3830 -1.7014 + 12 H2C2 1s 0.7741 -0.2332 0.0272 + 13 H2C2 *s -0.8283 1.0921 2.4910 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 + OCC.NO. 1.92207 0.07703 0.00071 0.00032 + + 1 C1 2px 0.3318 0.4801 -0.7037 -0.7804 + 2 C1 *px 0.3446 0.6090 0.4688 1.3733 + 3 C2 2px 0.3274 -0.4942 -0.8118 0.6235 + 4 C2 *px 0.3355 -0.5701 0.6194 -1.1964 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 + OCC.NO. 0.99944 0.00062 + + 1 C2 2px 0.5141 -1.0767 + 2 C2 *px 0.6637 1.0860 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9877 1.9871 0.4794 0.4770 0.4784 + 2s 0.3985 0.3947 0.0000 0.0000 0.0000 + 2px 0.4213 0.4274 0.0000 0.0000 0.0000 + 2pz 0.5847 0.5721 0.0000 0.0000 0.0000 + 2py 0.6234 0.5944 0.0000 0.0000 0.0000 + *s 0.9135 0.9611 0.3062 0.3245 0.3190 + *px 0.5749 0.5746 0.0000 0.0000 0.0000 + *pz 0.4954 0.5001 0.0000 0.0000 0.0000 + *py 0.2653 0.3645 0.0000 0.0000 0.0000 + Total 6.2648 6.3760 0.7855 0.8015 0.7974 + + N-E -0.2648 -0.3760 0.2145 0.1985 0.2026 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -116.10246782 + + + Energies, machine-readable format: + ACPF State 1 Total energy: -116.10246782 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -23.00000000 + NUCLEAR: 23.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -18.25680390 + NUCLEAR: 23.00000000 + TOTAL: 4.74319610 + + PROPERTY :MLTPL 1 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 0.29514477 + NUCLEAR: -0.28182752 + TOTAL: 0.01331725 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -16.54466648 + NUCLEAR: 0.00000000 + TOTAL: -16.54466648 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -122.70338159 + NUCLEAR: 109.47823629 + TOTAL: -13.22514530 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -39.88559786 + NUCLEAR: 26.71131921 + TOTAL: -13.17427864 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 115.65877284 + NUCLEAR: 0.00000000 + TOTAL: 115.65877284 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -399.20780332 + NUCLEAR: 65.04042210 + TOTAL: -334.16738123 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -384.89892650 + NUCLEAR: 65.04042210 + TOTAL: -319.85850440 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.54903049 + NUCLEAR: 65.04042210 + TOTAL: -218.50860839 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.54903049 + NUCLEAR: 65.04042210 + TOTAL: -218.50860839 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -71.44789063 + NUCLEAR: 0.00000000 + TOTAL: -71.44789063 + +--- Stop Module: mrci at Fri Oct 7 14:35:51 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:35:51 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:35:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Allyl radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:35:42 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 22 + Number of electrons in active shells 1 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 11 + Number of active orbitals 1 + Number of secondary orbitals 25 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 6 4 1 0 + Active orbitals 0 0 0 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 9 3 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + File JOBOLD not found -- use JOBIPH. + The MO-coefficients are taken from the file JOBIPH + Title:Allyl radical + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 5 1 -115.79605949 0.00E+00 0.19E-01 1 3 3 -0.28E-01* 0.00 0.00 SX NO 0.00 + 2 1 5 1 -115.79695302 -0.89E-03* 0.24E-02 1 3 3 -0.48E-02* 0.00 0.00 SX NO 0.00 + 3 1 4 1 -115.79702775 -0.75E-04* 0.14E-02 1 3 3 -0.30E-02* 0.00 0.00 SX NO 0.00 + 4 1 4 1 -115.79703459 -0.68E-05* -0.17E-03 1 3 3 -0.43E-03* 0.00 0.00 SX NO 0.00 + 5 1 4 1 -115.79703525 -0.66E-06* 0.15E-03 1 3 3 -0.29E-03* 0.00 1.09 QN YES 0.00 + 6 1 4 1 -115.79703533 -0.75E-07* 0.48E-05 2 13 2 0.12E-04 0.00 0.99 QN YES 0.00 + 7 1 4 1 -115.79703533 -0.72E-09 0.10E-04 1 2 3 0.12E-04 0.00 1.04 QN YES 0.00 + Convergence after 7 iterations + 8 1 4 1 -115.79703533 -0.18E-09 0.10E-04 1 2 3 0.26E-05 0.00 1.04 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -115.797035 + conf/sym 4 Coeff Weight + 1 u 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 4: 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 22 + Number of electrons in active shells 1 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 11 + Number of active orbitals 1 + Number of secondary orbitals 25 + Spin quantum number 0.5 + State symmetry 4 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 6 4 1 0 + Active orbitals 0 0 0 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 12 9 3 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -115.79703533 + RASSCF energy for state 1 -115.79703533 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.663E-05 + Max non-diagonal density matrix element 0.102E-04 + Maximum BLB matrix element 0.263E-05 + (orbital pair 1, 2 in symmetry 3) + Norm of electronic gradient 0.347E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -115.79703533 + + + Molecular orbitals: + ------------------- + + All orbitals are eigenfunctions of the PT2 Fock matrix + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 + Energy -11.1810 -11.1712 -1.0649 -0.7580 -0.6548 -0.5083 + + 1 C1 1s -0.9869 0.0211 0.1703 -0.1193 0.0282 0.0026 + 2 C1 2s -0.0983 -0.0022 -0.1853 0.1238 -0.0335 -0.0072 + 3 C1 *s 0.0797 0.0269 -0.3835 0.4062 -0.0904 0.0001 + 4 C1 2pz 0.0009 0.0014 0.0567 0.1334 0.2383 0.2727 + 5 C1 *pz -0.0136 -0.0083 0.0277 0.0752 0.1662 0.2996 + 6 C2 1s 0.0216 0.9865 0.1655 0.1132 -0.0266 0.0253 + 7 C2 2s 0.0067 0.0952 -0.1841 -0.1137 0.0192 -0.0347 + 8 C2 *s -0.0369 -0.0649 -0.3351 -0.3961 0.1333 -0.0306 + 9 C2 2py -0.0018 0.0009 0.1099 -0.1507 0.3139 0.0545 + 10 C2 *py 0.0200 0.0038 -0.0008 -0.0598 0.1816 -0.0428 + 11 C2 2pz 0.0006 0.0001 -0.0454 0.1627 0.1475 -0.3065 + 12 C2 *pz -0.0027 -0.0022 -0.0127 0.0847 0.1138 -0.2880 + 13 H1C1 1s 0.0018 -0.0014 -0.0786 0.1675 0.1196 0.2110 + 14 H1C1 *s -0.0092 0.0021 -0.0081 0.0850 0.0900 0.1754 + 15 H1C2 1s 0.0022 -0.0017 -0.0801 -0.1845 -0.0583 0.2190 + 16 H1C2 *s 0.0023 0.0128 -0.0098 -0.1061 -0.0400 0.2109 + 17 H2C2 1s 0.0007 -0.0017 -0.0721 -0.1178 0.2358 -0.1214 + 18 H2C2 *s -0.0029 0.0141 0.0071 -0.0636 0.1779 -0.0777 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 + Energy -11.1715 -0.9092 -0.6009 -0.5370 + + 1 C1 2py -0.0024 0.1996 -0.2735 -0.2226 + 2 C1 *py 0.0183 0.0522 -0.1548 -0.1651 + 3 C2 1s 0.9869 -0.2136 -0.0093 0.0246 + 4 C2 2s 0.0971 0.2262 0.0016 -0.0316 + 5 C2 *s -0.0693 0.5825 0.0699 -0.0417 + 6 C2 2py -0.0009 -0.0001 0.1680 0.3808 + 7 C2 *py 0.0080 -0.0009 0.0983 0.2867 + 8 C2 2pz 0.0000 0.0322 -0.3622 0.1402 + 9 C2 *pz -0.0048 0.0123 -0.2594 0.1678 + 10 H1C2 1s -0.0015 0.1317 0.2503 -0.1149 + 11 H1C2 *s 0.0122 0.0323 0.1969 -0.0765 + 12 H2C2 1s -0.0014 0.1533 -0.0199 0.2697 + 13 H2C2 *s 0.0115 0.0486 -0.0099 0.2390 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy -0.4115 + + 1 C1 2px 0.3175 + 2 C1 *px 0.3544 + 3 C2 2px 0.3139 + 4 C2 *px 0.3455 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 + Energy -0.0993 + + 1 C2 2px 0.4869 + 2 C2 *px 0.6907 + + Von Neumann Entropy (Root 1) = 0.50000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9877 1.9871 0.4789 0.4761 0.4776 + 2s 0.3969 0.3929 0.0000 0.0000 0.0000 + 2px 0.3916 0.3981 0.0000 0.0000 0.0000 + 2pz 0.5862 0.5731 0.0000 0.0000 0.0000 + 2py 0.6254 0.5957 0.0000 0.0000 0.0000 + *s 0.9211 0.9721 0.2895 0.3099 0.3048 + *px 0.6029 0.6046 0.0000 0.0000 0.0000 + *pz 0.5097 0.5137 0.0000 0.0000 0.0000 + *py 0.2641 0.3672 0.0000 0.0000 0.0000 + Total 6.2858 6.4045 0.7685 0.7860 0.7823 + + N-E -0.2858 -0.4045 0.2315 0.2140 0.2177 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0306 Total= 0.0306 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0011 + XX= -22.6118 XY= 0.0000 XZ= 0.0000 YY= -17.5612 + YZ= 0.0000 ZZ= -17.5509 + In traceless form (Debye*Ang) + XX= -5.0557 XY= 0.0000 XZ= 0.0000 YY= 2.5201 + YZ= 0.0000 ZZ= 2.5356 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0000 0.2044 0.0000 0.0000 0.0000 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 + *s 0.0000 0.0000 0.0000 0.0000 0.0000 + *px 0.0000 0.2956 0.0000 0.0000 0.0000 + *pz 0.0000 0.0000 0.0000 0.0000 0.0000 + *py 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.0000 0.5000 0.0000 0.0000 0.0000 + + Total electronic spin= 1.000000 + + Canonical orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:35:52 2016 /rc=0 --- +*** +--- Start Module: motra at Fri Oct 7 14:35:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:35:54 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************** + * * + * Project: * + * ALLYL MOLECULE * + * * + ************************************************************************************************************************** + + + Header of the integral files: + Allyl radical + Integrals generated by seward 4.2.0 , Fri Oct 7 14:35:42 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 18 13 4 2 + Frozen orbitals: 2 1 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 16 12 4 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 18 18 18 18 16 16 16 16 9316 0.00 0.06 + 2 1 2 1 13 18 13 18 12 16 12 16 18528 0.01 0.01 + 2 2 1 1 13 13 18 18 12 12 16 16 10608 0.00 0.00 + 2 2 2 2 13 13 13 13 12 12 12 12 3081 0.01 0.00 + 3 1 3 1 4 18 4 18 4 16 4 16 2080 0.00 0.00 + 3 2 3 2 4 13 4 13 4 12 4 12 1176 0.00 0.00 + 3 3 1 1 4 4 18 18 4 4 16 16 1360 0.00 0.01 + 3 3 2 2 4 4 13 13 4 4 12 12 780 0.00 0.00 + 3 3 3 3 4 4 4 4 4 4 4 4 55 0.00 0.00 + 4 1 3 2 2 18 4 13 2 16 4 12 1536 0.00 0.00 + 4 1 4 1 2 18 2 18 2 16 2 16 528 0.00 0.00 + 4 2 3 1 2 13 4 18 2 12 4 16 1536 0.00 0.00 + 4 2 4 2 2 13 2 13 2 12 2 12 300 0.00 0.00 + 4 3 2 1 2 4 13 18 2 4 12 16 1536 0.00 0.00 + 4 3 4 3 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 4 1 1 2 2 18 18 2 2 16 16 408 0.00 0.00 + 4 4 2 2 2 2 13 13 2 2 12 12 234 0.00 0.00 + 4 4 3 3 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.02TOTAL I/O TIME(SEC) 0.08 + +--- Stop Module: motra at Fri Oct 7 14:35:54 2016 /rc=0 --- +*** +--- Start Module: guga at Fri Oct 7 14:35:54 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUGA with 2000 MB of memory + at 14:35:54 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input_GUGA: keyword SYMMETRY is obsolete and ignored! + + ************************************************************************************************************************ + * * + * Title: * + * Allyl molecule * + * * + ************************************************************************************************************************ + + + + ALL SINGLE AND DOUBLE REPLACEMENTS + + NUMBER OF ELECTRONS IN CI 17 + TOTAL SPIN QUANTUM NUMBER 0.50 + + + ORBITALS PER SYMMETRY + 1 2 3 4 + INACTIVE 4 3 1 0 + ACTIVE 0 0 0 1 + VALENCE 0 0 0 0 + CORE 0 0 0 0 + ONEOCC 0 0 0 0 + Number of vertices 94 79 + + + + INTERNAL CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 81 + NUMBER OF TRIPLET COUPLED DOUBLES 36 + NUMBER OF SINGLET COUPLED DOUBLES 44 + + + OCCUPATION OF REFERENCE STATES + + REF.STATE ORB: 1 + 1 1 + WAVE-FUNCTION SYMMETRY LABEL: 4 + + + INTERNAL CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 1 + NUMBER OF DOUBLET COUPLED SINGLES 81 + NUMBER OF TRIPLET COUPLED DOUBLES 36 + NUMBER OF SINGLET COUPLED DOUBLES 44 + + INTERNAL TRIPLET STATES PER SYMMETRY: 7 7 13 9 + INTERNAL SINGLET STATES PER SYMMETRY: 7 7 13 17 + + COEFFICIENTS FOR DIAG 1732 + TIME FOR DIAG 0 + + COEFFICIENTS FOR ABCI 306 + MAXIMUM NUMBER OF ELEMENTS 152 + TIME FOR ABCI 0 + + COEFFICIENTS FOR IJKL 6874 + TIME FOR IJKL 0 + + COEFFICIENTS FOR AIBJ 4548 + DIFFERENT TYPES 36 44 704 864 288 380 2142 + TIME FOR AIBJ 0 + + COEFFICIENTS FOR AIJK 10114 + TIME FOR AIJK 0 + + COEFFICIENTS FOR IJ 352 + + COEFFICIENTS FOR AI 315 + TIME FOR ONEEL 0 +--- Stop Module: guga at Fri Oct 7 14:35:54 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:35:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:35:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * Allyl molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + THIS IS AN S D C I CALCULATION + (But an ACPF correction will be computed) + USE THE DEFAULT ACPF G-VALUE GFAC= 0.117647058823529 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.5 + CORRELATED ELECTRONS 17 + WAVE FUNCTION SYMMETRY LABEL 4 + POINT GROUP ORDER 4 + + SYMMETRY LABEL: 1 2 3 4 + INACTIVE ORBITALS 4 3 1 0 8 + ACTIVE ORBITALS 0 0 0 1 1 + ADDED VALENCE ORB 0 0 0 0 0 + VIRTUAL ORBITALS 12 9 3 1 25 + + SUM:CORREL ORBITALS 16 12 4 2 34 + + FROZEN ORBITALS 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 + + SUM:ORBITALS IN CI 16 12 4 2 34 + + PRE-FROZEN ORBITALS 2 1 0 0 3 + PRE-DELETED ORBITALS 0 0 0 0 0 + SUM: TOTAL BASIS 18 13 4 2 37 + + 1 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 + Ref nr 1 1 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 1 333333331 + + REAL CONFIGURATIONS: + + REFERENCE 1 + OTHER VALENCE 0 + DOUBLET COUPLED SINGLES 399 + TRIPLET COUPLED DOUBLES 2976 + SINGLET COUPLED DOUBLES 4241 + TOTAL: 7617 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 608 + 9667 33312 8572 871 91 + 13 0 0 0 0 + 0 0 0 0 0 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 + ENERGY -115.79703533 + CSF NR 1 CASE 333333331 1.000000 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR SDCI CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -115.79703533 0.86D+00 1.000 0.0 0.0 + 2 2 -116.05382069 -.26D+00 0.15D+00 0.900 0.1 0.1 + 3 3 -116.06474484 -.11D-01 0.36D-01 0.894 0.1 0.2 + 4 4 -116.06538569 -.64D-03 0.83D-02 0.891 0.1 0.2 + 5 5 -116.06541711 -.31D-04 0.19D-02 0.890 0.1 0.3 + 6 6 -116.06541883 -.17D-05 0.45D-03 0.890 0.1 0.4 + 7 7 -116.06541892 -.93D-07 0.93D-04 0.890 0.1 0.5 + 8 8 -116.06541893 -.39D-08 0.20D-04 0.890 0.1 0.5 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -115.79703533 + EXTRA-REFERENCE WEIGHT: 0.10968079 + CI CORRELATION ENERGY: -0.26838360 + CI ENERGY: -116.06541893 + DAVIDSON CORRECTION: -0.03306289 + CORRECTED ENERGY: -116.09848182 + ACPF CORRECTION: -0.02875637 + CORRECTED ENERGY: -116.09417529 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 + PRE-FROZEN: 2 1 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 1 COEFFICIENT 0.943567 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 4 + ORBITALS 3 4 5 6 2 3 4 1 1 + OCCUPATION 2 2 2 2 2 2 2 2 1 + SPIN-COUPLING 3 3 3 3 3 3 3 3 1 + + + CONFIGURATION 394 COEFFICIENT 0.129427 DOUBLET + SYMMETRY 3 1 1 1 1 2 2 2 3 4 + ORBITALS 2 3 4 5 6 2 3 4 1 1 + OCCUPATION 1 2 2 2 2 2 2 2 1 1 + SPIN-COUPLING 1 3 3 3 3 3 3 3 1 2 + + + CONFIGURATION 7706 COEFFICIENT -0.080742 SINGLET + SYMMETRY 3 1 1 1 1 2 2 2 3 4 + ORBITALS 2 3 4 5 6 2 3 4 1 1 + OCCUPATION 2 2 2 2 2 2 2 2 0 1 + SPIN-COUPLING 3 3 3 3 3 3 3 3 0 1 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 2.00000 1.98717 1.98202 1.98029 1.97677 0.01822 0.01562 0.01499 0.01284 + + 1 C1 1s -0.9869 0.0211 0.1626 -0.0913 0.0940 0.0204 0.1620 -0.0830 -0.0942 -0.0034 + 2 C1 2s -0.0983 -0.0022 -0.1783 0.0961 -0.1033 -0.0280 -0.3653 0.2671 0.2617 -0.0327 + 3 C1 *s 0.0797 0.0269 -0.3551 0.3009 -0.3024 -0.0389 -1.2652 0.3872 0.6051 0.1884 + 4 C1 2pz 0.0009 0.0014 0.0272 0.2055 0.0953 0.3202 0.3188 0.3612 0.2957 -0.6402 + 5 C1 *pz -0.0136 -0.0083 -0.0007 0.1153 0.0619 0.2962 0.4915 0.1567 0.0251 -0.3224 + 6 C2 1s 0.0216 0.9865 0.1682 0.0759 -0.0769 0.0388 -0.1724 0.0624 -0.0886 -0.0091 + 7 C2 2s 0.0067 0.0952 -0.1873 -0.0808 0.0748 -0.0509 0.4457 -0.1952 0.3064 0.0772 + 8 C2 *s -0.0369 -0.0649 -0.3481 -0.2488 0.2999 -0.0662 1.1842 -0.3159 0.3554 -0.1089 + 9 C2 2py -0.0018 0.0009 0.0830 0.0243 0.3404 0.1155 -0.3083 0.1156 0.4981 0.6507 + 10 C2 *py 0.0200 0.0038 -0.0051 0.0457 0.1862 0.0041 -0.4438 0.0807 0.2697 0.3861 + 11 C2 2pz 0.0006 0.0001 -0.0174 0.2506 0.0818 -0.2771 0.3564 0.5192 -0.4062 0.4076 + 12 C2 *pz -0.0027 -0.0022 0.0094 0.1592 0.0882 -0.2397 0.2461 0.2454 -0.1720 0.0913 + 13 H1C1 1s 0.0018 -0.0014 -0.0949 0.1815 -0.0219 0.2261 0.0394 -0.4736 -0.2851 0.2544 + 14 H1C1 *s -0.0092 0.0021 -0.0270 0.1029 0.0038 0.2072 -0.0314 -0.4452 -0.3725 0.4396 + 15 H1C2 1s 0.0022 -0.0017 -0.1040 -0.2084 0.0131 0.1947 -0.0490 0.4553 -0.3342 0.0648 + 16 H1C2 *s 0.0023 0.0128 -0.0344 -0.1398 -0.0088 0.2138 -0.0729 0.5344 -0.4902 0.2284 + 17 H2C2 1s 0.0007 -0.0017 -0.0773 0.0347 0.2726 -0.0891 -0.3493 -0.1378 -0.3361 -0.3767 + 18 H2C2 *s -0.0029 0.0141 -0.0005 0.0448 0.1997 -0.0567 -0.3026 -0.1507 -0.3489 -0.5465 + + ORBITAL 11 12 13 14 15 16 17 18 + OCC.NO. 0.00482 0.00348 0.00314 0.00189 0.00108 0.00065 0.00047 0.00035 + + 1 C1 1s -0.0110 -0.0157 0.0057 -0.0151 -0.0640 0.0010 -0.0589 0.0084 + 2 C1 2s 0.2111 0.8657 0.0437 0.0281 -1.3627 -0.3664 -0.9259 -0.1990 + 3 C1 *s 0.0710 0.0863 -1.1939 0.3135 4.8276 0.6367 3.3632 0.0989 + 4 C1 2pz -0.5052 -0.0001 -0.0670 -0.1140 0.2576 -0.3128 -0.0072 -0.6962 + 5 C1 *pz 0.5868 -0.3528 0.4915 0.4122 -1.8613 0.8453 -1.1519 4.3909 + 6 C2 1s -0.0026 -0.0122 -0.0001 0.0066 0.0444 -0.0174 0.0564 -0.0106 + 7 C2 2s 0.1792 0.7697 0.3865 0.6549 0.2056 -0.6354 1.2516 0.0629 + 8 C2 *s 0.0670 -0.8833 0.1124 -0.8546 -2.1569 1.5778 -4.4596 1.6388 + 9 C2 2py -0.3948 -0.3518 0.3962 -0.1328 -0.1430 -0.2623 0.1890 0.0892 + 10 C2 *py 0.5755 0.7236 -1.3195 0.1155 2.3286 0.6226 0.7956 -2.3266 + 11 C2 2pz -0.3357 0.3074 -0.1968 0.0042 0.2605 -0.3620 -0.3295 0.4884 + 12 C2 *pz 0.4425 -0.5063 0.5509 -0.3971 -0.9324 0.9002 0.9317 -2.7683 + 13 H1C1 1s -0.3421 0.5273 0.1037 -0.9156 -0.1633 0.4206 0.2844 -0.2893 + 14 H1C1 *s -0.0279 -0.1469 -0.2403 0.8118 0.3845 -1.4166 -0.5896 -2.6071 + 15 H1C2 1s 0.4529 0.0893 0.7754 -0.4831 0.5768 -0.2654 -0.0702 -0.3384 + 16 H1C2 *s -0.1190 -0.1377 -0.3395 0.6000 -0.9837 0.6549 1.8531 -1.5814 + 17 H2C2 1s -0.4300 0.2367 0.5572 0.7281 0.1707 0.5030 -0.2240 0.1746 + 18 H2C2 *s -0.0042 -0.1789 0.0084 -0.5802 -0.6677 -1.8626 0.7183 1.7820 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.98412 1.97904 1.97590 0.01678 0.01463 0.01290 0.00419 0.00315 0.00198 + + 1 C1 2py -0.0024 0.1448 -0.0860 -0.3693 -0.6232 -0.0601 0.5468 -0.6562 -0.1057 0.2014 + 2 C1 *py 0.0183 0.0208 -0.0422 -0.2177 -0.7272 -0.1544 0.5257 1.1781 0.7221 0.1382 + 3 C2 1s 0.9869 -0.2064 -0.0332 0.0503 -0.1779 0.0789 -0.0018 0.0105 -0.0003 0.0111 + 4 C2 2s 0.0971 0.2217 0.0327 -0.0627 0.4590 -0.2622 0.0816 -0.3232 -0.4567 1.0736 + 5 C2 *s -0.0693 0.5561 0.1214 -0.1036 1.2800 -0.3257 -0.2807 -0.5698 -0.0415 -1.4607 + 6 C2 2py -0.0009 0.0726 -0.0828 0.4046 -0.2651 -0.7437 0.2941 0.1694 -0.3924 -0.4297 + 7 C2 *py 0.0080 0.0500 -0.0799 0.2794 -0.4313 -0.3135 0.3442 -0.0754 1.2138 1.2512 + 8 C2 2pz 0.0000 0.0361 -0.3783 -0.0997 -0.1176 -0.3055 -0.8190 -0.4855 0.1679 0.0215 + 9 C2 *pz -0.0048 0.0247 -0.2894 -0.0292 0.1686 -0.1195 -0.4748 0.5737 -0.6323 0.1530 + 10 H1C2 1s -0.0015 0.1243 0.2781 0.0273 -0.4520 0.0126 -0.4395 0.4194 -0.5181 0.8515 + 11 H1C2 *s 0.0122 0.0330 0.2164 0.0409 -0.4111 -0.0222 -0.6184 -0.0376 -0.0124 -0.5969 + 12 H2C2 1s -0.0014 0.1946 -0.1632 0.1816 -0.1101 0.5741 0.0079 -0.2677 -0.8247 -0.4872 + 13 H2C2 *s 0.0115 0.0928 -0.1523 0.1905 -0.1123 0.7347 0.0801 0.1448 0.2905 0.2777 + + ORBITAL 11 12 13 + OCC.NO. 0.00120 0.00053 0.00050 + + 1 C1 2py -0.4783 0.1171 -0.2318 + 2 C1 *py 3.9474 -0.6662 2.3930 + 3 C2 1s 0.0488 0.0194 0.0219 + 4 C2 2s 0.8314 1.0584 0.3727 + 5 C2 *s -4.0224 -2.3139 -2.7807 + 6 C2 2py -0.2842 0.1854 0.5963 + 7 C2 *py 2.1413 -0.8844 -1.2703 + 8 C2 2pz 0.0867 -0.3277 0.5785 + 9 C2 *pz -1.9910 1.4600 -3.3145 + 10 H1C2 1s -0.2539 -0.4984 -0.0577 + 11 H1C2 *s -0.1717 2.5009 -1.5887 + 12 H2C2 1s 0.7497 -0.2252 -0.0020 + 13 H2C2 *s -0.7736 0.9715 2.5921 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 + OCC.NO. 1.94658 0.04827 0.00442 0.00158 + + 1 C1 2px 0.3303 0.5297 -0.7148 -0.7378 + 2 C1 *px 0.3443 0.5091 0.4695 1.4133 + 3 C2 2px 0.3266 -0.5497 -0.8025 0.5885 + 4 C2 *px 0.3374 -0.4695 0.6181 -1.2394 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 + OCC.NO. 0.99654 0.00390 + + 1 C2 2px 0.5082 -1.0795 + 2 C2 *px 0.6696 1.0824 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9878 1.9871 0.4806 0.4779 0.4794 + 2s 0.4056 0.4017 0.0000 0.0000 0.0000 + 2px 0.4183 0.4240 0.0000 0.0000 0.0000 + 2pz 0.5927 0.5801 0.0000 0.0000 0.0000 + 2py 0.6272 0.6000 0.0000 0.0000 0.0000 + *s 0.9028 0.9485 0.3129 0.3300 0.3241 + *px 0.5750 0.5800 0.0000 0.0000 0.0000 + *pz 0.4770 0.4850 0.0000 0.0000 0.0000 + *py 0.2635 0.3606 0.0000 0.0000 0.0000 + Total 6.2499 6.3669 0.7935 0.8079 0.8036 + + N-E -0.2499 -0.3669 0.2065 0.1921 0.1964 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -116.06541893 + DAVIDSON CORRECTION: -0.03306289 + ACPF CORRECTION: -0.02875637 + + + Energies, machine-readable format: + CI State 1 Total energy: -116.06541893 QDav: -0.03306289 QACPF: -0.02875637 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -23.00000000 + NUCLEAR: 23.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -18.61064768 + NUCLEAR: 23.00000000 + TOTAL: 4.38935232 + + PROPERTY :MLTPL 1 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 0.29894408 + NUCLEAR: -0.28182752 + TOTAL: 0.01711655 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -16.55617248 + NUCLEAR: 0.00000000 + TOTAL: -16.55617248 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -122.70437152 + NUCLEAR: 109.47823629 + TOTAL: -13.22613523 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -39.89220949 + NUCLEAR: 26.71131921 + TOTAL: -13.18089028 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 115.86608956 + NUCLEAR: 0.00000000 + TOTAL: 115.86608956 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -399.36846604 + NUCLEAR: 65.04042210 + TOTAL: -334.32804394 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -386.26056496 + NUCLEAR: 65.04042210 + TOTAL: -321.22014286 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.50237648 + NUCLEAR: 65.04042210 + TOTAL: -218.46195439 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.50237648 + NUCLEAR: 65.04042210 + TOTAL: -218.46195439 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -71.52074189 + NUCLEAR: 0.00000000 + TOTAL: -71.52074189 + +--- Stop Module: mrci at Fri Oct 7 14:35:55 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:35:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 2000 MB of memory + at 14:35:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * Allyl molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.44292 + 2 C2 0.00000 1.22793 -0.20488 + 3 H1C1 0.00000 0.00000 1.51837 + 4 H1C2 0.00000 1.29024 -1.27630 + 5 H2C2 0.00000 2.14869 0.34311 + 6 C2 0.00000 -1.22793 -0.20488 + 7 H1C2 0.00000 -1.29024 -1.27630 + 8 H2C2 0.00000 -2.14869 0.34311 + -------------------------------------------- + Nuclear repulsion energy = 65.040422 + + + THIS IS AN A C P F CALCULATION + USE THE DEFAULT ACPF G-VALUE GFAC= 0.117647058823529 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS ******** + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 0.5 + CORRELATED ELECTRONS 17 + WAVE FUNCTION SYMMETRY LABEL 4 + POINT GROUP ORDER 4 + + SYMMETRY LABEL: 1 2 3 4 + INACTIVE ORBITALS 4 3 1 0 8 + ACTIVE ORBITALS 0 0 0 1 1 + ADDED VALENCE ORB 0 0 0 0 0 + VIRTUAL ORBITALS 12 9 3 1 25 + + SUM:CORREL ORBITALS 16 12 4 2 34 + + FROZEN ORBITALS 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 + + SUM:ORBITALS IN CI 16 12 4 2 34 + + PRE-FROZEN ORBITALS 2 1 0 0 3 + PRE-DELETED ORBITALS 0 0 0 0 0 + SUM: TOTAL BASIS 18 13 4 2 37 + + 1 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 + Ref nr 1 1 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 1 333333331 + + REAL CONFIGURATIONS: + + REFERENCE 1 + OTHER VALENCE 0 + DOUBLET COUPLED SINGLES 399 + TRIPLET COUPLED DOUBLES 2976 + SINGLET COUPLED DOUBLES 4241 + TOTAL: 7617 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 608 + 9667 33312 8572 871 91 + 13 0 0 0 0 + 0 0 0 0 0 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 + ENERGY -115.79703533 + CSF NR 1 CASE 333333331 1.000000 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR ACPF CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -115.79703533 0.25D+01 1.000 0.0 0.0 + 2 2 -116.07968360 -.28D+00 0.55D+00 0.983 0.1 0.1 + 3 3 -116.09831142 -.19D-01 0.15D+00 0.981 0.1 0.2 + 4 4 -116.10008887 -.18D-02 0.49D-01 0.979 0.1 0.2 + 5 5 -116.10025001 -.16D-03 0.14D-01 0.979 0.1 0.3 + 6 6 -116.10026335 -.13D-04 0.38D-02 0.978 0.1 0.4 + 7 7 -116.10026423 -.88D-06 0.94D-03 0.978 0.1 0.4 + 8 8 -116.10026429 -.53D-07 0.25D-03 0.978 0.1 0.5 + 9 9 -116.10026429 -.41D-08 0.66D-04 0.978 0.1 0.6 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -115.79703533 + EXTRA-REFERENCE WEIGHT: 0.02152334 + ACPF CORRELATION ENERGY: -0.30322896 + ACPF ENERGY: -116.10026429 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 + PRE-FROZEN: 2 1 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 1 COEFFICIENT 0.989180 REFERENCE + SYMMETRY 1 1 1 1 2 2 2 3 4 + ORBITALS 3 4 5 6 2 3 4 1 1 + OCCUPATION 2 2 2 2 2 2 2 2 1 + SPIN-COUPLING 3 3 3 3 3 3 3 3 1 + + + CONFIGURATION 394 COEFFICIENT 0.074067 DOUBLET + SYMMETRY 3 1 1 1 1 2 2 2 3 4 + ORBITALS 2 3 4 5 6 2 3 4 1 1 + OCCUPATION 1 2 2 2 2 2 2 2 1 1 + SPIN-COUPLING 1 3 3 3 3 3 3 3 1 2 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 2.00000 1.99793 1.99710 1.99681 1.99621 0.00297 0.00264 0.00249 0.00206 + + 1 C1 1s -0.9869 0.0211 0.1674 -0.0830 0.0948 0.0114 0.1465 0.0903 0.1140 -0.0137 + 2 C1 2s -0.0983 -0.0022 -0.1828 0.0855 -0.1029 -0.0176 -0.3052 -0.2599 -0.2864 -0.0046 + 3 C1 *s 0.0797 0.0269 -0.3726 0.2798 -0.3127 -0.0146 -1.2409 -0.5047 -0.8338 0.2831 + 4 C1 2pz 0.0009 0.0014 0.0346 0.2199 0.1074 0.3035 0.3124 -0.3396 -0.2311 -0.6626 + 5 C1 *pz -0.0136 -0.0083 0.0050 0.1279 0.0800 0.3020 0.5008 -0.1567 0.0163 -0.4308 + 6 C2 1s 0.0216 0.9865 0.1651 0.0732 -0.0848 0.0411 -0.1823 -0.0673 0.0663 0.0049 + 7 C2 2s 0.0067 0.0952 -0.1837 -0.0778 0.0808 -0.0524 0.4428 0.1890 -0.2212 0.0323 + 8 C2 *s -0.0369 -0.0649 -0.3372 -0.2372 0.3273 -0.0733 1.3211 0.4029 -0.2626 -0.2068 + 9 C2 2py -0.0018 0.0009 0.0980 0.0503 0.3429 0.0820 -0.1857 -0.1304 -0.5216 0.6457 + 10 C2 *py 0.0200 0.0038 0.0000 0.0583 0.1832 -0.0218 -0.3970 -0.1194 -0.3691 0.4887 + 11 C2 2pz 0.0006 0.0001 -0.0226 0.2463 0.0399 -0.2872 0.3356 -0.4844 0.4450 0.3741 + 12 C2 *pz -0.0027 -0.0022 0.0071 0.1591 0.0559 -0.2610 0.2639 -0.2803 0.2528 0.1198 + 13 H1C1 1s 0.0018 -0.0014 -0.0934 0.1858 -0.0098 0.2234 0.0097 0.4631 0.2711 0.2527 + 14 H1C1 *s -0.0092 0.0021 -0.0227 0.1068 0.0165 0.1955 -0.0655 0.5016 0.3948 0.5032 + 15 H1C2 1s 0.0022 -0.0017 -0.0976 -0.2028 0.0479 0.1977 -0.0741 -0.4409 0.3262 0.0725 + 16 H1C2 *s 0.0023 0.0128 -0.0278 -0.1317 0.0200 0.2094 -0.1126 -0.5938 0.5383 0.2658 + 17 H2C2 1s 0.0007 -0.0017 -0.0687 0.0498 0.2639 -0.1120 -0.4094 0.1264 0.2793 -0.3381 + 18 H2C2 *s -0.0029 0.0141 0.0071 0.0564 0.1882 -0.0701 -0.4373 0.1693 0.3432 -0.5847 + + ORBITAL 11 12 13 14 15 16 17 18 + OCC.NO. 0.00072 0.00052 0.00048 0.00028 0.00016 0.00011 0.00008 0.00005 + + 1 C1 1s -0.0101 -0.0156 0.0028 -0.0156 0.0581 0.0045 -0.0575 0.0130 + 2 C1 2s 0.1845 0.8044 0.2024 0.0631 1.3624 -0.3447 -0.9965 -0.1531 + 3 C1 *s 0.1091 0.3785 -1.2452 0.2622 -4.6599 0.5122 3.5193 -0.0919 + 4 C1 2pz -0.4949 0.0114 -0.0834 -0.0923 -0.2468 -0.3140 -0.0341 -0.7251 + 5 C1 *pz 0.5577 -0.4520 0.4805 0.3233 1.7153 0.7916 -1.0338 4.4808 + 6 C2 1s -0.0022 -0.0121 -0.0022 0.0052 -0.0428 -0.0155 0.0516 -0.0139 + 7 C2 2s 0.1619 0.6967 0.4718 0.6786 -0.1372 -0.6691 1.2703 0.0139 + 8 C2 *s 0.0643 -0.9092 0.0592 -0.8956 1.9173 1.6178 -4.4150 1.8540 + 9 C2 2py -0.4044 -0.4257 0.3464 -0.1395 0.1500 -0.2766 0.1936 0.0785 + 10 C2 *py 0.5982 0.9745 -1.2290 0.1493 -2.2165 0.6109 0.7856 -2.3663 + 11 C2 2pz -0.3411 0.3368 -0.1554 -0.0192 -0.2792 -0.3905 -0.3156 0.5015 + 12 C2 *pz 0.4443 -0.5837 0.4755 -0.3176 0.9696 0.9620 0.7997 -2.7714 + 13 H1C1 1s -0.3496 0.5187 0.1927 -0.8972 0.1867 0.4364 0.2827 -0.3066 + 14 H1C1 *s -0.0104 -0.1315 -0.2872 0.8539 -0.3562 -1.3490 -0.6855 -2.5812 + 15 H1C2 1s 0.4497 0.0013 0.7841 -0.4706 -0.5804 -0.2718 -0.0720 -0.3607 + 16 H1C2 *s -0.1237 -0.1152 -0.3745 0.6393 1.0477 0.6811 1.7352 -1.5973 + 17 H2C2 1s -0.4353 0.1425 0.5679 0.7352 -0.2093 0.5120 -0.2135 0.1998 + 18 H2C2 *s -0.0044 -0.1983 -0.0036 -0.6196 0.6958 -1.8688 0.7303 1.7026 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.99742 1.99659 1.99621 0.00278 0.00243 0.00205 0.00063 0.00048 0.00029 + + 1 C1 2py -0.0024 0.1650 -0.1302 -0.3468 -0.5423 -0.0799 0.6118 -0.6542 -0.1297 0.2020 + 2 C1 *py 0.0183 0.0300 -0.0649 -0.2158 -0.7102 -0.1745 0.6745 1.1742 0.8188 0.1310 + 3 C2 1s 0.9869 -0.2078 -0.0326 0.0448 -0.1837 0.0663 0.0162 0.0092 0.0002 0.0095 + 4 C2 2s 0.0971 0.2214 0.0302 -0.0562 0.4428 -0.2048 0.0283 -0.2925 -0.4144 1.0845 + 5 C2 *s -0.0693 0.5640 0.1203 -0.0870 1.3962 -0.3098 -0.4283 -0.6069 -0.1686 -1.4558 + 6 C2 2py -0.0009 0.0546 -0.0242 0.4133 -0.1714 -0.7258 0.3412 0.1760 -0.4104 -0.4099 + 7 C2 *py 0.0080 0.0390 -0.0414 0.2935 -0.3903 -0.3970 0.4375 -0.0902 1.2681 1.1928 + 8 C2 2pz 0.0000 0.0504 -0.3852 -0.0461 -0.1747 -0.3374 -0.7710 -0.4941 0.1726 0.0395 + 9 C2 *pz -0.0048 0.0342 -0.2977 0.0195 0.1143 -0.1707 -0.5736 0.5807 -0.6723 0.1091 + 10 H1C2 1s -0.0015 0.1154 0.2828 -0.0042 -0.4852 -0.0348 -0.3802 0.4209 -0.5000 0.8628 + 11 H1C2 *s 0.0122 0.0238 0.2167 0.0157 -0.5330 -0.0906 -0.6381 -0.0321 -0.0317 -0.6374 + 12 H2C2 1s -0.0014 0.1897 -0.1307 0.2096 -0.1481 0.5536 0.0008 -0.2658 -0.8214 -0.4738 + 13 H2C2 *s 0.0115 0.0848 -0.1185 0.2072 -0.1734 0.8183 0.0767 0.1595 0.2981 0.3088 + + ORBITAL 11 12 13 + OCC.NO. 0.00018 0.00009 0.00008 + + 1 C1 2py -0.4811 0.1024 -0.2594 + 2 C1 *py 3.8575 -0.4604 2.5217 + 3 C2 1s 0.0462 0.0156 0.0193 + 4 C2 2s 0.8547 1.1090 0.2657 + 5 C2 *s -3.9726 -2.5277 -2.5745 + 6 C2 2py -0.3025 0.2588 0.5925 + 7 C2 *py 2.1272 -1.0204 -1.1488 + 8 C2 2pz 0.0658 -0.2762 0.6310 + 9 C2 *pz -1.8909 1.1152 -3.4793 + 10 H1C2 1s -0.2488 -0.5182 -0.0186 + 11 H1C2 *s -0.1230 2.2990 -1.8196 + 12 H2C2 1s 0.7660 -0.2401 0.0383 + 13 H2C2 *s -0.8151 1.2261 2.4339 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 + OCC.NO. 1.98703 0.01217 0.00065 0.00028 + + 1 C1 2px 0.3246 0.4994 -0.6824 -0.7902 + 2 C1 *px 0.3492 0.5776 0.4264 1.3993 + 3 C2 2px 0.3209 -0.5053 -0.8337 0.5880 + 4 C2 *px 0.3406 -0.5450 0.6501 -1.1903 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 + OCC.NO. 0.99946 0.00060 + + 1 C2 2px 0.4975 -1.0844 + 2 C2 *px 0.6802 1.0757 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H1C1 H1C2 H2C2 + 1s 1.9877 1.9871 0.4794 0.4767 0.4782 + 2s 0.4001 0.3961 0.0000 0.0000 0.0000 + 2px 0.4040 0.4102 0.0000 0.0000 0.0000 + 2pz 0.5884 0.5755 0.0000 0.0000 0.0000 + 2py 0.6260 0.5971 0.0000 0.0000 0.0000 + *s 0.9133 0.9616 0.3020 0.3207 0.3151 + *px 0.5905 0.5926 0.0000 0.0000 0.0000 + *pz 0.4945 0.5002 0.0000 0.0000 0.0000 + *py 0.2637 0.3640 0.0000 0.0000 0.0000 + Total 6.2683 6.3844 0.7814 0.7974 0.7933 + + N-E -0.2683 -0.3844 0.2186 0.2026 0.2067 + + Total electronic charge= 23.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -116.10026429 + + + Energies, machine-readable format: + ACPF State 1 Total energy: -116.10026429 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -23.00000000 + NUCLEAR: 23.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -18.18052304 + NUCLEAR: 23.00000000 + TOTAL: 4.81947696 + + PROPERTY :MLTPL 1 COMPONENT: 3 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 0.29561347 + NUCLEAR: -0.28182752 + TOTAL: 0.01378595 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -16.68401732 + NUCLEAR: 0.00000000 + TOTAL: -16.68401732 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -122.59845943 + NUCLEAR: 109.47823629 + TOTAL: -13.12022314 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00216543 + ROOT: 1 + ELECTRONIC: -39.81557132 + NUCLEAR: 26.71131921 + TOTAL: -13.10425211 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 115.58097912 + NUCLEAR: 0.00000000 + TOTAL: 115.58097912 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -399.09611262 + NUCLEAR: 65.04042210 + TOTAL: -334.05569053 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -384.55452824 + NUCLEAR: 65.04042210 + TOTAL: -319.51410614 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.51513350 + NUCLEAR: 65.04042210 + TOTAL: -218.47471141 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -283.51513350 + NUCLEAR: 65.04042210 + TOTAL: -218.47471141 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -71.43219560 + NUCLEAR: 0.00000000 + TOTAL: -71.43219560 + +--- Stop Module: mrci at Fri Oct 7 14:35:57 2016 /rc=0 --- +*** +--- Start Module: ccsdt at Fri Oct 7 14:35:57 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CCSD(T) with 2000 MB of memory + at 14:35:57 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + ROHF open shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 2 1 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 22 + Number of electrons in active shells 1 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 11 + Number of active orbitals 1 + Number of secondary orbitals 25 + Spin quantum number 0.5 + State symmetry 4 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a high spin open shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 6 4 1 0 + Active orbitals 0 0 0 1 + Secondary orbitals 12 9 3 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 18 13 4 2 + + + SCF energy: -115.79703533 + ----------- + + Required WRK size-sum : 55522 + + **************************************************************************************************************** + * Allyl molecule * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 2 + State symmetry 4 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 16 12 4 2 + No. of occupied orbitals with alpha spin 4 3 1 1 + No. of occupied orbitals with beta spin 4 3 1 0 + No. of virtual orbitals with alpha spin 12 9 3 1 + No. of virtual orbitals with beta spin 12 9 3 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : YES + FIRST ITERATION OF EXT. : 7 + EXTRAPOLATION CYCLE : 4 + + SPIN ADAPTATION : NONE + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .30000D+00 + DENOMINATOR SHIFT FOR VIRT. : .30000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 113270 + Max Size 262143980 + Final Work space requirements : 128502 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -115.97823439 -0.18119906 -0.18119906 + 2 -116.04286140 -0.24582607 -0.06462701 + 3 -116.06889552 -0.27186020 -0.02603412 + 4 -116.08074514 -0.28370982 -0.01184962 + 5 -116.08678957 -0.28975425 -0.00604443 + 6 -116.09018809 -0.29315276 -0.00339851 + 7 -116.09689489 -0.29985956 -0.00670680 + 8 -116.09690723 -0.29987191 -0.00001234 + 9 -116.09694834 -0.29991301 -0.00004110 + 10 -116.09697748 -0.29994216 -0.00002915 + 11 -116.09696306 -0.29992773 0.00001443 + 12 -116.09695778 -0.29992245 0.00000528 + 13 -116.09694684 -0.29991151 0.00001094 + 14 -116.09694452 -0.29990919 0.00000232 + 15 -116.09694349 -0.29990816 0.00000103 + 16 -116.09694299 -0.29990766 0.00000051 + 17 -116.09694307 -0.29990774 -0.00000008 + Convergence after 18 Iterations + + + Total energy (diff) : -116.09694307 -0.00000008 + Correlation energy : -0.2999077418697 + Reference energy : -115.7970353288572 + E1aa contribution : -0.00517910 + E1bb contribution : -0.00461401 + E2aaaa contribution : -0.02631764 + E2bbbb contribution : -0.02170372 + E2abab contribution : -0.24209328 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 3 0 3 0 1 0 1 0 -0.0862569315 + 3 0 3 0 2 0 1 0 -0.0363520579 + 4 0 4 0 1 0 1 0 -0.0254619751 + 2 0 2 0 1 0 1 0 0.0122527018 + 2 0 2 0 5 0 1 0 0.0086085553 + Euclidian norm is : 0.1029401766 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 3 0 3 0 1 0 1 0 0.0883717907 + 3 0 3 0 3 0 1 0 -0.0215777283 + 2 0 2 0 1 0 1 0 -0.0175468878 + 2 0 2 0 2 0 3 0 0.0146642912 + 3 0 3 0 2 0 1 0 -0.0131951636 + Euclidian norm is : 0.1011186356 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 3 2 3 2 1 3 1 2 0.0134378836 + 3 1 4 2 1 5 1 3 -0.0125396590 + 3 1 4 2 1 4 1 3 0.0120005855 + 3 2 4 1 1 3 1 4 0.0113196464 + 3 1 3 1 1 4 1 3 0.0112389909 + Euclidian norm is : 0.0954936494 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 4 2 3 1 1 3 1 4 -0.0147004761 + 4 1 3 2 1 5 1 3 0.0141139378 + 3 2 3 2 1 3 1 2 0.0126344122 + 4 1 3 2 1 4 1 3 -0.0119120705 + 4 1 3 2 1 3 1 2 0.0117615933 + Euclidian norm is : 0.0867347101 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 3 4 4 3 1 1 1 1 0.1491485637 + 3 3 3 3 1 1 1 1 -0.1107446406 + 3 3 3 3 1 3 1 1 0.0270103912 + 2 4 4 2 1 1 1 1 -0.0266518164 + 1 1 1 1 2 2 4 4 -0.0250055734 + Euclidian norm is : 0.3669655536 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + NORB 16 12 4 2 + NOA 4 3 1 1 + NOB 4 3 1 0 + NVA 12 9 3 1 + NVB 12 9 3 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 2 + OVERALL SYMMETRY STATE : 4 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : NONE + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 79401 + Allocation of work space : Done + CCSD = -116.0969430707269 + T3 corr. = -0.0087117871352 + CCSD + T3= -116.1056548578621 + T3 energy decomposition into spin parts + Eaaa = -1.518724062738719E-004 + Eaab = -4.289847352942593E-003 + Eabb = -4.106084963806737E-003 + Ebbb = -1.639824121946367E-004 + + + Happy Landing! + +--- Stop Module: ccsdt at Fri Oct 7 14:36:00 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:36:01 2016 /rc=0 --- +--- Module auto spent 20 seconds diff --git a/test/examples/test037.input.out b/test/examples/test037.input.out new file mode 100644 index 0000000000000000000000000000000000000000..b66d27a76ca8ae9543b5bdfff875e6abfc39c0c3 --- /dev/null +++ b/test/examples/test037.input.out @@ -0,0 +1,144 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test037.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test037.input.5486 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:36:01 2016 + +++ --------- Input file --------- + + > export MOLCAS_REDUCE_PRT=NO + &GATEWAY + Coord + $MOLCAS/Test/input/$Project.xyz + Basis + 6-31G + >>> COPY $Project.RunFile $Project.Singlet.RunFile + >>> COPY $Project.RunFile $Project.Triplet.RunFile + >>> RM $Project.RunFile + >>> Do While + >>> export SubProject=.Triplet + &SEWARD + &SCF + UHF + ZSPIN + 2 + Charge + -1 + &ALASKA + >>> export SubProject=.Singlet + &SEWARD + &SCF + Charge + -1 + &ALASKA + >>> export SubProject=.Triplet + >>> LINK $Project.Singlet.RunFile RUNFILE2 + &SLAPAF + Constraints + a + EDiff + Value + a + 0.0 + End of Constraints + Iterations + 50 + >>> EndDo + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 14:36:02 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:36:02 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### + File /home/g4rosendo/molcas//aplic/molcas/7.8_intel_10.1_mkl_10.1//Test/input/t + est037.input.xyz + ### is not found ### + ### ### + ### ### + ############################################################################### + ############################################################################### +--- Stop Module: gateway at Fri Oct 7 14:36:02 2016 /rc= _INPUT_ERROR_ --- + + User input error + + ................................................................................................... + ................................................................................................... + .....Sorry to interrupt the festivities, Dave, but I think we've got a problem..................... + .....It can only be attributable to human error.................................................... + ................................................................................................... + +Non-zero return code - check program input/output +--- Stop Module: auto at Fri Oct 7 14:36:02 2016 /rc= _INPUT_ERROR_ --- diff --git a/test/examples/test038.input.out b/test/examples/test038.input.out new file mode 100644 index 0000000000000000000000000000000000000000..656107af4b3e977947abe5d71b34c52d8cdc0a28 --- /dev/null +++ b/test/examples/test038.input.out @@ -0,0 +1,3845 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test038.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test038.input.23315 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:36:03 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + water + Symmetry + x xy + Basis set + H.ano-s...2s1p. + H 0.0000000000 1.4499030287 1.0033239388 + End of basis + Basis set + O.ano-s...3s3p2d. + O 0.0000000000 0.0000000000 -0.1264370914 + End of basis + Basis set + O..... / inline + 0.0 2 + 2 2 + 0.02 0.01 + 1.0 0.0 + 0.0 1.0 + 2 2 + 0.01 0.005 + 1.0 0.0 + 0.0 1.0 + 2 2 + 0.08 0.04 + 1.0 0.0 + 0.0 1.0 + OX 0.0000000000 0.0000000000 -0.1264370914 + End of Basis + &SCF &END + Title + water + Occupied + 3 0 2 0 + Thre + 0.5d-10 0.5d-7 0.5d-7 0.2d-5 + &RASSCF &End + Lumorb + Iter + 50 50 + Inactive + 1 0 0 0 + ras1 + 0 0 0 0 + ras2 + 4 0 2 2 + ras3 + 0 0 0 0 + nactel + 8 0 0 + Spin + 1 + Symmetry + 1 + Thrs + 1.0e-8 1.0e-06 1.0e-06 + &MCLR &END + iter + 100 + timedep + 0.2 + Print + 255 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:36:03 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:03 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + water + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Rotation around the z-axis + + + Character Table for C2v + + E s(yz) C2(z) s(xz) + a1 1 1 1 1 z + a2 1 -1 1 -1 xy, Rz, I + b2 1 1 -1 -1 y, yz, Rx + b1 1 -1 -1 1 x, xz, Ry + + Unitary symmetry adaptation + + + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + Basis set label:O.ANO-S...3S3P2D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 3 X + d 3 2 X + Basis set label:O.......... + + Valence basis set: + ================== + Associated Effective Charge 0.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 2 2 X + p 2 2 X + d 2 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H 0.000000 1.449903 1.003324 0.000000 0.767256 0.530936 + 2 H 0.000000 -1.449903 1.003324 0.000000 -0.767256 0.530936 + 3 O 0.000000 0.000000 -0.126437 0.000000 0.000000 -0.066908 + 4 OX 0.000000 0.000000 -0.126437 0.000000 0.000000 -0.066908 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H 2 H 3 O 4 OX + 1 H 0.000000 + 2 H 2.899806 0.000000 + 3 O 1.838091 1.838091 0.000000 + 4 OX 1.838091 1.838091 0.000000 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H 2 H 3 O 4 OX + 1 H 0.000000 + 2 H 1.534511 0.000000 + 3 O 0.972676 0.972676 0.000000 + 4 OX 0.972676 0.972676 0.000000 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H 1 H 3 O 37.93 + 2 H 1 H 4 OX 37.93 + 3 O 1 H 4 OX 0.00 + 1 H 2 H 3 O 37.93 + 1 H 2 H 4 OX 37.93 + 3 O 2 H 4 OX 0.00 + 1 H 3 O 2 H 104.15 + 1 H 4 OX 2 H 104.15 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 O 1 H 2 H 4 OX 37.93 37.93 0.00 + 3 O 2 H 1 H 4 OX 37.93 37.93 0.00 + + + Nuclear Potential Energy 9.04953360 au + + + Basis set specifications : + Symmetry species a1 a2 b2 b1 + Basis functions 22 5 13 10 + +--- Stop Module: seward at Fri Oct 7 14:36:04 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:36:04 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:36:05 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:03 2016 + + + Title: + water + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.76726 0.53094 + 2 O 0.00000 0.00000 -0.06691 + 3 OX 0.00000 0.00000 -0.06691 + 4 H 0.00000 -0.76726 0.53094 + -------------------------------------------- + Nuclear repulsion energy = 9.049534 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 a2 b2 b1 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 0 2 0 + Secondary orbitals 19 5 11 10 + Deleted orbitals 0 0 0 0 + Total number of orbitals 22 5 13 10 + Number of basis functions 22 5 13 10 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.50E-10 + Threshold for density matrix 0.50E-07 + Threshold for Fock matrix 0.50E-07 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-05 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -74.57884660 -118.79473004 35.16634983 0.00E+00 0.41E+00* 0.28E+00* 0.78E+01 0.37E+02 NoneDa 0. + 2 -75.07702315 -119.22574151 35.09918476 -0.50E+00* 0.22E+00* 0.65E-01* 0.47E+01 0.17E+01 Damp 0. + 3 -75.13017629 -118.32192903 34.14221914 -0.53E-01* 0.75E-01* 0.22E-01* 0.16E+01 0.62E+01 Damp 0. + 4 -75.13821125 -118.32742914 34.13968429 -0.80E-02* 0.36E-01* 0.22E-01* 0.23E+00 0.98E+00 QNRc2D 0. + 5 -75.13977204 -118.17988661 33.99058097 -0.16E-02* 0.34E-01* 0.38E-02* 0.60E-01 0.68E-01 QNRc2D 0. + 6 -75.14025835 -118.14169142 33.95189946 -0.49E-03* 0.67E-02* 0.11E-02* 0.33E-01 0.19E-01 QNRc2D 0. + 7 -75.14028701 -118.12406002 33.93423940 -0.29E-04* 0.36E-02* 0.73E-03* 0.89E-02 0.12E-01 QNRc2D 0. + 8 -75.14029285 -118.13528101 33.94545455 -0.58E-05* 0.63E-03* 0.97E-04* 0.35E-02 0.11E-02 QNRc2D 0. + 9 -75.14029299 -118.13499956 33.94517297 -0.14E-06* 0.75E-04* 0.10E-04* 0.11E-02 0.81E-03 QNRc2D 0. + 10 -75.14029299 -118.13520826 33.94538166 -0.22E-08* 0.11E-04* 0.19E-05* 0.12E-03 0.16E-03 QNRc2D 0. + 11 -75.14029299 -118.13519868 33.94537208 -0.75E-10* 0.37E-05* 0.31E-06* 0.26E-04 0.65E-04 QNRc2D 0. + 12 -75.14029299 -118.13519597 33.94536937 -0.44E-11 0.40E-06 0.95E-07* 0.30E-05 0.39E-05 QNRc2D 0. + 13 -75.14029299 -118.13519580 33.94536921 -0.20E-12 0.44E-07 0.21E-07 0.39E-06 0.45E-06 QNRc2D 0. + + Convergence after 13 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -75.1402929923 + One-electron energy -118.1351958045 + Two-electron energy 33.9453692076 + Nuclear repulsion energy 9.0495336047 + Kinetic energy (interpolated) 76.1374850101 + Virial theorem 0.9869027455 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000214 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -21.0951 -1.7372 -1.0198 -0.0373 0.0069 0.0197 0.0313 0.0907 0.1027 0.1476 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H 1s -0.0003 0.1193 -0.1859 0.4722 0.0820 -0.1356 0.0901 -0.5295 -0.1961 -1.3023 + 2 H 1s 0.0002 -0.1196 0.0790 0.1724 0.0220 -0.0285 0.0868 -0.2440 -0.0979 -0.6754 + 3 H 2py -0.0002 -0.0454 0.0344 0.0317 0.0095 -0.0196 -0.0183 -0.0125 -0.0124 0.0309 + 4 H 2pz -0.0004 -0.0357 0.0072 0.0154 0.0029 -0.0095 -0.0109 0.0019 0.0256 0.0280 + 5 O 1s -1.0001 -0.0199 0.0216 -0.0566 -0.0094 0.0161 0.0069 0.0303 0.0125 0.0929 + 6 O 1s -0.0004 0.8428 0.3514 -0.5102 -0.0848 0.1500 0.0943 0.2255 0.0856 0.6548 + 7 O 1s 0.0002 -0.0600 0.0297 -0.0826 -0.0115 0.0167 -0.0081 0.0696 0.0294 0.1857 + 8 O 2pz -0.0006 0.1095 -0.8729 -0.1790 -0.0478 0.0878 -0.0481 0.1569 0.0323 0.3250 + 9 O 2pz 0.0008 -0.0142 0.1094 -0.0045 0.0515 -0.0557 -0.0074 0.0104 -0.0118 -0.2856 + 10 O 2pz -0.0007 0.0144 0.0162 0.0126 0.0200 -0.0196 0.0115 -0.0245 -0.0159 -0.1806 + 11 O 3d0 -0.0002 0.0094 -0.0318 -0.0027 -0.0013 0.0019 -0.0030 -0.0059 0.0259 0.0027 + 12 O 3d0 0.0002 0.0022 -0.0055 -0.0012 -0.0003 0.0003 -0.0012 -0.0053 0.0162 -0.0024 + 13 O 3d2+ 0.0007 -0.0095 0.0043 -0.0055 -0.0029 0.0070 0.0083 0.0280 0.0033 -0.0200 + 14 O 3d2+ -0.0003 0.0027 -0.0014 -0.0002 -0.0012 0.0029 0.0043 0.0150 0.0009 -0.0182 + 15 OX 1s 0.0004 0.1492 -0.0828 0.5609 0.5584 -1.1000 -1.9427 1.1641 0.4424 2.4016 + 16 OX 1s -0.0002 -0.0481 0.0238 0.1091 -0.7291 1.3950 1.9599 -0.6395 -0.2254 -1.1575 + 17 OX 2pz 0.0001 0.0242 -0.0248 -0.0150 0.0190 -1.4141 1.2300 0.2777 0.2970 0.8468 + 18 OX 2pz -0.0001 -0.0132 0.0141 0.0023 0.9133 1.4823 -0.8598 -0.1810 -0.1868 -0.5264 + 19 OX 3d0 0.0000 0.0003 0.0116 -0.0207 0.0193 -0.0178 0.0282 0.0917 -0.2777 0.0293 + 20 OX 3d0 0.0000 0.0003 -0.0048 -0.0168 -0.0593 0.0719 -0.0881 -0.3268 1.1622 -0.0642 + 21 OX 3d2+ -0.0001 -0.0085 0.0052 -0.0040 -0.0044 0.0033 -0.0002 -0.2197 -0.0446 0.1934 + 22 OX 3d2+ 0.0000 -0.0024 0.0022 -0.0294 -0.0244 0.0544 0.0228 1.0214 0.2366 -0.5846 + + Molecular orbitals for symmetry species 2: a2 + + Orbital 1 + Energy 0.1001 + Occ. No. 0.0000 + + 1 H 2px 0.0237 + 2 O 3d2- 0.0277 + 3 O 3d2- 0.0181 + 4 OX 3d2- -0.2629 + 5 OX 3d2- 1.1924 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 5 + Energy -1.1365 -0.1336 0.0123 0.0490 0.1211 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 H 1s -0.3115 1.3537 -0.1058 0.9727 -0.2911 + 2 H 1s 0.1027 0.5722 -0.0329 0.4522 -0.1084 + 3 H 2py 0.0528 -0.0263 -0.0028 -0.0304 0.0335 + 4 H 2pz 0.0496 0.0069 -0.0059 -0.0075 0.0168 + 5 O 2py -0.7864 -0.5651 0.0499 -0.3362 0.0606 + 6 O 2py 0.1551 0.0649 -0.0100 -0.1132 -0.3822 + 7 O 2py -0.0053 0.1112 -0.0061 0.0370 -0.1517 + 8 O 3d1- -0.0281 0.0142 -0.0071 0.0040 0.0137 + 9 O 3d1- 0.0044 -0.0008 -0.0029 -0.0043 0.0103 + 10 OX 2py -0.0372 0.4175 -0.7271 -1.7921 0.7985 + 11 OX 2py 0.0211 -0.2028 1.5536 1.2152 -0.4990 + 12 OX 3d1- 0.0037 0.0791 -0.0064 -0.0974 -0.4638 + 13 OX 3d1- -0.0089 0.0873 -0.0427 0.4143 1.1944 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 4 + Energy -0.3447 0.0083 0.0264 0.0987 + Occ. No. 0.0000 0.0000 0.0000 0.0000 + + 1 H 2px 0.0310 0.0016 0.0021 0.0156 + 2 O 2px 0.9773 0.0258 0.0957 -0.0249 + 3 O 2px 0.0541 -0.0281 -0.0390 -0.0097 + 4 O 2px -0.0430 -0.0131 -0.0209 -0.0018 + 5 O 3d1+ 0.0292 0.0013 0.0039 0.0278 + 6 O 3d1+ 0.0077 0.0005 0.0014 0.0185 + 7 OX 2px 0.0026 0.2112 -1.9381 0.1608 + 8 OX 2px -0.0014 -1.1723 1.5860 -0.1009 + 9 OX 3d1+ -0.0047 -0.0162 -0.0351 -0.2919 + 10 OX 3d1+ 0.0020 0.0409 0.1076 1.2116 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H O OX + 1s 1.0729 3.7792 0.0583 + 2px 0.0000 0.0000 0.0000 + 2pz 0.0311 1.7439 0.0021 + 2py 0.0215 1.7198 0.2918 + 3d2+ 0.0000 0.0014 0.0008 + 3d1+ 0.0000 0.0000 0.0000 + 3d0 0.0000 0.0032 -0.0002 + 3d1- 0.0000 0.0153 0.1335 + 3d2- 0.0000 0.0000 0.0000 + Total 1.1254 7.2628 0.4863 + + N-E -0.1254 0.7372 -0.4863 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -3.7227 Total= 3.7227 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 -0.0315 + XX= -14.6658 XY= 0.0000 XZ= 0.0000 YY= -38.4528 + YZ= 0.0000 ZZ= -18.6706 + In traceless form (Debye*Ang) + XX= 13.8959 XY= 0.0000 XZ= 0.0000 YY= -21.7846 + YZ= 0.0000 ZZ= 7.8887 +--- Stop Module: scf at Fri Oct 7 14:36:06 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:36:06 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:36:07 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + water + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:03 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H 0.00000 0.76726 0.53094 + 2 O 0.00000 0.00000 -0.06691 + 3 OX 0.00000 0.00000 -0.06691 + 4 H 0.00000 -0.76726 0.53094 + -------------------------------------------- + Nuclear repulsion energy = 9.049534 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 8 + Number of secondary orbitals 41 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 a2 b2 b1 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 4 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 4 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 17 5 11 8 + Deleted orbitals 0 0 0 0 + Number of basis functions 22 5 13 10 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 492 + Number of determinants 677 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E-05 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 1 MO space 2 weight is 0.423807 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 5 of symmetry 1 MO space 2 weight is 0.462810 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 2 of symmetry 4 MO space 2 weight is 0.447082 + 1 1 50 1 -75.96829783 0.00E+00 -0.68E+00* 1 8 3 -0.21E+00* 0.01 0.00 SX NO 0.00 + 2 4 52 1 -76.12438275 -0.16E+00* 0.50E+00* 1 5 1 0.86E-01* 0.00 0.00 SX NO 0.00 + 3 3 22 1 -76.17621100 -0.52E-01* -0.10E+00* 1 17 1 -0.43E-01* 0.00 0.00 SX NO 0.00 + 4 3 20 1 -76.18281504 -0.66E-02* 0.63E-01* 3 17 1 0.10E-01* 0.00 0.00 SX NO 0.00 + 5 3 20 1 -76.18371277 -0.90E-03* 0.32E-01* 3 17 1 0.60E-02* 0.00 1.57 LS YES 0.00 + 6 3 20 1 -76.18384723 -0.13E-03* 0.56E-02* 3 17 1 0.37E-02* 0.00 1.11 QN YES 0.00 + 7 3 18 1 -76.18388365 -0.36E-04* 0.17E-02* 3 11 1 0.93E-03* 0.00 0.95 QN YES 0.00 + 8 3 17 1 -76.18388789 -0.42E-05* -0.89E-03* 3 11 1 0.40E-03* 0.00 1.51 LS YES 0.00 + 9 3 16 1 -76.18388843 -0.54E-06* -0.73E-03* 1 11 3 0.27E-03* 0.00 1.00 QN YES 0.00 + 10 3 14 1 -76.18388875 -0.32E-06* 0.38E-03* 1 11 3 0.11E-03* 0.00 1.28 QN YES 0.00 + 11 3 11 1 -76.18388879 -0.40E-07* -0.10E-03* 1 5 1 0.19E-04* 0.00 1.05 QN YES 0.00 + 12 1 8 1 -76.18388879 -0.21E-08 -0.23E-04* 1 11 3 -0.69E-05* 0.00 1.16 QN YES 0.00 + 13 1 6 1 -76.18388879 -0.22E-09 0.31E-05* 1 11 3 -0.12E-05* 0.00 1.04 QN YES 0.00 + 14 1 3 1 -76.18388879 -0.75E-11 -0.11E-05* 3 17 1 -0.37E-06 0.00 1.13 QN YES 0.00 + 15 1 2 1 -76.18388879 -0.77E-12 -0.32E-06 2 11 1 0.21E-06 0.00 1.05 QN YES 0.00 + Convergence after 15 iterations + 16 1 2 1 -76.18388879 -0.13E-12 -0.32E-06 3 17 1 0.90E-07 0.00 1.05 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.183889 + conf/sym 1111 33 44 Coeff Weight + 75 2200 20 20 -0.97954 0.95950 + 77 2200 02 20 0.06324 0.00400 + 79 2200 ud ud -0.06630 0.00440 + 82 2200 20 02 0.05726 0.00328 + 88 2ud0 ud 20 0.06935 0.00481 + 90 2ud0 20 ud -0.06680 0.00446 + 111 2020 20 20 0.06062 0.00367 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.987720 1.975838 0.024347 0.013072 + sym 3: 1.974985 0.024819 + sym 4: 1.978260 0.020958 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 8 + Number of secondary orbitals 41 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 a2 b2 b1 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 4 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 4 0 2 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 17 5 11 8 + Deleted orbitals 0 0 0 0 + Number of basis functions 22 5 13 10 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 492 + Number of determinants 677 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.18388879 + RASSCF energy for state 1 -76.18388879 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.822E-06 + Max non-diagonal density matrix element -0.322E-06 + Maximum BLB matrix element 0.905E-07 + (orbital pair 3, 17 in symmetry 1) + Norm of electronic gradient 0.258E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.18388879 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.5653 0.0000 0.0000 0.0000 0.0000 0.0099 0.0160 0.0457 0.0992 0.1189 + Occ. No. 2.0000 1.9877 1.9758 0.0243 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H 1s -0.0016 0.1068 -0.2992 0.4910 0.1445 0.0113 -0.0021 -0.1632 -1.1569 0.0824 + 2 H 1s 0.0004 -0.0692 0.1356 -0.2416 0.3521 0.0202 -0.0242 -0.0836 -0.6454 0.0518 + 3 H 2py 0.0000 -0.0307 0.0397 -0.0294 -0.0004 -0.0039 0.0048 0.0093 0.0462 -0.0281 + 4 H 2pz -0.0003 -0.0372 -0.0049 0.0537 0.0800 -0.0032 0.0021 0.0066 0.0226 0.0055 + 5 O 1s -0.9999 -0.0185 0.0322 -0.0379 -0.0064 -0.0014 0.0002 0.0086 0.0592 -0.0077 + 6 O 1s -0.0013 0.8694 0.0918 -0.4016 0.0065 -0.0096 0.0058 0.0523 0.3329 -0.0415 + 7 O 1s 0.0008 -0.0133 0.0514 0.0766 -1.0034 -0.0083 0.0164 0.0329 0.1058 -0.0054 + 8 O 2pz -0.0016 -0.2171 -0.8044 -0.4568 0.0482 -0.0099 0.0096 -0.0400 0.3481 -0.0282 + 9 O 2pz 0.0009 -0.0282 -0.0069 0.5994 0.2916 -0.0214 0.0250 -0.1355 0.4476 -0.0194 + 10 O 2pz -0.0007 0.0114 -0.0003 -0.2389 -0.1680 -0.0013 0.0044 -0.0452 0.0739 0.0065 + 11 O 3d0 0.0001 -0.0073 -0.0297 0.0440 0.0406 -0.0008 0.0008 -0.0038 0.0115 0.0101 + 12 O 3d0 0.0001 -0.0025 -0.0082 0.0178 0.0130 -0.0003 0.0005 -0.0018 0.0072 0.0082 + 13 O 3d2+ -0.0001 -0.0015 0.0111 0.0015 0.0235 0.0024 -0.0036 -0.0017 -0.0168 0.0182 + 14 O 3d2+ -0.0001 0.0034 -0.0006 -0.0119 -0.0019 0.0011 -0.0015 -0.0013 -0.0137 0.0131 + 15 OX 1s 0.0002 0.0800 -0.1429 0.2303 -0.3762 -0.4855 1.1500 0.7534 3.8630 -0.2352 + 16 OX 1s -0.0002 -0.0253 0.0426 -0.0628 0.1047 0.7498 -1.8304 -0.6494 -2.2361 0.1409 + 17 OX 2pz 0.0001 0.0166 -0.0197 0.0368 -0.0659 -0.4488 -0.5159 1.9548 -0.2253 -0.0873 + 18 OX 2pz -0.0001 -0.0093 0.0102 -0.0191 0.0353 1.2877 0.7561 -1.3589 0.1731 0.0524 + 19 OX 3d0 0.0000 -0.0039 -0.0082 0.0167 0.0161 -0.0100 0.0022 -0.0461 0.0476 -0.3030 + 20 OX 3d0 0.0000 0.0019 0.0028 -0.0074 -0.0089 0.0171 -0.0064 0.0862 -0.0144 0.8906 + 21 OX 3d2+ -0.0001 0.0047 0.0104 -0.0097 0.0016 0.0082 -0.0134 -0.0049 -0.1518 -0.3268 + 22 OX 3d2+ 0.0001 -0.0047 0.0012 -0.0040 0.0147 -0.0072 0.0191 0.0104 0.0761 0.9785 + + + Orbital 11 + Energy 0.1244 + Occ. No. 0.0000 + + 1 H 1s 0.0241 + 2 H 1s 0.0093 + 3 H 2py -0.0061 + 4 H 2pz -0.0126 + 5 O 1s -0.0031 + 6 O 1s -0.0151 + 7 O 1s -0.0003 + 8 O 2pz 0.0027 + 9 O 2pz 0.0326 + 10 O 2pz 0.0087 + 11 O 3d0 -0.0153 + 12 O 3d0 -0.0122 + 13 O 3d2+ 0.0188 + 14 O 3d2+ 0.0141 + 15 OX 1s -0.0878 + 16 OX 1s 0.0636 + 17 OX 2pz 0.0470 + 18 OX 2pz -0.0293 + 19 OX 3d0 0.3611 + 20 OX 3d0 -0.9983 + 21 OX 3d2+ -0.3289 + 22 OX 3d2+ 0.9108 + + + + Molecular orbitals for symmetry species 2: a2 + + + Orbital 1 + Energy 0.1214 + Occ. No. 0.0000 + + 1 H 2px 0.0181 + 2 O 3d2- 0.0205 + 3 O 3d2- 0.0159 + 4 OX 3d2- -0.4594 + 5 OX 3d2- 1.3324 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 4 5 + Energy 0.0000 0.0000 0.0104 0.0411 0.1186 + Occ. No. 1.9750 0.0248 0.0000 0.0000 0.0000 + + 1 H 1s -0.5291 0.8263 0.0406 0.2727 0.6339 + 2 H 1s 0.0819 -0.1293 0.0321 0.1308 0.3950 + 3 H 2py 0.0312 -0.0102 -0.0047 -0.0171 -0.0163 + 4 H 2pz 0.0438 -0.0185 -0.0044 -0.0108 -0.0138 + 5 O 2py -0.6544 -0.7070 -0.0171 -0.0315 -0.2379 + 6 O 2py 0.0953 0.4194 -0.0212 0.0212 -0.3509 + 7 O 2py 0.0012 -0.2215 0.0007 0.0263 -0.0502 + 8 O 3d1- -0.0348 -0.0058 -0.0046 -0.0064 -0.0140 + 9 O 3d1- 0.0016 0.0194 -0.0023 -0.0054 -0.0064 + 10 OX 2py -0.0202 0.0276 -0.5514 -2.0082 -0.0971 + 11 OX 2py 0.0111 -0.0148 1.4350 1.4318 0.0483 + 12 OX 3d1- 0.0074 -0.0225 -0.0186 0.0084 -0.6544 + 13 OX 3d1- -0.0053 0.0090 0.0172 -0.0611 1.3942 + + + + Molecular orbitals for symmetry species 4: b1 + + + Orbital 1 2 3 4 5 + Energy 0.0000 0.0000 0.0110 0.0491 0.1241 + Occ. No. 1.9783 0.0210 0.0000 0.0000 0.0000 + + 1 H 2px 0.0528 0.1188 -0.0014 0.0026 0.0112 + 2 O 2px 0.9650 -0.1500 -0.0034 0.0957 -0.0116 + 3 O 2px 0.0438 0.8553 -0.0099 0.2157 -0.0292 + 4 O 2px -0.0104 -0.3438 -0.0002 0.0594 -0.0028 + 5 O 3d1+ 0.0276 0.0656 -0.0003 0.0048 0.0213 + 6 O 3d1+ 0.0071 0.0257 0.0000 0.0023 0.0169 + 7 OX 2px -0.0060 -0.0023 -0.6164 -1.9992 -0.0639 + 8 OX 2px 0.0039 0.0018 1.4825 1.3859 0.0391 + 9 OX 3d1+ 0.0112 0.0328 -0.0077 0.0486 -0.4797 + 10 OX 3d1+ -0.0038 -0.0131 0.0110 -0.0727 1.3454 + + Von Neumann Entropy (Root 1) = 0.33204 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H O OX + 1s 0.6505 3.6730 0.0569 + 2px 0.0352 1.9255 -0.0007 + 2pz 0.0337 1.6110 0.0018 + 2py 0.0270 1.2124 0.0021 + 3d2+ 0.0000 0.0020 0.0011 + 3d1+ 0.0000 0.0033 0.0007 + 3d0 0.0000 0.0042 0.0006 + 3d1- 0.0000 0.0146 -0.0013 + 3d2- 0.0000 0.0000 0.0000 + Total 0.7464 8.4459 0.0613 + + N-E 0.2536 -0.4459 -0.0613 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.9350 Total= 1.9350 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 -0.0315 + XX= -7.9977 XY= 0.0000 XZ= 0.0000 YY= -4.3922 + YZ= 0.0000 ZZ= -6.1680 + In traceless form (Debye*Ang) + XX= -2.7176 XY= 0.0000 XZ= 0.0000 YY= 2.6907 + YZ= 0.0000 ZZ= 0.0269 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:36:09 2016 /rc=0 --- +*** +--- Start Module: mclr at Fri Oct 7 14:36:10 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCLR with 2000 MB of memory + at 14:36:10 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Ordinary integral handling + No .RLXPT2 or MCKINT , I hope that is OK + Seward mode is assumed, reading perturbation from ONEINT + OrdInt status: non-squared + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 8 + Number of secondary orbitals 41 + Spin quantum number 0.0 + State symmetry 1 + Number of roots 1 + States considered 1 + Weights 1.000 + + Symmetry species 1 2 3 4 + Skiped sym. species 0 0 0 0 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 4 0 2 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 4 0 2 2 + RAS3 orbitals 0 0 0 0 + Deleted orbitals 0 0 0 0 + Number of basis functions 22 5 13 10 + Number of Orbitals 22 5 13 10 + Number of configurations 492 408 432 432 + Number of combinations 677 592 608 608 + Natural orbitals are used in the last CI + RASSCF state energy = -76.1838887925 + Size of explicit Hamiltonian is PCG: 100 + Convergence threshold= 0.00010000 + Max number of iterations in PCG: 100 + + + Perturbation specifications: + ----------------------------- + + Number of perturbations in each symmetry 1 0 1 1 + Type of perturbation: NONE + + Perturbations: + -------------- + + ------------------------------------- + No. Symmetry Center Direction + ------------------------------------- + 1 a1 MLTPL 1 Z + 2 b2 MLTPL 1 Y + 3 b1 MLTPL 1 X + ------------------------------------- + + + Linear response function is computed for root no. = 1 + + Transformation of integrals + Iteration Delta Res(kappa) Res(CI) + 1 0.2624151 2.5630915 1.3290032 0.3874270 1.2246659 + 2 0.1640762 1.4134565 1.5640900 0.6291466 0.3788217 + 3 0.0464437 0.9689979 0.7084566 0.1065783 0.1787392 + 4 0.0231842 0.5069668 0.6291500 0.0760259 0.0664017 + 5 0.0122336 0.3920075 0.4415648 0.0417293 0.0334255 + 6 0.0047017 0.2465280 0.2978739 0.0140413 0.0148428 + 7 0.0011046 0.1445223 0.1374554 0.0030672 0.0037187 + 8 0.0002690 0.0556698 0.0717080 0.0007795 0.0008729 + 9 0.0000852 0.0379462 0.0426477 0.0002716 0.0002520 + 10 0.0000217 0.0179157 0.0204653 0.0000650 0.0000681 + 11 0.0000055 0.0109620 0.0106550 0.0000183 0.0000158 + 12 0.0000021 0.0075375 0.0065568 0.0000072 0.0000055 + 13 0.0000011 0.0070642 0.0041679 0.0000028 0.0000037 + 14 0.0000010 0.0063559 0.0039805 0.0000030 0.0000028 + 15 0.0000009 0.0060085 0.0035779 0.0000030 0.0000024 + 16 0.0000008 0.0055335 0.0038366 0.0000025 0.0000026 + 17 0.0000013 0.0056134 0.0050010 0.0000036 0.0000042 + 18 0.0000011 0.0039294 0.0048083 0.0000034 0.0000035 + 19 0.0000005 0.0028525 0.0031238 0.0000014 0.0000017 + 20 0.0000001 0.0012736 0.0014750 0.0000003 0.0000003 + 21 0.0000000 0.0007407 0.0007027 0.0000001 0.0000001 + 22 0.0000000 0.0005866 0.0004147 0.0000000 0.0000000 + 23 0.0000000 0.0005084 0.0002988 0.0000000 0.0000000 + 24 0.0000000 0.0004613 0.0002642 0.0000000 0.0000000 + 25 0.0000000 0.0004020 0.0003000 0.0000000 0.0000000 + 26 0.0000000 0.0003378 0.0003446 0.0000000 0.0000000 + 27 0.0000000 0.0002435 0.0002560 0.0000000 0.0000000 + 28 0.0000000 0.0001465 0.0001854 0.0000000 0.0000000 + 29 0.0000000 0.0001082 0.0001275 0.0000000 0.0000000 + 30 0.0000000 0.0000669 0.0000775 0.0000000 0.0000000 + Perturbation no: 1 converged in 30 steps. + + Iteration Delta Res(kappa) Res(CI) + 1 0.2384516 2.7650752 1.0570414 0.2013728 1.4132807 + 2 0.0712818 1.0172093 0.9831796 0.2470669 0.2356116 + 3 0.0183586 0.5794223 0.5027659 0.0518249 0.0724885 + 4 0.0037864 0.2678075 0.2413210 0.0109652 0.0146743 + 5 0.0008250 0.1161117 0.1285494 0.0026438 0.0029427 + 6 0.0001740 0.0606397 0.0550178 0.0005801 0.0005982 + 7 0.0000525 0.0312130 0.0305734 0.0001490 0.0002065 + 8 0.0000177 0.0187167 0.0196520 0.0000627 0.0000568 + 9 0.0000032 0.0066365 0.0081928 0.0000094 0.0000121 + 10 0.0000007 0.0034317 0.0036980 0.0000020 0.0000028 + 11 0.0000001 0.0014986 0.0018019 0.0000005 0.0000005 + 12 0.0000000 0.0006822 0.0007213 0.0000001 0.0000001 + 13 0.0000000 0.0002540 0.0002643 0.0000000 0.0000000 + 14 0.0000000 0.0001111 0.0001243 0.0000000 0.0000000 + Perturbation no: 2 converged in 14 steps. + + Iteration Delta Res(kappa) Res(CI) + 1 0.2150896 2.3586212 0.6669021 0.1286978 1.2189454 + 2 0.1020430 1.3521684 0.9042793 0.2313305 0.4080194 + 3 0.0548494 0.8836108 0.7539266 0.1576188 0.1860399 + 4 0.0328172 0.8093605 0.5794112 0.0617768 0.1438390 + 5 0.0167145 0.4574178 0.4752234 0.0470005 0.0577241 + 6 0.0051443 0.3463874 0.2344284 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0.00000 + 409 00u2 20 2d -0.00104 0.00000 + 410 00u2 du 2d 0.00001 0.00000 + 411 00u2 ud 2d 0.00079 0.00000 + 412 00u2 02 2d 0.00019 0.00000 + 413 00u2 20 d2 0.00026 0.00000 + 414 00u2 du d2 -0.00012 0.00000 + 415 00u2 ud d2 -0.00018 0.00000 + 416 00u2 02 d2 0.00002 0.00000 + 417 uuu0 dd 2d -0.00785 0.00006 + 418 uuu0 dd d2 0.00141 0.00000 + 419 uu0u dd 2d -0.00068 0.00000 + 420 uu0u dd d2 -0.00023 0.00000 + 421 u0uu dd 2d 0.00013 0.00000 + 422 u0uu dd d2 0.00008 0.00000 + 423 0uuu dd 2d -0.00151 0.00000 + 424 0uuu dd d2 0.00068 0.00000 + 425 u000 22 2d 0.00542 0.00003 + 426 u000 22 d2 -0.00043 0.00000 + 427 0u00 22 2d -0.00413 0.00002 + 428 0u00 22 d2 0.00147 0.00000 + 429 00u0 22 2d -0.00154 0.00000 + 430 00u0 22 d2 0.00070 0.00000 + 431 000u 22 2d 0.00137 0.00000 + 432 000u 22 d2 -0.00081 0.00000 + + The response parameters are written to the file RESP. +--- Stop Module: mclr at Fri Oct 7 14:36:12 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:36:12 2016 /rc=0 --- +--- Module auto spent 9 seconds diff --git a/test/examples/test039.input.out b/test/examples/test039.input.out new file mode 100644 index 0000000000000000000000000000000000000000..9b8f02146ac5d1057a15054de9d87ce66c77c562 --- /dev/null +++ b/test/examples/test039.input.out @@ -0,0 +1,925 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test039.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test039.input.27725 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:36:13 2016 + +++ --------- Input file --------- + + &SEWARD &END + EFLD + 0 + FLDG + 0 + Basis set + H.6-31G.... + H1 0.000000 0.748792 -0.462883 Angstrom + H2 0.000000 -0.748792 -0.462883 Angstrom + End of Basis + Basis set + O.6-31G.... + O 0.000000 0.000000 0.115721 Angstrom + End of Basis + &SCF &End + Occupation + 5 + >>RM $Project.RunFile + &SEWARD &END + EFLD + 0 + FLDG + 0 + Symmetry + x y + Basis set + H.6-31G.... + H1 0.000000 0.748792 -0.462883 Angstrom + End of Basis + Basis set + O.6-31G.... + O 0.000000 0.000000 0.115721 Angstrom + End of Basis + &SCF &End + Occupation + 3 1 1 0 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:36:13 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:13 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Electric potential for 3 points + Electric field integrals for 3 points + Electric field gradient integrals for 3 points + Contact term integrals for 3 points + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.6-31G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + Basis set label:O.6-31G......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 4 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.415012 -0.874722 0.000000 0.748792 -0.462883 + 2 H2 0.000000 -1.415012 -0.874722 0.000000 -0.748792 -0.462883 + 3 O 0.000000 0.000000 0.218681 0.000000 0.000000 0.115721 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.830024 0.000000 + 3 O 1.788236 1.788236 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.497584 0.000000 + 3 O 0.946294 0.946294 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 37.69 + 1 H1 2 H2 3 O 37.69 + 1 H1 3 O 2 H2 104.61 + + Centers for electric field and contact option + mat. size = 3x 3 + 0.00000000 0.00000000 0.00000000 + 1.41501180 -1.41501180 0.00000000 + -0.87472210 -0.87472210 0.21868100 + + + Nuclear Potential Energy 9.30071779 au + + + Basis set specifications : + Symmetry species a + Basis functions 13 + +--- Stop Module: seward at Fri Oct 7 14:36:14 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:36:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:36:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:13 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.74879 -0.46288 + 2 H2 0.00000 -0.74879 -0.46288 + 3 O 0.00000 0.00000 0.11572 + -------------------------------------------- + Nuclear repulsion energy = 9.300718 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 8 + Deleted orbitals 0 + Total number of orbitals 13 + Number of basis functions 13 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.86094587 -123.03937010 37.87770644 0.00E+00 0.22E+00* 0.14E+00* 0.35E+01 0.28E+02 NoneDa 0. + 2 -75.97880411 -123.01970601 37.74018411 -0.12E+00* 0.54E-01* 0.43E-01* 0.76E+00 0.16E+00 Damp 0. + 3 -75.98356991 -123.21942538 37.93513768 -0.48E-02* 0.97E-02* 0.43E-01* 0.66E-01 0.87E-01 QNRc2D 0. + 4 -75.98387748 -123.12995909 37.84536381 -0.31E-03* 0.42E-02* 0.34E-02* 0.24E-01 0.96E-02 QNRc2D 0. + 5 -75.98392333 -123.17104266 37.88640153 -0.46E-04* 0.55E-03* 0.57E-03* 0.48E-02 0.92E-03 QNRc2D 0. + 6 -75.98392464 -123.16749714 37.88285470 -0.13E-05* 0.32E-03* 0.14E-03 0.62E-03 0.52E-03 QNRc2D 0. + 7 -75.98392479 -123.16729163 37.88264904 -0.15E-06* 0.40E-04* 0.19E-04 0.11E-03 0.61E-04 QNRc2D 0. + 8 -75.98392479 -123.16735206 37.88270947 -0.26E-08* 0.55E-05 0.29E-05 0.30E-04 0.94E-05 QNRc2D 0. + 9 -75.98392479 -123.16735062 37.88270804 -0.59E-10 0.11E-05 0.55E-06 0.41E-05 0.90E-06 QNRc2D 0. + + Convergence after 9 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -75.9839247919 + One-electron energy -123.1673506242 + Two-electron energy 37.8827080381 + Nuclear repulsion energy 9.3007177942 + Kinetic energy (interpolated) 76.0409707972 + Virial theorem 0.9992497991 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000005513 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 + Energy -20.5581 -1.3622 -0.7166 -0.5621 -0.5020 0.2063 0.3029 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s 0.0001 -0.1430 0.2655 0.1432 0.0000 0.0550 0.0382 + 2 H1 *s 0.0020 0.0089 0.1212 0.0775 0.0000 1.0021 1.4097 + 3 H2 1s 0.0001 -0.1430 -0.2655 0.1432 0.0000 0.0550 -0.0382 + 4 H2 *s 0.0020 0.0089 -0.1212 0.0775 0.0000 1.0021 -1.4097 + 5 O 1s 0.9958 0.2122 0.0000 0.0763 0.0000 0.0852 0.0000 + 6 O 2s 0.0220 -0.4686 0.0000 -0.1812 0.0000 -0.1030 0.0000 + 7 O *s -0.0081 -0.4748 0.0000 -0.3093 0.0000 -1.2015 0.0000 + 8 O 2px 0.0000 0.0000 0.0000 0.0000 -0.6415 0.0000 0.0000 + 9 O *px 0.0000 0.0000 0.0000 0.0000 -0.5101 0.0000 0.0000 + 10 O 2py 0.0000 0.0000 0.5076 0.0000 0.0000 0.0000 -0.3338 + 11 O *py 0.0000 0.0000 0.2658 0.0000 0.0000 0.0000 -0.8287 + 12 O 2pz -0.0021 0.1144 0.0000 -0.5520 0.0000 0.2259 0.0000 + 13 O *pz 0.0019 0.0597 0.0000 -0.4027 0.0000 0.4719 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.5149 0.5149 1.9977 + 2s 0.0000 0.0000 0.9026 + 2px 0.0000 0.0000 1.1514 + 2pz 0.0000 0.0000 0.9492 + 2py 0.0000 0.0000 0.8049 + *s 0.0904 0.0904 0.9866 + *px 0.0000 0.0000 0.8486 + *pz 0.0000 0.0000 0.6920 + *py 0.0000 0.0000 0.4564 + Total 0.6053 0.6053 8.7894 + + N-E 0.3947 0.3947 -0.7894 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.6242 Total= 2.6242 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0510 + XX= -7.1812 XY= 0.0000 XZ= 0.0000 YY= -4.2239 + YZ= 0.0000 ZZ= -5.8732 + In traceless form (Debye*Ang) + XX= -2.1326 XY= 0.0000 XZ= 0.0000 YY= 2.3032 + YZ= 0.0000 ZZ= -0.1706 + + + Electric Potential: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------ + Component + Total electronic -5.80590947 + Total nuclear 4.82703587 + Total -0.97887360 + + + Electric Potential: centre no. 2( 0.00000000, -1.41501180, -0.87472210) + ------------------------------------------------------------------------ + Component + Total electronic -5.80590947 + Total nuclear 4.82703587 + Total -0.97887360 + + + Electric Potential: centre no. 3( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------ + Component + Total electronic -23.44956281 + Total nuclear 1.11842048 + Total -22.33114233 + + + Electric field: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------ + Component X Y Z + Total electronic 0.00000000 -1.98928962 1.48272967 + Total nuclear 0.00000000 2.10444968 -1.52966255 + Total 0.00000000 0.11516006 -0.04693288 + + + Electric field: centre no. 2( 0.00000000, -1.41501180, -0.87472210) + ------------------------------------------------------------------------ + Component X Y Z + Total electronic 0.00000000 1.98928962 1.48272967 + Total nuclear 0.00000000 -2.10444968 -1.52966255 + Total 0.00000000 -0.11516006 -0.04693288 + + + Electric field: centre no. 3( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------ + Component X Y Z + Total electronic 0.00000000 0.00000000 -0.11996497 + Total nuclear 0.00000000 0.00000000 0.38241564 + Total 0.00000000 0.00000000 0.26245066 + + + Electric field gradient: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------------ + Component (2*XX-YY-ZZ)/2 1.5*XY 1.5*XZ (2*YY-ZZ-XX)/2 1.5*YZ (2*ZZ-XX-YY)/2 + Total electronic -1.11824258 0.00000000 0.00000000 1.01266679 -1.63667067 0.10557580 + Total nuclear 1.44311176 0.00000000 0.00000000 -1.31713509 2.03061310 -0.12597667 + Total 0.32486917 0.00000000 0.00000000 -0.30446830 0.39394242 -0.02040087 + + + Eigenvalues of the matrix + + -0.58119969 0.25633051 0.32486917 + + Component RR=XX+YY+ZZ + Total electronic -5.33746711 + Total nuclear 0.00000000 + Total -5.33746711 + + + Electric field gradient: centre no. 2( 0.00000000, -1.41501180, -0.87472210) + ------------------------------------------------------------------------------ + Component (2*XX-YY-ZZ)/2 1.5*XY 1.5*XZ (2*YY-ZZ-XX)/2 1.5*YZ (2*ZZ-XX-YY)/2 + Total electronic -1.11824258 0.00000000 0.00000000 1.01266679 1.63667067 0.10557580 + Total nuclear 1.44311176 0.00000000 0.00000000 -1.31713509 -2.03061310 -0.12597667 + Total 0.32486917 0.00000000 0.00000000 -0.30446830 -0.39394242 -0.02040087 + + + Eigenvalues of the matrix + + -0.58119969 0.25633051 0.32486917 + + Component RR=XX+YY+ZZ + Total electronic -5.33746711 + Total nuclear 0.00000000 + Total -5.33746711 + + + Electric field gradient: centre no. 3( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------------ + Component (2*XX-YY-ZZ)/2 1.5*XY 1.5*XZ (2*YY-ZZ-XX)/2 1.5*YZ (2*ZZ-XX-YY)/2 + Total electronic 1.61554077 0.00000000 0.00000000 -1.43467388 0.00000000 -0.18086690 + Total nuclear 0.34974808 0.00000000 0.00000000 -0.30722406 0.00000000 -0.04252402 + Total 1.96528885 0.00000000 0.00000000 -1.74189794 0.00000000 -0.22339092 + + + Eigenvalues of the matrix + + -1.74189794 -0.22339092 1.96528885 + + Component RR=XX+YY+ZZ + Total electronic -3658.62127573 + Total nuclear 0.00000000 + Total -3658.62127573 + + + Contact term: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------------ + Component Delta(R-C) + Total electronic 0.42474214 + Total nuclear 0.00000000 + Total 0.42474214 + + + Contact term: centre no. 2( 0.00000000, -1.41501180, -0.87472210) + ------------------------------------------------------------------------------ + Component Delta(R-C) + Total electronic 0.42474214 + Total nuclear 0.00000000 + Total 0.42474214 + + + Contact term: centre no. 3( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------------ + Component Delta(R-C) + Total electronic 291.14383047 + Total nuclear 0.00000000 + Total 291.14383047 + +--- Stop Module: scf at Fri Oct 7 14:36:15 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:36:16 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:16 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Electric potential for 2 points + Electric field integrals for 2 points + Electric field gradient integrals for 2 points + Contact term integrals for 2 points + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.6-31G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + Basis set label:O.6-31G......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 4 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.415012 -0.874722 0.000000 0.748792 -0.462883 + 2 H1 0.000000 -1.415012 -0.874722 0.000000 -0.748792 -0.462883 + 3 O 0.000000 0.000000 0.218681 0.000000 0.000000 0.115721 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.830024 0.000000 + 3 O 1.788236 1.788236 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.497584 0.000000 + 3 O 0.946294 0.946294 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 37.69 + 1 H1 2 H1 3 O 37.69 + 1 H1 3 O 2 H1 104.61 + + Centers for electric field and contact option + mat. size = 3x 2 + 0.00000000 0.00000000 + 1.41501180 0.00000000 + -0.87472210 0.21868100 + + + Nuclear Potential Energy 9.30071779 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 7 2 4 0 + +--- Stop Module: seward at Fri Oct 7 14:36:17 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:36:17 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:36:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:16 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.74879 -0.46288 + 2 O 0.00000 0.00000 0.11572 + 3 H1 0.00000 -0.74879 -0.46288 + -------------------------------------------- + Nuclear repulsion energy = 9.300718 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 4 1 3 0 + Deleted orbitals 0 0 0 0 + Total number of orbitals 7 2 4 0 + Number of basis functions 7 2 4 0 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.86094587 -123.03937010 37.87770644 0.00E+00 0.22E+00* 0.14E+00* 0.35E+01 0.28E+02 NoneDa 0. + 2 -75.97880411 -123.01970601 37.74018411 -0.12E+00* 0.54E-01* 0.43E-01* 0.76E+00 0.16E+00 Damp 0. + 3 -75.98356991 -123.21942538 37.93513768 -0.48E-02* 0.97E-02* 0.43E-01* 0.66E-01 0.87E-01 QNRc2D 0. + 4 -75.98387748 -123.12995909 37.84536381 -0.31E-03* 0.42E-02* 0.34E-02* 0.24E-01 0.96E-02 QNRc2D 0. + 5 -75.98392333 -123.17104266 37.88640153 -0.46E-04* 0.55E-03* 0.57E-03* 0.48E-02 0.86E-03 QNRc2D 0. + 6 -75.98392464 -123.16749714 37.88285470 -0.13E-05* 0.32E-03* 0.14E-03 0.60E-03 0.53E-03 QNRc2D 0. + 7 -75.98392479 -123.16729163 37.88264904 -0.15E-06* 0.40E-04* 0.19E-04 0.11E-03 0.64E-04 QNRc2D 0. + 8 -75.98392479 -123.16735206 37.88270947 -0.26E-08* 0.55E-05 0.29E-05 0.29E-04 0.10E-04 QNRc2D 0. + 9 -75.98392479 -123.16735062 37.88270804 -0.59E-10 0.11E-05 0.55E-06 0.40E-05 0.10E-05 QNRc2D 0. + + Convergence after 9 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -75.9839247919 + One-electron energy -123.1673506242 + Two-electron energy 37.8827080381 + Nuclear repulsion energy 9.3007177942 + Kinetic energy (interpolated) 76.0409707972 + Virial theorem 0.9992497991 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000005513 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -20.5581 -1.3622 -0.5621 0.2063 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s 0.0001 0.2023 0.2026 0.0778 + 2 H1 *s 0.0029 -0.0126 0.1095 1.4171 + 3 O 1s 0.9958 -0.2122 0.0763 0.0852 + 4 O 2s 0.0220 0.4686 -0.1812 -0.1030 + 5 O *s -0.0081 0.4748 -0.3093 -1.2015 + 6 O 2pz -0.0021 -0.1144 -0.5520 0.2259 + 7 O *pz 0.0019 -0.0597 -0.4027 0.4719 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 + Energy -0.5020 + Occ. No. 2.0000 + + 1 O 2px 0.6415 + 2 O *px 0.5101 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.7166 0.3029 + Occ. No. 2.0000 0.0000 + + 1 H1 1s -0.3755 0.0540 + 2 H1 *s -0.1715 1.9937 + 3 O 2py -0.5076 -0.3338 + 4 O *py -0.2658 -0.8287 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.5149 1.9977 + 2s 0.0000 0.9026 + 2px 0.0000 1.1514 + 2pz 0.0000 0.9492 + 2py 0.0000 0.8049 + *s 0.0904 0.9866 + *px 0.0000 0.8486 + *pz 0.0000 0.6920 + *py 0.0000 0.4564 + Total 0.6053 8.7894 + + N-E 0.3947 -0.7894 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.6242 Total= 2.6242 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0510 + XX= -7.1812 XY= 0.0000 XZ= 0.0000 YY= -4.2239 + YZ= 0.0000 ZZ= -5.8732 + In traceless form (Debye*Ang) + XX= -2.1326 XY= 0.0000 XZ= 0.0000 YY= 2.3032 + YZ= 0.0000 ZZ= -0.1706 + + + Electric Potential: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------ + Component + Total electronic -5.80590947 + Total nuclear 4.82703587 + Total -0.97887360 + + + Electric Potential: centre no. 2( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------ + Component + Total electronic -23.44956281 + Total nuclear 1.11842048 + Total -22.33114233 + + + Electric field: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------ + Component X Y Z + Total electronic 0.00000000 -1.98928962 1.48272967 + Total nuclear 0.00000000 2.10444968 -1.52966255 + Total 0.00000000 0.11516006 -0.04693288 + + + Electric field: centre no. 2( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------ + Component X Y Z + Total electronic 0.00000000 0.00000000 -0.11996497 + Total nuclear 0.00000000 0.00000000 0.38241564 + Total 0.00000000 0.00000000 0.26245066 + + + Electric field gradient: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------------ + Component (2*XX-YY-ZZ)/2 1.5*XY 1.5*XZ (2*YY-ZZ-XX)/2 1.5*YZ (2*ZZ-XX-YY)/2 + Total electronic -1.11824258 0.00000000 0.00000000 1.01266679 -1.63667067 0.10557580 + Total nuclear 1.44311176 0.00000000 0.00000000 -1.31713509 2.03061310 -0.12597667 + Total 0.32486917 0.00000000 0.00000000 -0.30446830 0.39394242 -0.02040087 + + + Eigenvalues of the matrix + + -0.58119969 0.25633051 0.32486917 + + Component RR=XX+YY+ZZ + Total electronic -5.33746711 + Total nuclear 0.00000000 + Total -5.33746711 + + + Electric field gradient: centre no. 2( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------------ + Component (2*XX-YY-ZZ)/2 1.5*XY 1.5*XZ (2*YY-ZZ-XX)/2 1.5*YZ (2*ZZ-XX-YY)/2 + Total electronic 1.61554077 0.00000000 0.00000000 -1.43467388 0.00000000 -0.18086690 + Total nuclear 0.34974808 0.00000000 0.00000000 -0.30722406 0.00000000 -0.04252402 + Total 1.96528885 0.00000000 0.00000000 -1.74189794 0.00000000 -0.22339092 + + + Eigenvalues of the matrix + + -1.74189794 -0.22339092 1.96528885 + + Component RR=XX+YY+ZZ + Total electronic -3658.62127573 + Total nuclear 0.00000000 + Total -3658.62127573 + + + Contact term: centre no. 1( 0.00000000, 1.41501180, -0.87472210) + ------------------------------------------------------------------------------ + Component Delta(R-C) + Total electronic 0.42474214 + Total nuclear 0.00000000 + Total 0.42474214 + + + Contact term: centre no. 2( 0.00000000, 0.00000000, 0.21868100) + ------------------------------------------------------------------------------ + Component Delta(R-C) + Total electronic 291.14383047 + Total nuclear 0.00000000 + Total 291.14383047 + +--- Stop Module: scf at Fri Oct 7 14:36:18 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:36:19 2016 /rc=0 --- +--- Module auto spent 6 seconds diff --git a/test/examples/test040.input.out b/test/examples/test040.input.out new file mode 100644 index 0000000000000000000000000000000000000000..011a2b7af0a6d19f483242620282df4e0569e05b --- /dev/null +++ b/test/examples/test040.input.out @@ -0,0 +1,3652 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test040.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test040.input.17398 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:36:19 2016 + +++ --------- Input file --------- + + >>>>> SET MAXITER 300 <<<< + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Title + The integrals Generated: Thu Feb 16 16:00:33 2006 + Symmetry + X Y + Basis Set + H.cc-pVDZ.Dunning.4s1p.2s1p.. + H1 0.0000000000 1.4182381156 1.5478261410 + End of Basis Set + Basis Set + O.cc-pVDZ.Dunning.9s4p1d.3s2p1d. + O1 0.0000000000 0.0000000000 0.3976297181 + End of Basis Set + >>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< + &SCF &End + Title + The SCF part + Charge + 0 + >>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< + &RASSCF &End + Title + The RAS/CAS part + LUMOrb + Spin + 1 + Symmetry + 1 + nActEl + 0 0 0 + Inactive + 3 1 1 0 + Ras2 + 0 0 0 0 + CIROOT + 1 1 + 1 + THRS + 1.0e-12, 1.0e-06, 1.0e-06 + OUTOrbitals + Canonical + &MOTRA &End + Title + MOTRA input for subsequent CCSDT calculation + JOBIph + Frozen + 1 0 0 0 + &CCSDT &End + Title + The Coupled Cluster part + CCT + ADAPtations + 1 + Denominators + 0 + T3DEnominators + 0 + TRIPles + 3 + &Alaska &End + Delta + 0.005 + &SLAPAF &END + Iterations + 16 + MaxStep + 0.5 + THRS + 1.0D-10 1.0D-06 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:36:19 2016 +--- Start Module: seward at Fri Oct 7 14:36:20 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:20 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + The integrals Generated: Thu Feb 16 16:00:33 2006 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.CC-PVDZ.DUNNING.4S1P.2S1P....... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.CC-PVDZ.DUNNING.9S4P1D.3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.418238 1.547826 0.000000 0.750499 0.819074 + 2 H1 0.000000 -1.418238 1.547826 0.000000 -0.750499 0.819074 + 3 O1 0.000000 0.000000 0.397630 0.000000 0.000000 0.210417 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.836476 0.000000 + 3 O1 1.826021 1.826021 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.500999 0.000000 + 3 O1 0.966288 0.966288 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 39.04 + 1 H1 2 H1 3 O1 39.04 + 1 H1 3 O1 2 H1 101.92 + + + Nuclear Potential Energy 9.11477336 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + +--- Stop Module: seward at Fri Oct 7 14:36:20 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:36:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:36:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:20 2016 + + + Title: + The SCF part + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81907 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75050 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.114773 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 7 2 + Number of basis functions 11 4 7 2 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.82045655 -123.07878409 38.14355418 0.00E+00 0.25E+00* 0.15E+00* 0.43E+01 0.35E+02 NoneDa 0. + 2 -76.01640124 -122.58936111 37.45818651 -0.20E+00* 0.55E-01* 0.44E-01* 0.24E+01 0.11E+01 Damp 0. + 3 -76.02458909 -123.21836640 38.07900395 -0.82E-02* 0.25E-01* 0.44E-01* 0.35E+00 0.13E+01 QNRc2D 0. + 4 -76.02597555 -122.97323414 37.83248523 -0.14E-02* 0.61E-02* 0.50E-02* 0.74E-01 0.22E+00 QNRc2D 0. + 5 -76.02610204 -122.99379055 37.85291515 -0.13E-03* 0.25E-02* 0.11E-02* 0.14E-01 0.13E-01 QNRc2D 0. + 6 -76.02611273 -122.99996025 37.85907416 -0.11E-04* 0.57E-03* 0.21E-03* 0.33E-02 0.25E-02 QNRc2D 0. + 7 -76.02611317 -123.00010239 37.85921586 -0.44E-06* 0.71E-04* 0.32E-04 0.88E-03 0.63E-03 QNRc2D 0. + 8 -76.02611318 -123.00001578 37.85912924 -0.87E-08* 0.66E-05 0.49E-05 0.10E-03 0.11E-03 QNRc2D 0. + 9 -76.02611318 -123.00002091 37.85913437 -0.14E-09 0.74E-06 0.70E-06 0.11E-04 0.17E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0261131783 + One-electron energy -123.0000209084 + Two-electron energy 37.8591343692 + Nuclear repulsion energy 9.1147733609 + Kinetic energy (interpolated) 75.9582729299 + Virial theorem 1.0008931252 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000007042 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -20.5534 -1.3342 -0.5702 0.1835 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0004 0.4599 0.5074 -0.1394 + 2 H1 *s 0.0008 -0.2162 -0.1947 -1.0943 + 3 H1 *py 0.0008 -0.0511 -0.0457 0.0231 + 4 H1 *pz 0.0007 -0.0301 0.0089 0.0228 + 5 O1 1s 1.0004 -0.0076 0.0024 -0.0518 + 6 O1 2s 0.0022 0.8721 -0.3003 0.1405 + 7 O1 *s -0.0014 -0.1193 -0.1821 0.9074 + 8 O1 2pz 0.0026 0.1154 0.7887 0.2866 + 9 O1 *pz -0.0017 -0.0656 -0.0040 0.2147 + 10 O1 *d0 0.0000 0.0016 0.0181 0.0083 + 11 O1 *d2+ -0.0001 -0.0027 -0.0045 -0.0093 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 + Energy -0.4935 + Occ. No. 2.0000 + + 1 H1 *px -0.0437 + 2 O1 2px -0.9206 + 3 O1 *px -0.0715 + 4 O1 *d1+ -0.0183 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.6895 0.2552 + Occ. No. 2.0000 0.0000 + + 1 H1 1s 0.7810 0.0729 + 2 H1 *s -0.2589 2.0001 + 3 H1 *py -0.0315 -0.0280 + 4 H1 *pz -0.0467 -0.0229 + 5 O1 2py 0.7144 -0.4183 + 6 O1 *py -0.0999 -0.4749 + 7 O1 *d1- 0.0268 -0.0203 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O1 + 1s 1.0770 2.0008 + 2s 0.0000 1.8251 + 2px 0.0000 1.8362 + 2pz 0.0000 1.5388 + 2py 0.0000 1.3358 + *s -0.3176 -0.1547 + *px 0.0215 0.1196 + *pz 0.0271 -0.0319 + *py 0.0367 -0.1716 + *d2+ 0.0000 0.0008 + *d1+ 0.0000 0.0011 + *d0 0.0000 0.0015 + *d1- 0.0000 0.0089 + *d2- 0.0000 0.0000 + Total 0.8447 8.3105 + + N-E 0.1553 -0.3105 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 2.1040 Total= 2.1040 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.2785 + XX= -7.0517 XY= 0.0000 XZ= 0.0000 YY= -4.2175 + YZ= 0.0000 ZZ= -5.5930 + In traceless form (Debye*Ang) + XX= -2.1464 XY= 0.0000 XZ= 0.0000 YY= 2.1049 + YZ= 0.0000 ZZ= 0.0416 +--- Stop Module: scf at Fri Oct 7 14:36:21 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:36:22 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:36:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:20 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81907 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75050 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.114773 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-11 + Threshold for max MO rotation 0.100E-05 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 2 1 -76.02611318 0.00E+00 0.42E-06 1 2 2 0.14E-05* 0.00 0.00 SX NO 0.00 + 2 1 2 1 -76.02611318 -0.19E-11* -0.16E-06 1 2 2 0.47E-06 0.00 0.00 SX NO 0.00 + 3 1 2 1 -76.02611318 -0.24E-12 -0.69E-07 1 2 2 0.23E-06 0.00 0.00 SX NO 0.00 + 4 1 1 1 -76.02611318 -0.71E-13 0.00E+00 1 2 2 0.63E-07 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 1 1 -76.02611318 0.00E+00 0.00E+00 1 2 2 0.63E-07 0.00 0.00 SX NO 0.00 + + Natural orbitals and occupation numbers for root 1 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.02611318 + RASSCF energy for state 1 -76.02611318 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.000E+00 + Max non-diagonal density matrix element 0.000E+00 + Maximum BLB matrix element 0.633E-07 + (orbital pair 1, 2 in symmetry 2) + Norm of electronic gradient 0.118E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.02611318 + + + Molecular orbitals: + ------------------- + + All orbitals are eigenfunctions of the PT2 Fock matrix + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 + Energy -20.5534 -1.3342 -0.5702 + + 1 H1 1s -0.0004 0.4599 0.5074 + 2 H1 *s 0.0008 -0.2162 -0.1947 + 3 H1 *py 0.0008 -0.0511 -0.0457 + 4 H1 *pz 0.0007 -0.0301 0.0089 + 5 O1 1s 1.0004 -0.0076 0.0024 + 6 O1 2s 0.0022 0.8721 -0.3003 + 7 O1 *s -0.0014 -0.1193 -0.1821 + 8 O1 2pz 0.0026 0.1154 0.7887 + 9 O1 *pz -0.0017 -0.0656 -0.0040 + 10 O1 *d0 0.0000 0.0016 0.0181 + 11 O1 *d2+ -0.0001 -0.0027 -0.0045 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy -0.4935 + + 1 H1 *px -0.0437 + 2 O1 2px -0.9206 + 3 O1 *px -0.0715 + 4 O1 *d1+ -0.0183 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy -0.6895 + + 1 H1 1s 0.7810 + 2 H1 *s -0.2589 + 3 H1 *py -0.0315 + 4 H1 *pz -0.0467 + 5 O1 2py 0.7144 + 6 O1 *py -0.0999 + 7 O1 *d1- 0.0268 + + Von Neumann Entropy (Root 1) = 0.00000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O1 + 1s 1.0770 2.0008 + 2s 0.0000 1.8251 + 2px 0.0000 1.8362 + 2pz 0.0000 1.5388 + 2py 0.0000 1.3358 + *s -0.3176 -0.1547 + *px 0.0215 0.1196 + *pz 0.0271 -0.0319 + *py 0.0367 -0.1716 + *d2+ 0.0000 0.0008 + *d1+ 0.0000 0.0011 + *d0 0.0000 0.0015 + *d1- 0.0000 0.0089 + *d2- 0.0000 0.0000 + Total 0.8447 8.3105 + + N-E 0.1553 -0.3105 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 2.1040 Total= 2.1040 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.2785 + XX= -7.0517 XY= 0.0000 XZ= 0.0000 YY= -4.2175 + YZ= 0.0000 ZZ= -5.5930 + In traceless form (Debye*Ang) + XX= -2.1464 XY= 0.0000 XZ= 0.0000 YY= 2.1049 + YZ= 0.0000 ZZ= 0.0416 + Canonical orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:36:22 2016 /rc=0 --- +*** +--- Start Module: motra at Fri Oct 7 14:36:23 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:36:23 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:20 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81907 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75050 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.114773 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.00 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.01 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.00 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.00 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.01 + +--- Stop Module: motra at Fri Oct 7 14:36:23 2016 /rc=0 --- +*** +--- Start Module: ccsdt at Fri Oct 7 14:36:24 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CCSD(T) with 2000 MB of memory + at 14:36:24 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02611318 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143980 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22866266 -0.20254949 -0.20254949 + 2 -76.23370991 -0.20759673 -0.00504724 + 3 -76.23699228 -0.21087910 -0.00328237 + 4 -76.23772545 -0.21161227 -0.00073316 + 5 -76.23801954 -0.21190636 -0.00029409 + 6 -76.23812634 -0.21201317 -0.00010681 + 7 -76.23817000 -0.21205682 -0.00004366 + 8 -76.23818783 -0.21207465 -0.00001783 + 9 -76.23819540 -0.21208222 -0.00000757 + 10 -76.23819865 -0.21208547 -0.00000325 + 11 -76.23820007 -0.21208689 -0.00000142 + 12 -76.23820070 -0.21208752 -0.00000063 + 13 -76.23820099 -0.21208781 -0.00000029 + 14 -76.23820112 -0.21208794 -0.00000013 + 15 -76.23820118 -0.21208800 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23820118 -0.00000006 + Correlation energy : -0.2120880025153 + Reference energy : -76.0261131783099 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02268129 + E2bbbb contribution : -0.02268129 + E2abab contribution : -0.16672541 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0078132334 + 3 0 3 0 5 0 1 0 -0.0074844842 + 3 0 3 0 1 0 1 0 0.0060688053 + 1 0 1 0 6 0 2 0 -0.0051772196 + 3 0 3 0 3 0 1 0 0.0049011856 + Euclidian norm is : 0.0171421266 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0078132334 + 3 0 3 0 5 0 1 0 -0.0074844842 + 3 0 3 0 1 0 1 0 0.0060688053 + 1 0 1 0 6 0 2 0 -0.0051772196 + 3 0 3 0 3 0 1 0 0.0049011856 + Euclidian norm is : 0.0171421266 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0195293042 + 3 2 3 2 3 1 1 1 0.0167792604 + 3 2 3 2 1 1 1 1 -0.0167112613 + 3 1 3 1 1 3 1 2 -0.0155890246 + 3 1 3 1 2 3 1 2 -0.0139836582 + Euclidian norm is : 0.0698598608 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0195293042 + 3 2 3 2 3 1 1 1 0.0167792604 + 3 2 3 2 1 1 1 1 -0.0167112613 + 3 1 3 1 1 3 1 2 -0.0155890246 + 3 1 3 1 2 3 1 2 -0.0139836582 + Euclidian norm is : 0.0698598608 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514185288 + 3 3 3 3 2 2 1 1 -0.0364100276 + 1 1 1 1 3 3 2 2 -0.0344121655 + 3 3 3 3 1 1 1 1 -0.0306933261 + 2 1 2 1 1 3 1 2 -0.0281182386 + Euclidian norm is : 0.2175613780 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2382011808252 + T3 corr. = -0.0031037812700 + CCSD + T3= -76.2413049620952 + T3 energy decomposition into spin parts + Eaaa = -5.303669796437477E-005 + Eaab = -1.498853937020087E-003 + Eabb = -1.498853937020086E-003 + Ebbb = -5.303669796437477E-005 + + + Happy Landing! + +--- Stop Module: ccsdt at Fri Oct 7 14:36:25 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:36:25 2016 +--- Stop Module: alaska at Fri Oct 7 14:36:26 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 14:36:27 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module NUMERICAL_GRADIENT with 2000 MB of memory + at 14:36:27 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Root to use: 1 + Effective number of displacements are 6 + + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:27 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75533 0.81907 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75533 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.078580 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.00 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.01 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.00 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.00 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.01 + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02582946 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143687 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22860780 -0.20277835 -0.20277835 + 2 -76.23362150 -0.20779204 -0.00501369 + 3 -76.23693127 -0.21110182 -0.00330978 + 4 -76.23767106 -0.21184161 -0.00073979 + 5 -76.23796904 -0.21213958 -0.00029797 + 6 -76.23807753 -0.21224807 -0.00010849 + 7 -76.23812201 -0.21229255 -0.00004448 + 8 -76.23814022 -0.21231077 -0.00001821 + 9 -76.23814798 -0.21231852 -0.00000776 + 10 -76.23815132 -0.21232187 -0.00000334 + 11 -76.23815279 -0.21232333 -0.00000147 + 12 -76.23815345 -0.21232399 -0.00000066 + 13 -76.23815374 -0.21232429 -0.00000030 + 14 -76.23815388 -0.21232443 -0.00000014 + 15 -76.23815394 -0.21232449 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23815394 -0.00000006 + Correlation energy : -0.2123244898013 + Reference energy : -76.0258294550847 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02267686 + E2bbbb contribution : -0.02267686 + E2abab contribution : -0.16697077 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0079820913 + 3 0 3 0 5 0 1 0 -0.0075373419 + 3 0 3 0 1 0 1 0 0.0060349291 + 1 0 1 0 6 0 2 0 -0.0052168789 + 3 0 3 0 3 0 1 0 0.0049729878 + Euclidian norm is : 0.0173016224 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0079820913 + 3 0 3 0 5 0 1 0 -0.0075373419 + 3 0 3 0 1 0 1 0 0.0060349291 + 1 0 1 0 6 0 2 0 -0.0052168789 + 3 0 3 0 3 0 1 0 0.0049729878 + Euclidian norm is : 0.0173016224 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0196007294 + 3 2 3 2 1 1 1 1 -0.0167732100 + 3 2 3 2 3 1 1 1 0.0167355290 + 3 1 3 1 1 3 1 2 -0.0156931106 + 3 1 3 1 2 3 1 2 -0.0140410454 + Euclidian norm is : 0.0698850616 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0196007294 + 3 2 3 2 1 1 1 1 -0.0167732100 + 3 2 3 2 3 1 1 1 0.0167355290 + 3 1 3 1 1 3 1 2 -0.0156931106 + 3 1 3 1 2 3 1 2 -0.0140410454 + Euclidian norm is : 0.0698850616 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514333809 + 3 3 3 3 2 2 1 1 -0.0364622267 + 1 1 1 1 3 3 2 2 -0.0345972407 + 3 3 3 3 1 1 1 1 -0.0310107384 + 2 1 2 1 1 3 1 2 -0.0282057725 + Euclidian norm is : 0.2181248005 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2381539448860 + T3 corr. = -0.0031178286830 + CCSD + T3= -76.2412717735690 + T3 energy decomposition into spin parts + Eaaa = -5.298734948015083E-005 + Eaab = -1.505926992018457E-003 + Eabb = -1.505926992018457E-003 + Ebbb = -5.298734948015083E-005 + + + Happy Landing! + + * Points # 1 done. + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:28 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.74567 0.81907 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.74567 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.151174 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.01 0.00 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.00 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.01 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.01TOTAL I/O TIME(SEC) 0.01 + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02632866 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143687 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22865083 -0.20232217 -0.20232217 + 2 -76.23373103 -0.20740237 -0.00508020 + 3 -76.23698641 -0.21065775 -0.00325537 + 4 -76.23771303 -0.21138437 -0.00072662 + 5 -76.23800332 -0.21167466 -0.00029029 + 6 -76.23810847 -0.21177981 -0.00010516 + 7 -76.23815133 -0.21182267 -0.00004286 + 8 -76.23816878 -0.21184012 -0.00001745 + 9 -76.23817617 -0.21184751 -0.00000738 + 10 -76.23817933 -0.21185067 -0.00000316 + 11 -76.23818071 -0.21185205 -0.00000138 + 12 -76.23818132 -0.21185266 -0.00000061 + 13 -76.23818159 -0.21185293 -0.00000027 + 14 -76.23818172 -0.21185306 -0.00000013 + 15 -76.23818178 -0.21185312 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23818178 -0.00000006 + Correlation energy : -0.2118531155590 + Reference energy : -76.0263286607833 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02268570 + E2bbbb contribution : -0.02268570 + E2abab contribution : -0.16648171 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0076478722 + 3 0 3 0 5 0 1 0 -0.0074314683 + 3 0 3 0 1 0 1 0 0.0061023614 + 1 0 1 0 6 0 2 0 -0.0051368528 + 3 0 3 0 3 0 1 0 0.0048294865 + Euclidian norm is : 0.0169867333 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0076478722 + 3 0 3 0 5 0 1 0 -0.0074314683 + 3 0 3 0 1 0 1 0 0.0061023614 + 1 0 1 0 6 0 2 0 -0.0051368528 + 3 0 3 0 3 0 1 0 0.0048294865 + Euclidian norm is : 0.0169867333 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0194539897 + 3 2 3 2 3 1 1 1 0.0168221048 + 3 2 3 2 1 1 1 1 -0.0166492306 + 3 1 3 1 1 3 1 2 -0.0154823221 + 3 1 3 1 2 3 1 2 -0.0139217935 + Euclidian norm is : 0.0698343447 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0194539897 + 3 2 3 2 3 1 1 1 0.0168221048 + 3 2 3 2 1 1 1 1 -0.0166492306 + 3 1 3 1 1 3 1 2 -0.0154823221 + 3 1 3 1 2 3 1 2 -0.0139217935 + Euclidian norm is : 0.0698343447 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514009891 + 3 3 3 3 2 2 1 1 -0.0363553577 + 1 1 1 1 3 3 2 2 -0.0342176394 + 3 3 3 3 1 1 1 1 -0.0303805222 + 2 1 2 1 1 3 1 2 -0.0280256369 + Euclidian norm is : 0.2170039015 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2381817763423 + T3 corr. = -0.0030899961377 + CCSD + T3= -76.2412717724800 + T3 energy decomposition into spin parts + Eaaa = -5.308612837544538E-005 + Eaab = -1.491911940476089E-003 + Eabb = -1.491911940476089E-003 + Ebbb = -5.308612837544538E-005 + + + Happy Landing! + + * Points # 2 done. + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:29 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.82391 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75050 0.82391 + -------------------------------------------- + Nuclear repulsion energy = 9.087198 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.00 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.00 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.00 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.00 + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02580746 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143687 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22862811 -0.20282066 -0.20282066 + 2 -76.23363168 -0.20782423 -0.00500357 + 3 -76.23694154 -0.21113409 -0.00330986 + 4 -76.23767976 -0.21187230 -0.00073821 + 5 -76.23797730 -0.21216984 -0.00029754 + 6 -76.23808552 -0.21227806 -0.00010822 + 7 -76.23812988 -0.21232243 -0.00004436 + 8 -76.23814803 -0.21234058 -0.00001815 + 9 -76.23815576 -0.21234830 -0.00000772 + 10 -76.23815908 -0.21235163 -0.00000332 + 11 -76.23816054 -0.21235309 -0.00000146 + 12 -76.23816119 -0.21235374 -0.00000065 + 13 -76.23816149 -0.21235403 -0.00000029 + 14 -76.23816162 -0.21235417 -0.00000014 + 15 -76.23816169 -0.21235423 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23816169 -0.00000006 + Correlation energy : -0.2123542325334 + Reference energy : -76.0258074556391 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02268679 + E2bbbb contribution : -0.02268679 + E2abab contribution : -0.16698065 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0079405708 + 3 0 3 0 5 0 1 0 -0.0075319889 + 3 0 3 0 1 0 1 0 0.0060844164 + 1 0 1 0 6 0 2 0 -0.0052329111 + 3 0 3 0 3 0 1 0 0.0050037600 + Euclidian norm is : 0.0173016785 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0079405708 + 3 0 3 0 5 0 1 0 -0.0075319889 + 3 0 3 0 1 0 1 0 0.0060844164 + 1 0 1 0 6 0 2 0 -0.0052329111 + 3 0 3 0 3 0 1 0 0.0050037600 + Euclidian norm is : 0.0173016785 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0194433526 + 3 2 3 2 3 1 1 1 0.0167918358 + 3 2 3 2 1 1 1 1 -0.0167858415 + 3 1 3 1 1 3 1 2 -0.0156508928 + 3 1 3 1 2 3 1 2 -0.0139901429 + Euclidian norm is : 0.0699031141 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0194433526 + 3 2 3 2 3 1 1 1 0.0167918358 + 3 2 3 2 1 1 1 1 -0.0167858415 + 3 1 3 1 1 3 1 2 -0.0156508928 + 3 1 3 1 2 3 1 2 -0.0139901429 + Euclidian norm is : 0.0699031141 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514259422 + 3 3 3 3 2 2 1 1 -0.0364847439 + 1 1 1 1 3 3 2 2 -0.0342485746 + 3 3 3 3 1 1 1 1 -0.0311203328 + 2 1 2 1 1 3 1 2 -0.0280353781 + Euclidian norm is : 0.2180967179 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2381616881725 + T3 corr. = -0.0031234479769 + CCSD + T3= -76.2412851361493 + T3 energy decomposition into spin parts + Eaaa = -5.313297955046534E-005 + Eaab = -1.508591008876512E-003 + Eabb = -1.508591008876512E-003 + Ebbb = -5.313297955046534E-005 + + + Happy Landing! + + * Points # 3 done. + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:30 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81424 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75050 0.81424 + -------------------------------------------- + Nuclear repulsion energy = 9.142390 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.00 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.01 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.00 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.01 + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02637652 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143687 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22865754 -0.20228102 -0.20228102 + 2 -76.23374754 -0.20737102 -0.00509000 + 3 -76.23700290 -0.21062637 -0.00325536 + 4 -76.23773106 -0.21135454 -0.00072817 + 5 -76.23802178 -0.21164526 -0.00029071 + 6 -76.23812720 -0.21175067 -0.00010542 + 7 -76.23817017 -0.21179365 -0.00004297 + 8 -76.23818768 -0.21181115 -0.00001751 + 9 -76.23819509 -0.21181857 -0.00000741 + 10 -76.23819827 -0.21182174 -0.00000318 + 11 -76.23819965 -0.21182313 -0.00000139 + 12 -76.23820027 -0.21182375 -0.00000062 + 13 -76.23820055 -0.21182402 -0.00000028 + 14 -76.23820067 -0.21182415 -0.00000013 + 15 -76.23820073 -0.21182421 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23820073 -0.00000006 + Correlation energy : -0.2118242104321 + Reference energy : -76.0263765231502 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02267586 + E2bbbb contribution : -0.02267586 + E2abab contribution : -0.16647249 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0076853986 + 3 0 3 0 5 0 1 0 -0.0074363623 + 3 0 3 0 1 0 1 0 0.0060547037 + 1 0 1 0 6 0 2 0 -0.0051219196 + 3 0 3 0 3 0 1 0 0.0047993479 + Euclidian norm is : 0.0169848785 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0076853986 + 3 0 3 0 5 0 1 0 -0.0074363623 + 3 0 3 0 1 0 1 0 0.0060547037 + 1 0 1 0 6 0 2 0 -0.0051219196 + 3 0 3 0 3 0 1 0 0.0047993479 + Euclidian norm is : 0.0169848785 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0196148518 + 3 2 3 2 3 1 1 1 0.0167663803 + 3 2 3 2 1 1 1 1 -0.0166368538 + 3 1 3 1 1 3 1 2 -0.0155271062 + 3 1 3 1 2 3 1 2 -0.0139750616 + Euclidian norm is : 0.0698167515 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0196148518 + 3 2 3 2 3 1 1 1 0.0167663803 + 3 2 3 2 1 1 1 1 -0.0166368538 + 3 1 3 1 1 3 1 2 -0.0155271062 + 3 1 3 1 2 3 1 2 -0.0139750616 + Euclidian norm is : 0.0698167515 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514093136 + 3 3 3 3 2 2 1 1 -0.0363310637 + 1 1 1 1 3 3 2 2 -0.0345756177 + 3 3 3 3 1 1 1 1 -0.0302734589 + 2 1 2 1 1 3 1 2 -0.0282002963 + Euclidian norm is : 0.2170322842 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2382007335824 + T3 corr. = -0.0030844037010 + CCSD + T3= -76.2412851372834 + T3 energy decomposition into spin parts + Eaaa = -5.294175511749004E-005 + Eaab = -1.489260095383408E-003 + Eabb = -1.489260095383408E-003 + Ebbb = -5.294175511749006E-005 + + + Happy Landing! + + * Points # 4 done. + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:31 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81907 + 2 O1 0.00000 0.00000 0.21525 + 3 H1 0.00000 -0.75050 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.142390 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.01 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.00 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.00 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.01 + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02637652 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143687 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22865754 -0.20228102 -0.20228102 + 2 -76.23374754 -0.20737102 -0.00509000 + 3 -76.23700290 -0.21062637 -0.00325536 + 4 -76.23773106 -0.21135454 -0.00072817 + 5 -76.23802178 -0.21164526 -0.00029071 + 6 -76.23812720 -0.21175067 -0.00010542 + 7 -76.23817017 -0.21179365 -0.00004297 + 8 -76.23818768 -0.21181115 -0.00001751 + 9 -76.23819509 -0.21181857 -0.00000741 + 10 -76.23819827 -0.21182174 -0.00000318 + 11 -76.23819965 -0.21182313 -0.00000139 + 12 -76.23820027 -0.21182375 -0.00000062 + 13 -76.23820055 -0.21182402 -0.00000028 + 14 -76.23820067 -0.21182415 -0.00000013 + 15 -76.23820073 -0.21182421 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23820073 -0.00000006 + Correlation energy : -0.2118242104321 + Reference energy : -76.0263765231503 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02267586 + E2bbbb contribution : -0.02267586 + E2abab contribution : -0.16647249 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0076853986 + 3 0 3 0 5 0 1 0 -0.0074363623 + 3 0 3 0 1 0 1 0 0.0060547037 + 1 0 1 0 6 0 2 0 -0.0051219196 + 3 0 3 0 3 0 1 0 0.0047993479 + Euclidian norm is : 0.0169848785 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0076853986 + 3 0 3 0 5 0 1 0 -0.0074363623 + 3 0 3 0 1 0 1 0 0.0060547037 + 1 0 1 0 6 0 2 0 -0.0051219196 + 3 0 3 0 3 0 1 0 0.0047993479 + Euclidian norm is : 0.0169848785 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0196148518 + 3 2 3 2 3 1 1 1 0.0167663803 + 3 2 3 2 1 1 1 1 -0.0166368538 + 3 1 3 1 1 3 1 2 -0.0155271062 + 3 1 3 1 2 3 1 2 -0.0139750616 + Euclidian norm is : 0.0698167515 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0196148518 + 3 2 3 2 3 1 1 1 0.0167663803 + 3 2 3 2 1 1 1 1 -0.0166368538 + 3 1 3 1 1 3 1 2 -0.0155271062 + 3 1 3 1 2 3 1 2 -0.0139750616 + Euclidian norm is : 0.0698167515 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514093136 + 3 3 3 3 2 2 1 1 -0.0363310637 + 1 1 1 1 3 3 2 2 -0.0345756177 + 3 3 3 3 1 1 1 1 -0.0302734589 + 2 1 2 1 1 3 1 2 -0.0282002963 + Euclidian norm is : 0.2170322842 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2382007335824 + T3 corr. = -0.0030844037010 + CCSD + T3= -76.2412851372834 + T3 energy decomposition into spin parts + Eaaa = -5.294175511748915E-005 + Eaab = -1.489260095383393E-003 + Eabb = -1.489260095383393E-003 + Ebbb = -5.294175511748915E-005 + + + Happy Landing! + + * Points # 5 done. + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:32 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81907 + 2 O1 0.00000 0.00000 0.20559 + 3 H1 0.00000 -0.75050 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.087198 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.01 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.00 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.00 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.01 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.02 + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02580746 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143687 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22862811 -0.20282066 -0.20282066 + 2 -76.23363168 -0.20782423 -0.00500357 + 3 -76.23694154 -0.21113409 -0.00330986 + 4 -76.23767976 -0.21187230 -0.00073821 + 5 -76.23797730 -0.21216984 -0.00029754 + 6 -76.23808552 -0.21227806 -0.00010822 + 7 -76.23812988 -0.21232243 -0.00004436 + 8 -76.23814803 -0.21234058 -0.00001815 + 9 -76.23815576 -0.21234830 -0.00000772 + 10 -76.23815908 -0.21235163 -0.00000332 + 11 -76.23816054 -0.21235309 -0.00000146 + 12 -76.23816119 -0.21235374 -0.00000065 + 13 -76.23816149 -0.21235403 -0.00000029 + 14 -76.23816162 -0.21235417 -0.00000014 + 15 -76.23816169 -0.21235423 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23816169 -0.00000006 + Correlation energy : -0.2123542325334 + Reference energy : -76.0258074556390 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02268679 + E2bbbb contribution : -0.02268679 + E2abab contribution : -0.16698065 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0079405708 + 3 0 3 0 5 0 1 0 -0.0075319889 + 3 0 3 0 1 0 1 0 0.0060844164 + 1 0 1 0 6 0 2 0 -0.0052329111 + 3 0 3 0 3 0 1 0 0.0050037600 + Euclidian norm is : 0.0173016785 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0079405708 + 3 0 3 0 5 0 1 0 -0.0075319889 + 3 0 3 0 1 0 1 0 0.0060844164 + 1 0 1 0 6 0 2 0 -0.0052329111 + 3 0 3 0 3 0 1 0 0.0050037600 + Euclidian norm is : 0.0173016785 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0194433526 + 3 2 3 2 3 1 1 1 0.0167918358 + 3 2 3 2 1 1 1 1 -0.0167858415 + 3 1 3 1 1 3 1 2 -0.0156508928 + 3 1 3 1 2 3 1 2 -0.0139901429 + Euclidian norm is : 0.0699031141 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0194433526 + 3 2 3 2 3 1 1 1 0.0167918358 + 3 2 3 2 1 1 1 1 -0.0167858415 + 3 1 3 1 1 3 1 2 -0.0156508928 + 3 1 3 1 2 3 1 2 -0.0139901429 + Euclidian norm is : 0.0699031141 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514259422 + 3 3 3 3 2 2 1 1 -0.0364847439 + 1 1 1 1 3 3 2 2 -0.0342485746 + 3 3 3 3 1 1 1 1 -0.0311203328 + 2 1 2 1 1 3 1 2 -0.0280353781 + Euclidian norm is : 0.2180967179 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2381616881724 + T3 corr. = -0.0031234479769 + CCSD + T3= -76.2412851361492 + T3 energy decomposition into spin parts + Eaaa = -5.313297955046630E-005 + Eaab = -1.508591008876530E-003 + Eabb = -1.508591008876530E-003 + Ebbb = -5.313297955046629E-005 + + + Happy Landing! + + * Points # 6 done. + gradient set to Zero + gradient set to Zero + gradient set to Zero + + Numerical gradient + --------------------------------------------- + X Y Z + --------------------------------------------- + H1 0.000000 0.000000 0.000000 + O1 0.000000 0.000000 0.000000 + --------------------------------------------- +--- Stop Module: numerical_gradient at Fri Oct 7 14:36:33 2016 /rc=0 --- +--- Module numerical_gradient spent 6 seconds +--- Module auto spent 8 seconds +*** +--- Start Module: slapaf at Fri Oct 7 14:36:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:36:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 16 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.1E-05 + Convergence criterion on step/parameter<=: 0.1E-05 + Convergence criterion on energy change <=: 0.1E-09 + Max norm of step: 0.50E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.24130496 0.00000000 0.000000 0.000000 nrc002 0.000000 nrc002 -76.24130496 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1937E-06 0.4000E-05 Yes + 0.8698E-07 0.1000E-05 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2102E-06 0.6000E-05 Yes + 0.7047E-07 0.1500E-05 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 1 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.000000 1.418238 1.547826 + O1 0.000000 0.000000 0.397630 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.000000 0.750499 0.819074 + O1 0.000000 0.000000 0.210417 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.836477 0.000000 + 3 O1 1.826021 1.826021 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.500999 0.000000 + 3 O1 0.966288 0.966288 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 39.04 + 1 H1 2 H1 3 O1 39.04 + 1 H1 3 O1 2 H1 101.92 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0000 + +--- Stop Module: slapaf at Fri Oct 7 14:36:35 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:36:36 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:36:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + The integrals Generated: Thu Feb 16 16:00:33 2006 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.CC-PVDZ.DUNNING.4S1P.2S1P....... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.CC-PVDZ.DUNNING.9S4P1D.3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.418238 1.547826 0.000000 0.750499 0.819074 + 2 H1 0.000000 -1.418238 1.547826 0.000000 -0.750499 0.819074 + 3 O1 0.000000 0.000000 0.397630 0.000000 0.000000 0.210417 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.836477 0.000000 + 3 O1 1.826021 1.826021 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.500999 0.000000 + 3 O1 0.966288 0.966288 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 39.04 + 1 H1 2 H1 3 O1 39.04 + 1 H1 3 O1 2 H1 101.92 + + + Nuclear Potential Energy 9.11477329 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:36:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:36 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81907 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75050 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.114773 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-11 + Threshold for max MO rotation 0.100E-05 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + File JOBOLD not found -- use JOBIPH. + The MO-coefficients are taken from the file JOBIPH + Title:The RAS/CAS part + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 2 1 -76.02611318 0.00E+00 0.28E-07 1 3 3 -0.82E-07 0.00 0.00 SX NO 0.00 + 2 1 1 1 -76.02611318 0.28E-13 0.00E+00 1 2 2 0.36E-07 0.00 0.00 SX NO 0.00 + 3 1 1 1 -76.02611318 0.00E+00 0.00E+00 1 2 2 0.36E-07 0.00 0.00 SX NO 0.00 + 4 1 1 1 -76.02611318 0.00E+00 0.00E+00 1 2 2 0.36E-07 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 1 1 -76.02611318 0.00E+00 0.00E+00 1 2 2 0.36E-07 0.00 0.00 SX NO 0.00 + + Natural orbitals and occupation numbers for root 1 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 0 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.02611318 + RASSCF energy for state 1 -76.02611318 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.000E+00 + Max non-diagonal density matrix element 0.000E+00 + Maximum BLB matrix element 0.362E-07 + (orbital pair 1, 2 in symmetry 2) + Norm of electronic gradient 0.534E-07 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.02611318 + + + Molecular orbitals: + ------------------- + + All orbitals are eigenfunctions of the PT2 Fock matrix + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 + Energy -20.5534 -1.3342 -0.5702 + + 1 H1 1s -0.0004 0.4599 0.5074 + 2 H1 *s 0.0008 -0.2162 -0.1947 + 3 H1 *py 0.0008 -0.0511 -0.0457 + 4 H1 *pz 0.0007 -0.0301 0.0089 + 5 O1 1s 1.0004 -0.0076 0.0024 + 6 O1 2s 0.0022 0.8721 -0.3003 + 7 O1 *s -0.0014 -0.1193 -0.1821 + 8 O1 2pz 0.0026 0.1154 0.7887 + 9 O1 *pz -0.0017 -0.0656 -0.0040 + 10 O1 *d0 0.0000 0.0016 0.0181 + 11 O1 *d2+ -0.0001 -0.0027 -0.0045 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy -0.4935 + + 1 H1 *px -0.0437 + 2 O1 2px -0.9206 + 3 O1 *px -0.0715 + 4 O1 *d1+ -0.0183 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy -0.6895 + + 1 H1 1s 0.7810 + 2 H1 *s -0.2589 + 3 H1 *py -0.0315 + 4 H1 *pz -0.0467 + 5 O1 2py 0.7144 + 6 O1 *py -0.0999 + 7 O1 *d1- 0.0268 + + Von Neumann Entropy (Root 1) = 0.00000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O1 + 1s 1.0770 2.0008 + 2s 0.0000 1.8251 + 2px 0.0000 1.8362 + 2pz 0.0000 1.5388 + 2py 0.0000 1.3358 + *s -0.3176 -0.1547 + *px 0.0215 0.1196 + *pz 0.0271 -0.0319 + *py 0.0367 -0.1716 + *d2+ 0.0000 0.0008 + *d1+ 0.0000 0.0011 + *d0 0.0000 0.0015 + *d1- 0.0000 0.0089 + *d2- 0.0000 0.0000 + Total 0.8447 8.3105 + + N-E 0.1553 -0.3105 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 2.1040 Total= 2.1040 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.2785 + XX= -7.0517 XY= 0.0000 XZ= 0.0000 YY= -4.2175 + YZ= 0.0000 ZZ= -5.5930 + In traceless form (Debye*Ang) + XX= -2.1464 XY= 0.0000 XZ= 0.0000 YY= 2.1049 + YZ= 0.0000 ZZ= 0.0416 + Canonical orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:36:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * MOTRA INPUT FOR SUBSEQUENT CCSDT CALCULATION * + * * + ************************************************************************************************************************** + + + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:36 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75050 0.81907 + 2 O1 0.00000 0.00000 0.21042 + 3 H1 0.00000 -0.75050 0.81907 + -------------------------------------------- + Nuclear repulsion energy = 9.114773 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 + Number of basis functions: 11 4 7 2 + Frozen orbitals: 1 0 0 0 + Deleted orbitals: 0 0 0 0 + Number of orbitals used: 10 4 7 2 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 11 11 11 11 10 10 10 10 1540 0.00 0.00 + 2 1 2 1 4 11 4 11 4 10 4 10 820 0.00 0.00 + 2 2 1 1 4 4 11 11 4 4 10 10 550 0.00 0.00 + 2 2 2 2 4 4 4 4 4 4 4 4 55 0.00 0.00 + 3 1 3 1 7 11 7 11 7 10 7 10 2485 0.00 0.00 + 3 2 3 2 7 4 7 4 7 4 7 4 406 0.00 0.00 + 3 3 1 1 7 7 11 11 7 7 10 10 1540 0.00 0.00 + 3 3 2 2 7 7 4 4 7 7 4 4 280 0.00 0.00 + 3 3 3 3 7 7 7 7 7 7 7 7 406 0.00 0.01 + 4 1 3 2 2 11 7 4 2 10 7 4 560 0.00 0.00 + 4 1 4 1 2 11 2 11 2 10 2 10 210 0.00 0.00 + 4 2 3 1 2 4 7 11 2 4 7 10 560 0.00 0.00 + 4 2 4 2 2 4 2 4 2 4 2 4 36 0.00 0.00 + 4 3 2 1 2 7 4 11 2 7 4 10 560 0.00 0.00 + 4 3 4 3 2 7 2 7 2 7 2 7 105 0.00 0.00 + 4 4 1 1 2 2 11 11 2 2 10 10 165 0.00 0.00 + 4 4 2 2 2 2 4 4 2 2 4 4 30 0.00 0.00 + 4 4 3 3 2 2 7 7 2 2 7 7 84 0.00 0.00 + 4 4 4 4 2 2 2 2 2 2 2 2 6 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.01 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CCSD(T) with 2000 MB of memory + at 14:36:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + RHF closed shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 1 0 0 0 + Deleted orbitals 0 0 0 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 0 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 0 + Number of secondary orbitals 19 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a closed shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 2 3 4 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 1 1 0 + Active orbitals 0 0 0 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + SCF energy: -76.02611318 + ----------- + + Required WRK size-sum : 6530 + Warning!!!, typden is incompatible with SA + type of denominators changed to 2 - Orb. energies + + **************************************************************************************************************** + * The Coupled Cluster part * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 1 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + Total no. of orbitals 10 4 7 2 + No. of occupied orbitals with alpha spin 2 1 1 0 + No. of occupied orbitals with beta spin 2 1 1 0 + No. of virtual orbitals with alpha spin 8 3 6 2 + No. of virtual orbitals with beta spin 8 3 6 2 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators diagonal Fock matrix elements + energy convergence criterium 0.00000010000000 + + DIIS EXTRAPOLATION USED : NO + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 13846 + Max Size 262143967 + Final Work space requirements : 15226 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -76.22866266 -0.20254948 -0.20254948 + 2 -76.23370991 -0.20759673 -0.00504724 + 3 -76.23699228 -0.21087910 -0.00328237 + 4 -76.23772545 -0.21161227 -0.00073316 + 5 -76.23801954 -0.21190636 -0.00029409 + 6 -76.23812634 -0.21201316 -0.00010681 + 7 -76.23817000 -0.21205682 -0.00004366 + 8 -76.23818783 -0.21207465 -0.00001783 + 9 -76.23819540 -0.21208222 -0.00000757 + 10 -76.23819865 -0.21208547 -0.00000325 + 11 -76.23820007 -0.21208689 -0.00000142 + 12 -76.23820070 -0.21208752 -0.00000063 + 13 -76.23820099 -0.21208781 -0.00000029 + 14 -76.23820112 -0.21208794 -0.00000013 + 15 -76.23820118 -0.21208800 -0.00000006 + Convergence after 16 Iterations + + + Total energy (diff) : -76.23820118 -0.00000006 + Correlation energy : -0.2120880006535 + Reference energy : -76.0261131802314 + E1aa contribution : 0.00000000 + E1bb contribution : 0.00000000 + E2aaaa contribution : -0.02268129 + E2bbbb contribution : -0.02268129 + E2abab contribution : -0.16672541 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0078132336 + 3 0 3 0 5 0 1 0 -0.0074844846 + 3 0 3 0 1 0 1 0 0.0060688013 + 1 0 1 0 6 0 2 0 -0.0051772192 + 3 0 3 0 3 0 1 0 0.0049011858 + Euclidian norm is : 0.0171421255 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 2 0 -0.0078132336 + 3 0 3 0 5 0 1 0 -0.0074844846 + 3 0 3 0 1 0 1 0 0.0060688013 + 1 0 1 0 6 0 2 0 -0.0051772192 + 3 0 3 0 3 0 1 0 0.0049011858 + Euclidian norm is : 0.0171421255 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0195293078 + 3 2 3 2 3 1 1 1 0.0167792589 + 3 2 3 2 1 1 1 1 -0.0167112613 + 3 1 3 1 1 3 1 2 -0.0155890257 + 3 1 3 1 2 3 1 2 -0.0139836590 + Euclidian norm is : 0.0698598603 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 1 2 1 1 3 1 2 -0.0195293078 + 3 2 3 2 3 1 1 1 0.0167792589 + 3 2 3 2 1 1 1 1 -0.0167112613 + 3 1 3 1 1 3 1 2 -0.0155890257 + 3 1 3 1 2 3 1 2 -0.0139836590 + Euclidian norm is : 0.0698598603 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 2 2 2 2 1 1 1 1 -0.0514185283 + 3 3 3 3 2 2 1 1 -0.0364100272 + 1 1 1 1 3 3 2 2 -0.0344121736 + 3 3 3 3 1 1 1 1 -0.0306933244 + 2 1 2 1 1 3 1 2 -0.0281182424 + Euclidian norm is : 0.2175613776 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 10 4 7 2 + NOA 2 1 1 0 + NOB 2 1 1 0 + NVA 8 3 6 2 + NVB 8 3 6 2 + + NUMBER OF IRREPS : 4 + MULTIPLICITY : 1 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 14871 + Allocation of work space : Done + CCSD = -76.2382011808849 + T3 corr. = -0.0031037811404 + CCSD + T3= -76.2413049620253 + T3 energy decomposition into spin parts + Eaaa = -5.303669485176984E-005 + Eaab = -1.498853875334597E-003 + Eabb = -1.498853875334597E-003 + Ebbb = -5.303669485176984E-005 + + + Happy Landing! + +--- Stop Module: last_energy at Fri Oct 7 14:36:38 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:36:39 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:36:39 2016 /rc=0 --- diff --git a/test/examples/test041.input.out b/test/examples/test041.input.out new file mode 100644 index 0000000000000000000000000000000000000000..184773c26a17efb2cd980ec3b5540b83cb2bd537 --- /dev/null +++ b/test/examples/test041.input.out @@ -0,0 +1,945 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test041.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test041.input.28627 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:36:39 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Title + The integrals Generated: Thu Feb 16 16:00:33 2006 + Symmetry + X Y + Basis Set + H.cc-pVDZ.Dunning.4s1p.2s1p.. + H1 0.000000 1.430201 1.545520 + End of Basis Set + Basis Set + O.cc-pVDZ.Dunning.9s4p1d.3s2p1d. + O1 0.000000 0.000000 0.402242 + End of Basis Set + &SCF &End + Title + The SCF part + Charge + 0 + KSDFT + B3LYP5 + &Alaska &End + Numerical + Delta + 0.005 + &SLAPAF &END + Iterations + 10 + MaxStep + 0.5 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:36:39 2016 +--- Start Module: seward at Fri Oct 7 14:36:39 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:39 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + The integrals Generated: Thu Feb 16 16:00:33 2006 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.CC-PVDZ.DUNNING.4S1P.2S1P....... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.CC-PVDZ.DUNNING.9S4P1D.3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.430201 1.545520 0.000000 0.756830 0.817854 + 2 H1 0.000000 -1.430201 1.545520 0.000000 -0.756830 0.817854 + 3 O1 0.000000 0.000000 0.402242 0.000000 0.000000 0.212857 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.860402 0.000000 + 3 O1 1.831000 1.831000 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.513660 0.000000 + 3 O1 0.968923 0.968923 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 38.64 + 1 H1 2 H1 3 O1 38.64 + 1 H1 3 O1 2 H1 102.72 + + + Nuclear Potential Energy 9.08799750 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + +--- Stop Module: seward at Fri Oct 7 14:36:40 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:36:41 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:36:41 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:40 2016 + + + Title: + The SCF part + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75683 0.81785 + 2 O1 0.00000 0.00000 0.21286 + 3 H1 0.00000 -0.75683 0.81785 + -------------------------------------------- + Nuclear repulsion energy = 9.087998 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 7 2 + Number of basis functions 11 4 7 2 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + B3LYP5 iterations: Energy and convergence statistics + +Iter Tot. B3LYP5 One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.18858113 -130.57097368 45.29439504 0.00E+00 0.34E+00* 0.16E+00* 0.43E+01 0.40E+02 NoneDa 0. + 2 -76.35227797 -129.71775420 44.27747873 -0.16E+00* 0.15E+00* 0.79E-01* 0.33E+01 0.69E+00 Damp 0. + 3 -76.35102959 -131.84339817 46.40437108 0.12E-02* 0.28E-01* 0.43E-01* 0.11E+01 0.83E+00 Damp 0. + 4 -76.38291465 -130.55286681 45.08195466 -0.32E-01* 0.16E-01* 0.43E-01* 0.28E+00 0.12E+00 QNRc2D 0. + 5 -76.38347226 -130.53394957 45.06247981 -0.56E-03* 0.31E-02* 0.44E-02* 0.11E+00 0.30E-01 QNRc2D 0. + 6 -76.38348141 -130.55741228 45.08593336 -0.92E-05* 0.60E-03* 0.13E-02* 0.14E-01 0.91E-02 QNRc2D 0. + 7 -76.38348227 -130.55601549 45.08453571 -0.86E-06* 0.61E-04* 0.84E-04 0.71E-02 0.71E-03 QNRc2D 0. + 8 -76.38348228 -130.55609649 45.08461671 -0.11E-07* 0.23E-05 0.12E-04 0.74E-03 0.64E-04 QNRc2D 0. + 9 -76.38348228 -130.55609682 45.08461703 -0.18E-10 0.29E-06 0.17E-06 0.23E-04 0.10E-05 QNRc2D 0. + + Convergence after 9 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -76.3834822849 + One-electron energy -130.5560968188 + Two-electron energy 45.0846170305 + Nuclear repulsion energy 9.0879975035 + Kinetic energy (interpolated) 76.0240612073 + Virial theorem 1.0047277279 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000001685 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -19.1211 -0.9883 -0.3639 0.0521 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0009 0.4876 0.4914 -0.2586 + 2 H1 *s 0.0018 -0.2225 -0.1752 -0.9513 + 3 H1 *py 0.0013 -0.0516 -0.0354 -0.0039 + 4 H1 *pz 0.0012 -0.0273 0.0205 0.0057 + 5 O1 1s 1.0026 -0.0059 0.0076 -0.0307 + 6 O1 2s 0.0149 0.8699 -0.3286 0.2489 + 7 O1 *s -0.0129 -0.1448 -0.1937 0.7508 + 8 O1 2pz 0.0029 0.1676 0.7919 0.3654 + 9 O1 *pz -0.0021 -0.0843 -0.0163 0.1507 + 10 O1 *d0 0.0000 0.0025 0.0184 0.0087 + 11 O1 *d2+ -0.0004 -0.0044 -0.0019 -0.0042 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 + Energy -0.2842 + Occ. No. 2.0000 + + 1 H1 *px -0.0462 + 2 O1 2px -0.9278 + 3 O1 *px -0.0616 + 4 O1 *d1+ -0.0193 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.5032 0.1280 + Occ. No. 2.0000 0.0000 + + 1 H1 1s -0.7884 0.2526 + 2 H1 *s 0.2341 1.7183 + 3 H1 *py 0.0213 -0.0029 + 4 H1 *pz 0.0400 0.0036 + 5 O1 2py -0.7337 -0.5407 + 6 O1 *py 0.1358 -0.3642 + 7 O1 *d1- -0.0234 -0.0102 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O1 + 1s 1.0942 2.0053 + 2s 0.0000 1.8433 + 2px 0.0000 1.8507 + 2pz 0.0000 1.5603 + 2py 0.0000 1.3689 + *s -0.3081 -0.1826 + *px 0.0227 0.1027 + *pz 0.0265 -0.0651 + *py 0.0334 -0.2321 + *d2+ 0.0000 0.0007 + *d1+ 0.0000 0.0012 + *d0 0.0000 0.0016 + *d1- 0.0000 0.0075 + *d2- 0.0000 0.0000 + Total 0.8687 8.2625 + + N-E 0.1313 -0.2625 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.9372 Total= 1.9372 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.2806 + XX= -7.0022 XY= 0.0000 XZ= 0.0000 YY= -4.3369 + YZ= 0.0000 ZZ= -5.6723 + In traceless form (Debye*Ang) + XX= -1.9976 XY= 0.0000 XZ= 0.0000 YY= 2.0003 + YZ= 0.0000 ZZ= -0.0027 +--- Stop Module: scf at Fri Oct 7 14:36:42 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:36:43 2016 +--- Stop Module: alaska at Fri Oct 7 14:36:43 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 14:36:44 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module NUMERICAL_GRADIENT with 2000 MB of memory + at 14:36:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Root to use: 1 + Effective number of displacements are 6 + + * Points # 1 done. + * Points # 2 done. + * Points # 3 done. + * Points # 4 done. + * Points # 5 done. + * Points # 6 done. + gradient set to Zero + gradient set to Zero + gradient set to Zero + + Numerical gradient + --------------------------------------------- + X Y Z + --------------------------------------------- + H1 0.000000 0.000002 0.000001 + O1 0.000000 0.000000 -0.000003 + --------------------------------------------- +--- Stop Module: numerical_gradient at Fri Oct 7 14:36:49 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 14:36:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:36:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 10 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.50E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.38348228 0.00000000 0.000005-0.000003 nrc001 -0.000005 nrc002 -76.38348228 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.3448E-05 0.1200E-02 Yes + 0.3276E-05 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.4205E-05 0.1800E-02 Yes + 0.2925E-05 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 1 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.000000 1.430197 1.545520 + O1 0.000000 0.000000 0.402243 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.000000 0.756828 0.817854 + O1 0.000000 0.000000 0.212858 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.860394 0.000000 + 3 O1 1.830996 1.830996 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.513655 0.000000 + 3 O1 0.968921 0.968921 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 38.64 + 1 H1 2 H1 3 O1 38.64 + 1 H1 3 O1 2 H1 102.72 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0000 + +--- Stop Module: slapaf at Fri Oct 7 14:36:50 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:36:51 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:36:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + The integrals Generated: Thu Feb 16 16:00:33 2006 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.CC-PVDZ.DUNNING.4S1P.2S1P....... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.CC-PVDZ.DUNNING.9S4P1D.3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.430197 1.545520 0.000000 0.756828 0.817854 + 2 H1 0.000000 -1.430197 1.545520 0.000000 -0.756828 0.817854 + 3 O1 0.000000 0.000000 0.402243 0.000000 0.000000 0.212858 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.860394 0.000000 + 3 O1 1.830996 1.830996 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.513655 0.000000 + 3 O1 0.968921 0.968921 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 38.64 + 1 H1 2 H1 3 O1 38.64 + 1 H1 3 O1 2 H1 102.72 + + + Nuclear Potential Energy 9.08801660 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:36:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:52 2016 + + + Title: + The SCF part + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75683 0.81785 + 2 O1 0.00000 0.00000 0.21286 + 3 H1 0.00000 -0.75683 0.81785 + -------------------------------------------- + Nuclear repulsion energy = 9.088017 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 7 2 + Number of basis functions 11 4 7 2 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + B3LYP5 iterations: Energy and convergence statistics + +Iter Tot. B3LYP5 One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.38348229 -130.55612797 45.08462908 0.00E+00 0.17E-05 0.62E-06 0.55E+01 0.40E+02 NoneDa 0. + 2 -76.38348229 -130.55613566 45.08463677 -0.19E-11 0.62E-06 0.31E-06 0.18E-04 0.32E-05 Damp 0. + + Convergence after 2 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -76.3834822850 + One-electron energy -130.5561356635 + Two-electron energy 45.0846367738 + Nuclear repulsion energy 9.0880166047 + Kinetic energy (interpolated) 76.0240714402 + Virial theorem 1.0047275927 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000006197 + Max non-diagonal Fock matrix element 0.0000003065 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -19.1211 -0.9883 -0.3639 0.0521 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0009 0.4877 0.4914 -0.2586 + 2 H1 *s 0.0018 -0.2225 -0.1752 -0.9513 + 3 H1 *py 0.0013 -0.0516 -0.0354 -0.0039 + 4 H1 *pz 0.0012 -0.0273 0.0205 0.0057 + 5 O1 1s 1.0026 -0.0059 0.0076 -0.0307 + 6 O1 2s 0.0149 0.8699 -0.3286 0.2489 + 7 O1 *s -0.0129 -0.1448 -0.1937 0.7508 + 8 O1 2pz 0.0029 0.1676 0.7919 0.3654 + 9 O1 *pz -0.0021 -0.0843 -0.0163 0.1507 + 10 O1 *d0 0.0000 0.0025 0.0184 0.0087 + 11 O1 *d2+ -0.0004 -0.0044 -0.0019 -0.0042 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 + Energy -0.2842 + Occ. No. 2.0000 + + 1 H1 *px -0.0462 + 2 O1 2px -0.9278 + 3 O1 *px -0.0616 + 4 O1 *d1+ -0.0193 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.5032 0.1280 + Occ. No. 2.0000 0.0000 + + 1 H1 1s -0.7884 0.2526 + 2 H1 *s 0.2341 1.7183 + 3 H1 *py 0.0213 -0.0029 + 4 H1 *pz 0.0400 0.0036 + 5 O1 2py -0.7337 -0.5407 + 6 O1 *py 0.1358 -0.3642 + 7 O1 *d1- -0.0234 -0.0102 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O1 + 1s 1.0942 2.0053 + 2s 0.0000 1.8433 + 2px 0.0000 1.8507 + 2pz 0.0000 1.5603 + 2py 0.0000 1.3689 + *s -0.3081 -0.1826 + *px 0.0227 0.1027 + *pz 0.0265 -0.0651 + *py 0.0334 -0.2321 + *d2+ 0.0000 0.0007 + *d1+ 0.0000 0.0012 + *d0 0.0000 0.0016 + *d1- 0.0000 0.0075 + *d2- 0.0000 0.0000 + Total 0.8687 8.2625 + + N-E 0.1313 -0.2625 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.9372 Total= 1.9372 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.2806 + XX= -7.0022 XY= 0.0000 XZ= 0.0000 YY= -4.3369 + YZ= 0.0000 ZZ= -5.6723 + In traceless form (Debye*Ang) + XX= -1.9976 XY= 0.0000 XZ= 0.0000 YY= 2.0003 + YZ= 0.0000 ZZ= -0.0027 +--- Stop Module: last_energy at Fri Oct 7 14:36:52 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:36:53 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:36:53 2016 /rc=0 --- diff --git a/test/examples/test042.input.out b/test/examples/test042.input.out new file mode 100644 index 0000000000000000000000000000000000000000..83a6c41a61b66c14c44e08d0b436820dd93d46da --- /dev/null +++ b/test/examples/test042.input.out @@ -0,0 +1,593 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test042.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test042.input.8243 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:36:53 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + BeO molecule + Symmetry + xy x + Basis set + Be.ano-s...3s2p1d. + Be 0.000000 0.000000 0.000000 Angstrom + End of basis + Basis set + O.ano-s...3s2p1d. + O 0.000000 0.000000 1.401400 Angstrom + End of basis + &SCF &END + UHF + KSDFT + BLYP + Occupied + 4 1 0 1 + 4 1 0 1 + DiisThreshold + 0.02 + c1diis + HLgap + 0.2 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:36:54 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:54 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + BeO molecule + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the z-axis + Reflection in the yz-plane + + + Character Table for C2v + + E C2(z) s(yz) s(xz) + a1 1 1 1 1 z + b2 1 -1 1 -1 y, yz, Rx + a2 1 1 -1 -1 xy, Rz, I + b1 1 -1 -1 1 x, xz, Ry + + Unitary symmetry adaptation + + + Basis set label:BE.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 4.000000 au + Associated Actual Charge 4.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 4 2 X + d 3 1 X + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 BE 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 2.648262 0.000000 0.000000 1.401400 + + + Nuclear Potential Energy 12.08339571 au + + + Basis set specifications : + Symmetry species a1 b2 a2 b1 + Basis functions 14 6 2 6 + +--- Stop Module: seward at Fri Oct 7 14:36:54 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:36:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:36:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Minimum HOMO-LUMO gap 0.200E+00 +Input section + Header of the integral files: + BeO molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:54 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 BE 0.00000 0.00000 0.00000 + 2 O 0.00000 0.00000 1.40140 + -------------------------------------------- + Nuclear repulsion energy = 12.083396 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b2 a2 b1 + Frozen orbitals 0 0 0 0 + Occupied orbitals alpha 4 1 0 1 + Occupied orbitals beta 4 1 0 1 + Secondary orbitals alpha 10 5 2 5 + Secondary orbitals beta 10 5 2 5 + Deleted orbitals 0 0 0 0 + Total number of orbitals 14 6 2 6 + Number of basis functions 14 6 2 6 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional USCF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.20E-01 + Threshold at which QNR/C2DIIS is turned on 0.00E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: UHFORB + + Detected guessorb starting orbitals + + +Convergence information + UHF BLYP iterations: Energy and convergence statistics + +Iter Tot. BLYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -89.39896818 -163.68886871 62.20650482 0.00E+00 0.24E+00* 0.21E+00* 0.49E+01 0.39E+02 NoneDa 0. + 2 -89.66535585 -154.71690048 52.96814892 -0.27E+00* 0.14E+00* 0.94E-01* 0.23E+01 0.34E+01 Damp 0. + 3 -89.84769013 -157.10947774 55.17839190 -0.18E+00* 0.70E-01* 0.31E-01* 0.14E+01 0.63E+00 Damp 0. + 4 -89.90550954 -159.27234608 57.28344083 -0.58E-01* 0.43E-01* 0.16E-01* 0.37E+00 0.32E+00 Damp 0. + 5 -89.89571374 -157.91785998 55.93875052 0.98E-02* 0.33E-01* 0.40E-02* 0.23E+00 0.50E+00 Damp 0. + 6 -89.90060270 -158.13218264 56.14818423 -0.49E-02* 0.26E-01* 0.38E-02* 0.16E+00 0.29E+00 Damp 0. + 7 -89.90444051 -158.36381617 56.37597995 -0.38E-02* 0.18E-01* 0.43E-02* 0.13E+00 0.19E+00 Damp 0. + 8 -89.90716482 -158.63349746 56.64293693 -0.27E-02* 0.58E-02* 0.21E-02* 0.11E+00 0.83E-01 c1Diis 0. + 9 -89.90783115 -158.77715726 56.78593040 -0.67E-03* 0.13E-02* 0.14E-02* 0.30E-01 0.38E-01 c1Diis 0. + 10 -89.90803796 -158.88507131 56.89363763 -0.21E-03* 0.20E-02* 0.62E-03* 0.14E-01 0.42E-02 c1Diis 0. + 11 -89.90805490 -158.89404126 56.90259064 -0.17E-04* 0.89E-03* 0.53E-03* 0.77E-02 0.32E-02 c1Diis 0. + 12 -89.90806167 -158.90912855 56.91767117 -0.68E-05* 0.67E-03* 0.32E-03* 0.50E-02 0.31E-02 c1Diis 0. + 13 -89.90806392 -158.90698505 56.91552542 -0.22E-05* 0.18E-03* 0.13E-03 0.28E-02 0.58E-03 c1Diis 0. + 14 -89.90806426 -158.90297408 56.91151411 -0.34E-06* 0.18E-03* 0.89E-04 0.15E-02 0.19E-02 c1Diis 0. + 15 -89.90806453 -158.90397879 56.91251854 -0.27E-06* 0.21E-03* 0.53E-04 0.11E-02 0.13E-02 c1Diis 0. + 16 -89.90806461 -158.90398886 56.91252854 -0.71E-07* 0.14E-03* 0.46E-04 0.12E-02 0.15E-02 c1Diis 0. + 17 -89.90806472 -158.90474330 56.91328287 -0.11E-06* 0.49E-04 0.46E-04 0.71E-03 0.11E-02 c1Diis 0. + 18 -89.90806484 -158.90649573 56.91503518 -0.12E-06* 0.38E-04 0.35E-04 0.44E-03 0.38E-03 c1Diis 0. + 19 -89.90806487 -158.90807908 56.91661850 -0.32E-07* 0.57E-04 0.20E-04 0.28E-03 0.23E-03 c1Diis 0. + 20 -89.90806488 -158.90837344 56.91691285 -0.36E-08* 0.38E-04 0.65E-05 0.25E-03 0.22E-03 c1Diis 0. + 21 -89.90806488 -158.90814792 56.91668733 -0.35E-08* 0.20E-04 0.46E-05 0.23E-03 0.63E-04 c1Diis 0. + 22 -89.90806488 -158.90814912 56.91668853 -0.76E-09 0.17E-04 0.36E-05 0.13E-03 0.75E-04 c1Diis 0. + + Convergence after 22 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -89.9080648797 + One-electron energy -158.9081491238 + Two-electron energy 56.9166885331 + Nuclear repulsion energy 12.0833957110 + Kinetic energy (interpolated) 89.3578040128 + Virial theorem 1.0061579498 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000170195 + Max non-diagonal Fock matrix element 0.0000035549 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (alpha) + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -18.7290 -3.9358 -0.7639 -0.2591 -0.1841 0.0701 0.1376 0.2952 0.3026 + Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 BE 1s 0.0018 0.9994 -0.0544 -0.0698 -0.0258 0.0272 0.0336 -0.2444 0.0000 + 2 BE 2s 0.0061 0.0091 0.1196 0.3868 -0.7763 0.4886 0.1300 -0.8923 0.0000 + 3 BE 3s -0.0002 -0.0079 -0.0227 -0.0596 -0.0710 0.1996 0.8605 -0.1410 0.0000 + 4 BE 2pz 0.0041 -0.0027 0.1177 0.0486 0.5637 0.8143 0.1965 -0.5251 0.0000 + 5 BE 3pz -0.0001 0.0024 -0.0464 -0.0931 -0.0481 0.6050 -0.4808 -0.2494 0.0000 + 6 BE 3d0 0.0011 0.0001 0.0374 0.0118 0.0034 -0.2459 -0.0405 -0.8745 0.0000 + 7 BE 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9949 + 8 O 1s 0.9993 -0.0007 -0.0203 -0.0219 -0.0075 -0.0520 -0.0176 0.1559 0.0000 + 9 O 2s -0.0021 0.0020 0.8607 -0.3466 -0.0300 -0.5201 -0.1585 1.0387 0.0000 + 10 O 3s -0.0078 0.0002 -0.0263 -0.0536 -0.0339 -0.1043 -0.0490 0.4256 0.0000 + 11 O 2pz 0.0020 -0.0027 -0.0984 -0.7846 -0.3411 0.0266 0.0045 -0.0738 0.0000 + 12 O 3pz 0.0024 0.0015 0.0298 0.0190 0.0097 -0.0654 0.0504 -0.6904 0.0000 + 13 O 3d0 -0.0007 0.0025 0.0126 0.0192 0.0077 0.0221 -0.0118 0.0353 0.0000 + 14 O 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 3 + Energy -0.2199 -0.0245 0.1910 + Occ. No. 1.0000 0.0000 0.0000 + + 1 BE 2py -0.3298 1.0164 -0.1349 + 2 BE 3py 0.0464 0.2248 0.9748 + 3 BE 3d1- -0.0476 -0.1452 0.0974 + 4 O 2py -0.8286 -0.5441 0.0580 + 5 O 3py 0.0045 -0.1164 0.0126 + 6 O 3d1- 0.0182 -0.0055 0.0193 + + Molecular orbitals for symmetry species 3: a2 + + Orbital 1 + Energy 0.3026 + Occ. No. 0.0000 + + 1 BE 3d2- -0.9949 + 2 O 3d2- -0.0236 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 + Energy -0.2199 -0.0245 0.1910 + Occ. No. 1.0000 0.0000 0.0000 + + 1 BE 2px -0.3298 1.0164 -0.1349 + 2 BE 3px 0.0464 0.2248 0.9748 + 3 BE 3d1+ -0.0476 -0.1452 0.0974 + 4 O 2px -0.8286 -0.5441 0.0580 + 5 O 3px 0.0045 -0.1164 0.0126 + 6 O 3d1+ 0.0182 -0.0055 0.0193 + + + LoProp Charges per center + + + BE O + Nuclear 4.0000 8.0000 + Electronic -2.7457 -9.2543 + + Total 1.2543 -1.2543 + + Natural Bond Order Analysis + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: UKS-DFT orbitals (beta) + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -18.7290 -3.9358 -0.7639 -0.2591 -0.1841 0.0701 0.1376 0.2952 0.3026 + Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 BE 1s -0.0018 -0.9994 0.0544 0.0698 -0.0258 0.0272 0.0336 -0.2444 0.0000 + 2 BE 2s -0.0061 -0.0091 -0.1196 -0.3868 -0.7763 0.4886 0.1300 -0.8923 0.0000 + 3 BE 3s 0.0002 0.0079 0.0227 0.0596 -0.0710 0.1996 0.8605 -0.1410 0.0000 + 4 BE 2pz -0.0041 0.0027 -0.1177 -0.0486 0.5637 0.8143 0.1965 -0.5251 0.0000 + 5 BE 3pz 0.0001 -0.0024 0.0464 0.0931 -0.0481 0.6050 -0.4808 -0.2494 0.0000 + 6 BE 3d0 -0.0011 -0.0001 -0.0374 -0.0118 0.0034 -0.2459 -0.0405 -0.8745 0.0000 + 7 BE 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9949 + 8 O 1s -0.9993 0.0007 0.0203 0.0219 -0.0075 -0.0520 -0.0176 0.1559 0.0000 + 9 O 2s 0.0021 -0.0020 -0.8607 0.3466 -0.0300 -0.5201 -0.1585 1.0387 0.0000 + 10 O 3s 0.0078 -0.0002 0.0263 0.0536 -0.0339 -0.1043 -0.0490 0.4256 0.0000 + 11 O 2pz -0.0020 0.0027 0.0984 0.7846 -0.3411 0.0266 0.0045 -0.0738 0.0000 + 12 O 3pz -0.0024 -0.0015 -0.0298 -0.0190 0.0097 -0.0654 0.0504 -0.6904 0.0000 + 13 O 3d0 0.0007 -0.0025 -0.0126 -0.0192 0.0077 0.0221 -0.0118 0.0353 0.0000 + 14 O 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 3 + Energy -0.2199 -0.0245 0.1910 + Occ. No. 1.0000 0.0000 0.0000 + + 1 BE 2py -0.3298 1.0164 -0.1349 + 2 BE 3py 0.0464 0.2248 0.9748 + 3 BE 3d1- -0.0476 -0.1452 0.0974 + 4 O 2py -0.8286 -0.5441 0.0580 + 5 O 3py 0.0045 -0.1164 0.0126 + 6 O 3d1- 0.0182 -0.0055 0.0193 + + Molecular orbitals for symmetry species 3: a2 + + Orbital 1 + Energy 0.3026 + Occ. No. 0.0000 + + 1 BE 3d2- -0.9949 + 2 O 3d2- -0.0236 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 + Energy -0.2199 -0.0245 0.1910 + Occ. No. 1.0000 0.0000 0.0000 + + 1 BE 2px -0.3298 1.0164 -0.1349 + 2 BE 3px 0.0464 0.2248 0.9748 + 3 BE 3d1+ -0.0476 -0.1452 0.0974 + 4 O 2px -0.8286 -0.5441 0.0580 + 5 O 3px 0.0045 -0.1164 0.0126 + 6 O 3d1+ 0.0182 -0.0055 0.0193 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per centre and basis function type + --------------------------------------------------- + + BE O + alpha beta alpha beta + 1s 1.0001 1.0001 0.9994 0.9994 + 2s 0.2202 0.2202 0.9037 0.9037 + 2px 0.1936 0.1936 0.7858 0.7858 + 2pz 0.0646 0.0646 0.7488 0.7488 + 2py 0.1936 0.1936 0.7858 0.7858 + 3s 0.0180 0.0180 -0.0065 -0.0065 + 3px 0.0007 0.0007 -0.0008 -0.0008 + 3pz 0.0393 0.0393 -0.0034 -0.0034 + 3py 0.0007 0.0007 -0.0008 -0.0008 + 3d2+ 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0188 0.0188 0.0019 0.0019 + 3d0 0.0139 0.0139 0.0019 0.0019 + 3d1- 0.0188 0.0188 0.0019 0.0019 + 3d2- 0.0000 0.0000 0.0000 0.0000 + Total 1.7824 1.7824 4.2176 4.2176 + Total 3.5648 8.4352 + + Charge 0.4352 -0.4352 + + Total electronic charge= 12.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + BE O + Nuclear 4.0000 8.0000 + Electronic -2.7457 -9.2543 + + Total 1.2543 -1.2543 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + BE :E O :E 3.000 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 1.889 lone pair electrons. + NBO located 6.000 electrons involved in 1 bonds. + The remaining 0.111 electrons are to be considered as diffuse + + + + Molecular orbitals: + ------------------- + + Title: Natural orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -0.2625 -18.7289 -3.9357 -0.7607 0.4435 0.2063 0.3510 0.3026 1.4538 1.9639 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 BE 1s -0.0595 -0.0017 -0.9999 -0.0577 -0.0046 0.1031 0.0039 0.0000 -0.8077 0.0000 + 2 BE 2s 0.3761 -0.0066 -0.0067 0.1501 0.0542 0.3139 0.4326 0.0000 -2.9960 0.0000 + 3 BE 3s -0.0576 0.0003 0.0076 -0.0274 0.5989 -0.6617 0.1522 0.0000 0.1066 0.0000 + 4 BE 2pz 0.0390 -0.0040 0.0032 0.1212 -0.6907 -0.0350 0.8833 0.0000 -2.2133 0.0000 + 5 BE 3pz -0.0891 0.0002 -0.0030 -0.0537 0.3249 0.4781 0.7830 0.0000 0.4759 0.0000 + 6 BE 3d0 0.0088 -0.0011 0.0000 0.0382 -0.3455 0.3887 -0.2385 0.0000 -1.1340 0.0000 + 7 BE 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9949 0.0000 0.2302 + 8 O 1s -0.0221 -0.9993 0.0005 -0.0207 0.0826 -0.0451 -0.0558 0.0000 0.4015 0.0000 + 9 O 2s -0.4140 0.0040 -0.0026 0.8304 0.5092 -0.2732 -0.5214 0.0000 2.8592 0.0000 + 10 O 3s -0.0514 0.0078 -0.0005 -0.0305 0.3338 -0.0273 -0.5884 0.0000 2.2005 0.0000 + 11 O 2pz -0.7743 -0.0007 -0.0020 -0.1606 -0.3297 0.0351 -0.0578 0.0000 -1.3290 0.0000 + 12 O 3pz 0.0166 -0.0024 -0.0013 0.0313 0.3809 0.4478 -0.2811 0.0000 -1.0672 0.0000 + 13 O 3d0 0.0182 0.0006 -0.0024 0.0141 -0.2188 -0.0489 0.2669 0.0000 0.4079 0.0000 + 14 O 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0000 -1.0210 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 3 4 5 + Energy -0.2199 -0.0212 0.1963 0.5693 2.3061 + Occ. No. 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 BE 2py -0.3298 -0.9613 0.2093 -1.0906 0.7184 + 2 BE 3py 0.0464 -0.2376 -0.9137 -0.3543 -0.0002 + 3 BE 3d1- -0.0476 0.1654 -0.1942 -1.4716 0.6444 + 4 O 2py -0.8286 0.5162 -0.0411 1.0452 -0.4779 + 5 O 3py 0.0045 0.0247 -0.1230 1.2876 -0.6029 + 6 O 3d1- 0.0182 -0.0133 -0.0094 0.0064 1.1335 + + Molecular orbitals for symmetry species 3: a2 + + Orbital 1 2 + Energy 0.3026 1.9639 + Occ. No. 0.0000 0.0000 + + 1 BE 3d2- -0.9949 0.2302 + 2 O 3d2- -0.0236 -1.0210 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 4 5 + Energy -0.2199 -0.0212 0.1963 0.5693 2.3061 + Occ. No. 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 BE 2px -0.3298 -0.9613 0.2093 -1.0906 0.7184 + 2 BE 3px 0.0464 -0.2376 -0.9137 -0.3543 -0.0002 + 3 BE 3d1+ -0.0476 0.1654 -0.1942 -1.4716 0.6444 + 4 O 2px -0.8286 0.5162 -0.0411 1.0452 -0.4779 + 5 O 3px 0.0045 0.0247 -0.1230 1.2876 -0.6029 + 6 O 3d1+ 0.0182 -0.0133 -0.0094 0.0064 1.1335 + + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -5.8812 Total= 5.8812 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.8964 + XX= -11.0821 XY= 0.0000 XZ= 0.0000 YY= -11.0821 + YZ= 0.0000 ZZ= -4.6592 + In traceless form (Debye*Ang) + XX= -3.2114 XY= 0.0000 XZ= 0.0000 YY= -3.2114 + YZ= 0.0000 ZZ= 6.4228 + +--- Stop Module: scf at Fri Oct 7 14:36:57 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:36:58 2016 /rc=0 --- diff --git a/test/examples/test043.input.out b/test/examples/test043.input.out new file mode 100644 index 0000000000000000000000000000000000000000..9fc2672ced8512b183c58f0a3a5bd0c8ed5cb7fe --- /dev/null +++ b/test/examples/test043.input.out @@ -0,0 +1,1302 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test043.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test043.input.21526 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:36:58 2016 + +++ --------- Input file --------- + + >export MOLCAS_MOLDEN=ON + >export MOLCAS_THR=2 + &SEWARD &END + Title + Stilbene + Symmetry + YZ X + ChoInput + thrc + 1.0d-8 + EndChoInput + Basis set + C.3-21g.... + C1 0.00 0.58 -2.59 Angstrom + C2 0.00 0.58 -3.93 Angstrom + C3 0.00 -0.58 -4.60 Angstrom + C4 0.00 -1.74 -3.93 Angstrom + C5 0.00 -1.74 -2.59 Angstrom + C6 0.00 -0.58 -1.92 Angstrom + C7 0.00 -0.58 -0.33 Angstrom + End of basis + Basis set + H.3-21g.... + H1 0.00000 1.53398 -2.03933 Angstrom + H2 0.00000 1.53398 -4.48067 Angstrom + H3 0.00000 -0.58000 -5.70150 Angstrom + H4 0.00000 -2.69398 -4.48067 Angstrom + H5 0.00000 -2.69398 -2.03933 Angstrom + H6 0.00000 -1.53218 0.22376 Angstrom + End of basis + &RASSCF &END + nActEl + 2 0 0 + Inactive + 21 20 3 3 + Ras2 + 0 0 1 1 + ChoInput + NoLK + EndChoInput + Levshft + 0.2 + Thrs + 1.0D-6 6.0D-6 2.0D-6 + ITERation + 200 50 + &CASPT2 &END + MAXITER + 25 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:36:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:36:59 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Cholesky decomposed two-electron repulsion integrals + - CD Threshold: 0.10E-07 + + Title: + Stilbene + + + Integrals are discarded if absolute value <: 0.10E-39 + Integral cutoff threshold is set to <: 0.10E-39 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the x-axis + Reflection in the yz-plane + + + Character Table for C2h + + E C2(x) s(yz) i + ag 1 1 1 1 yz, Rx + bu 1 -1 1 -1 y, z + au 1 1 -1 -1 x, I + bg 1 -1 -1 1 xy, Rz, xz, Ry + + Unitary symmetry adaptation + + + Basis set label:C.3-21G......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 3 X + p 3 2 X + Basis set label:H.3-21G......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 0.000000 1.096041 -4.894391 0.000000 0.580000 -2.590000 + 2 C1 0.000000 -1.096041 4.894391 0.000000 -0.580000 2.590000 + 3 C2 0.000000 1.096041 -7.426624 0.000000 0.580000 -3.930000 + 4 C2 0.000000 -1.096041 7.426624 0.000000 -0.580000 3.930000 + 5 C3 0.000000 -1.096041 -8.692740 0.000000 -0.580000 -4.600000 + 6 C3 0.000000 1.096041 8.692740 0.000000 0.580000 4.600000 + 7 C4 0.000000 -3.288123 -7.426624 0.000000 -1.740000 -3.930000 + 8 C4 0.000000 3.288123 7.426624 0.000000 1.740000 3.930000 + 9 C5 0.000000 -3.288123 -4.894391 0.000000 -1.740000 -2.590000 + 10 C5 0.000000 3.288123 4.894391 0.000000 1.740000 2.590000 + 11 C6 0.000000 -1.096041 -3.628274 0.000000 -0.580000 -1.920000 + 12 C6 0.000000 1.096041 3.628274 0.000000 0.580000 1.920000 + 13 C7 0.000000 -1.096041 -0.623610 0.000000 -0.580000 -0.330000 + 14 C7 0.000000 1.096041 0.623610 0.000000 0.580000 0.330000 + 15 H1 0.000000 2.898802 -3.853775 0.000000 1.533980 -2.039330 + 16 H1 0.000000 -2.898802 3.853775 0.000000 -1.533980 2.039330 + 17 H2 0.000000 2.898802 -8.467239 0.000000 1.533980 -4.480670 + 18 H2 0.000000 -2.898802 8.467239 0.000000 -1.533980 4.480670 + 19 H3 0.000000 -1.096041 -10.774273 0.000000 -0.580000 -5.701500 + 20 H3 0.000000 1.096041 10.774273 0.000000 0.580000 5.701500 + 21 H4 0.000000 -5.090884 -8.467239 0.000000 -2.693980 -4.480670 + 22 H4 0.000000 5.090884 8.467239 0.000000 2.693980 4.480670 + 23 H5 0.000000 -5.090884 -3.853775 0.000000 -2.693980 -2.039330 + 24 H5 0.000000 5.090884 3.853775 0.000000 2.693980 2.039330 + 25 H6 0.000000 -2.895401 0.422845 0.000000 -1.532180 0.223760 + 26 H6 0.000000 2.895401 -0.422845 0.000000 1.532180 -0.223760 + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 15 H1 1 C1 2.081529 1.101498 + 16 H1 2 C1 + 17 H2 3 C2 + 18 H2 4 C2 + 19 H3 5 C3 + 20 H3 6 C3 + 21 H4 7 C4 + 22 H4 8 C4 + 23 H5 9 C5 + 24 H5 10 C5 + 25 H6 13 C7 + 26 H6 14 C7 + 14 C7 13 C7 2.522059 1.334616 + 5 C3 3 C2 2.531457 1.339589 + 6 C3 4 C2 + 7 C4 5 C3 + 8 C4 6 C3 + 11 C6 1 C1 + 11 C6 9 C5 + 12 C6 2 C1 + 12 C6 10 C5 + 3 C2 1 C1 2.532233 1.340000 + 4 C2 2 C1 + 9 C5 7 C4 + 10 C5 8 C4 + 13 C7 11 C6 3.004665 1.590000 + 14 C7 12 C6 + 25 H6 16 H1 3.430932 1.815571 + 26 H6 15 H1 + 25 H6 14 C7 3.996488 2.114850 + 26 H6 13 C7 + 15 H1 11 C6 4.001203 2.117345 + 16 H1 12 C6 + 17 H2 5 C3 + 18 H2 6 C3 + 21 H4 5 C3 + 22 H4 6 C3 + 23 H5 11 C6 + 24 H5 12 C6 + 19 H3 3 C2 4.001498 2.117501 + 19 H3 7 C4 + 20 H3 4 C2 + 20 H3 8 C4 + 15 H1 3 C2 4.001899 2.117714 + 16 H1 4 C2 + 17 H2 1 C1 + 18 H2 2 C1 + 21 H4 9 C5 + 22 H4 10 C5 + 23 H5 7 C4 + 24 H5 8 C4 + 7 C4 3 C2 4.384165 2.320000 + 8 C4 4 C2 + 9 C5 1 C1 + 10 C5 2 C1 + 5 C3 1 C1 4.385508 2.320711 + 6 C3 2 C1 + 9 C5 5 C3 + 10 C5 6 C3 + 11 C6 3 C2 + 11 C6 7 C4 + 12 C6 4 C2 + 12 C6 8 C4 + 25 H6 11 C6 4.432749 2.345710 + 26 H6 12 C6 + 19 H3 17 H2 4.613153 2.441175 + 20 H3 18 H2 + 21 H4 19 H3 + 22 H4 20 H3 + 17 H2 15 H1 4.613464 2.441340 + 18 H2 16 H1 + 23 H5 21 H4 + 24 H5 22 H4 + 13 C7 12 C6 4.783695 2.531423 + 14 C7 11 C6 + 13 C7 1 C1 4.800500 2.540315 + 13 C7 9 C5 + 14 C7 2 C1 + 14 C7 10 C5 + 25 H6 23 H5 4.807248 2.543886 + 26 H6 24 H5 + 25 H6 2 C1 4.820001 2.550635 + 26 H6 1 C1 + 15 H1 14 C7 4.826688 2.554174 + 16 H1 13 C7 + 7 C4 1 C1 5.062915 2.679179 + 8 C4 2 C1 + 9 C5 3 C2 + 10 C5 4 C2 + 11 C6 5 C3 5.064466 2.680000 + 12 C6 6 C3 + 25 H6 12 C6 5.119217 2.708973 + 26 H6 11 C6 + 15 H1 13 C7 5.137387 2.718588 + 16 H1 14 C7 + 23 H5 13 C7 + 24 H5 14 C7 + 25 H6 9 C5 5.331719 2.821424 + 26 H6 10 C5 + 13 C7 2 C1 5.518000 2.920000 + 14 C7 1 C1 + + + Nuclear Potential Energy 745.25568740 au + + + Basis set specifications : + Symmetry species ag bu au bg + Basis functions 61 61 14 14 + + Cholesky vectors 574 564 305 307 + + +--- Stop Module: seward at Fri Oct 7 14:37:07 2016 /rc=0 --- +--- Module seward spent 8 seconds +*** +--- Start Module: rasscf at Fri Oct 7 14:37:08 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:37:08 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Had to guess the spin. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Warning: no input and no reliable source + for the spin multiplicity. + Guess ISPIN= 1 + + *** Detected Cholesky or RI/DF calculation + BUT user specified value of ThrE will be used. ThrE= 1.000000000000000E-006 + + Header of the ONEINT file: + -------------------------- + Stilbene + Integrals generated by seward 4.2.0 , Fri Oct 7 14:36:59 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.58000 -2.59000 + 2 C2 0.00000 0.58000 -3.93000 + 3 C3 0.00000 -0.58000 -4.60000 + 4 C4 0.00000 -1.74000 -3.93000 + 5 C5 0.00000 -1.74000 -2.59000 + 6 C6 0.00000 -0.58000 -1.92000 + 7 C7 0.00000 -0.58000 -0.33000 + 8 H1 0.00000 1.53398 -2.03933 + 9 H2 0.00000 1.53398 -4.48067 + 10 H3 0.00000 -0.58000 -5.70150 + 11 H4 0.00000 -2.69398 -4.48067 + 12 H5 0.00000 -2.69398 -2.03933 + 13 H6 0.00000 -1.53218 0.22376 + 14 C1 0.00000 -0.58000 2.59000 + 15 C2 0.00000 -0.58000 3.93000 + 16 C3 0.00000 0.58000 4.60000 + 17 C4 0.00000 1.74000 3.93000 + 18 C5 0.00000 1.74000 2.59000 + 19 C6 0.00000 0.58000 1.92000 + 20 C7 0.00000 0.58000 0.33000 + 21 H1 0.00000 -1.53398 2.03933 + 22 H2 0.00000 -1.53398 4.48067 + 23 H3 0.00000 0.58000 5.70150 + 24 H4 0.00000 2.69398 4.48067 + 25 H5 0.00000 2.69398 2.03933 + 26 H6 0.00000 1.53218 -0.22376 + -------------------------------------------- + Nuclear repulsion energy = 745.255687 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 94 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 47 + Number of active orbitals 2 + Number of secondary orbitals 101 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 0 0 0 0 + Inactive orbitals 21 20 3 3 + Active orbitals 0 0 1 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 1 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 40 41 10 10 + Deleted orbitals 0 0 0 0 + Number of basis functions 61 61 14 14 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Cholesky + Maximum number of macro iterations 200 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-05 + Threshold for max MO rotation 0.600E-05 + Threshold for max BLB element 0.200E-05 + Level shift parameter 0.200E+00 + Make Quasi-Newton update + Orbitals from runfile: guessorb orbitals + The MO-coefficients are taken from guessorb on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 10 1 -533.34115687 0.00E+00 0.23E+00* 8 50 2 -0.28E+00* 0.00 0.00 SX NO 0.14 + 2 1 11 1 -534.01252369 -0.67E+00* -0.25E+00* 3 12 4 -0.10E+00* 0.00 0.00 SX NO 0.07 + 3 1 11 1 -534.10116264 -0.89E-01* -0.17E+00* 3 12 4 -0.33E-01* 0.00 0.00 SX NO 0.05 + 4 1 10 1 -534.11539308 -0.14E-01* -0.77E-01* 3 12 4 -0.89E-02* 0.00 0.00 SX NO 0.05 + 5 1 9 1 -534.11783032 -0.24E-02* -0.38E-01* 2 4 4 0.36E-02* 0.00 1.56 LS YES 0.03 + 6 1 9 1 -534.11821088 -0.38E-03* 0.12E-01* 2 4 4 0.21E-02* 0.00 1.16 QN YES 0.06 + 7 1 8 1 -534.11828440 -0.74E-04* 0.33E-02* 4 13 3 -0.18E-02* 0.00 0.94 QN YES 0.05 + 8 1 7 1 -534.11829685 -0.12E-04* -0.90E-03* 4 13 3 -0.45E-03* 0.00 1.05 QN YES 0.03 + 9 1 7 1 -534.11829761 -0.76E-06 -0.14E-03* 3 5 4 0.90E-04* 0.00 0.88 QN YES 0.05 + 10 1 6 1 -534.11829770 -0.83E-07 -0.53E-04* 2 6 4 -0.31E-04* 0.00 0.98 QN YES 0.03 + 11 1 5 1 -534.11829770 -0.68E-08 -0.16E-04* 2 6 3 -0.11E-04* 0.00 1.25 QN YES 0.06 + 12 1 5 1 -534.11829770 -0.15E-08 0.10E-04* 2 6 3 -0.42E-05* 0.00 1.19 QN YES 0.04 + 13 1 4 1 -534.11829770 -0.23E-09 0.40E-05 4 13 3 0.20E-05* 0.00 1.30 QN YES 0.03 + 14 1 3 1 -534.11829770 -0.35E-10 0.12E-05 3 6 3 -0.43E-06 0.00 1.04 QN YES 0.06 + Convergence after 14 iterations + 15 1 3 1 -534.11829770 -0.33E-11 0.12E-05 2 5 3 0.23E-06 0.00 1.04 QN YES 0.04 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -534.118298 + conf/sym 3 4 Coeff Weight + 1 2 0 0.97727 0.95506 + 2 0 2 -0.21199 0.04494 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.910121 + sym 4: 0.089879 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 94 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 47 + Number of active orbitals 2 + Number of secondary orbitals 101 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 0 0 0 0 + Inactive orbitals 21 20 3 3 + Active orbitals 0 0 1 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 1 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 40 41 10 10 + Deleted orbitals 0 0 0 0 + Number of basis functions 61 61 14 14 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -534.11829770 + RASSCF energy for state 1 -534.11829770 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.279E-05 + Max non-diagonal density matrix element 0.124E-05 + Maximum BLB matrix element 0.226E-06 + (orbital pair 2, 5 in symmetry 3) + Norm of electronic gradient 0.974E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -534.11829770 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.1874 -11.1828 -11.1707 -11.1699 -11.1692 -11.1689 -11.1676 -1.1975 -1.0819 -1.0346 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.0037 -0.0079 0.0618 -0.1200 -0.9335 -0.2905 -0.0299 0.1002 0.0343 -0.1115 + 2 C1 2s 0.0049 -0.0014 0.0116 -0.0135 -0.0954 -0.0292 -0.0032 -0.1129 -0.0367 0.1202 + 3 C1 *s -0.0364 -0.0020 -0.0578 0.0301 0.0986 0.0419 0.0229 -0.1870 -0.0958 0.2564 + 4 C1 2py -0.0021 0.0001 -0.0004 0.0005 0.0015 -0.0006 -0.0002 0.0614 0.0308 0.0060 + 5 C1 *py 0.0241 0.0028 0.0186 -0.0122 -0.0231 -0.0133 -0.0113 0.0186 0.0116 -0.0113 + 6 C1 2pz 0.0012 -0.0008 -0.0022 0.0003 0.0009 0.0006 -0.0009 0.0264 -0.0704 -0.0727 + 7 C1 *pz -0.0063 -0.0034 0.0241 -0.0091 -0.0103 -0.0110 -0.0068 0.0136 -0.0014 -0.0058 + 8 C2 1s 0.0032 -0.0060 -0.9828 0.0305 -0.0450 -0.0701 -0.0317 0.0934 -0.0571 -0.1285 + 9 C2 2s 0.0004 -0.0014 -0.1008 0.0041 -0.0001 -0.0047 0.0021 -0.1068 0.0609 0.1387 + 10 C2 *s 0.0091 0.0023 0.1105 -0.0297 -0.0338 -0.0196 -0.0464 -0.1483 0.1362 0.2979 + 11 C2 2py 0.0000 0.0003 0.0016 0.0008 -0.0004 -0.0004 -0.0019 0.0559 -0.0483 -0.0113 + 12 C2 *py -0.0093 -0.0046 -0.0285 0.0128 0.0106 0.0086 0.0268 0.0088 -0.0181 -0.0142 + 13 C2 2pz 0.0008 -0.0004 -0.0009 0.0007 0.0016 0.0007 -0.0006 -0.0349 -0.0312 0.0551 + 14 C2 *pz 0.0001 0.0006 0.0175 -0.0100 -0.0189 -0.0108 -0.0037 -0.0017 0.0131 0.0109 + 15 C3 1s 0.0045 -0.0018 0.0270 -0.0342 0.0211 0.0524 -0.9847 0.0916 -0.0973 -0.0190 + 16 C3 2s 0.0014 -0.0003 0.0076 -0.0087 0.0026 0.0060 -0.1001 -0.1036 0.1064 0.0206 + 17 C3 *s -0.0147 -0.0024 -0.0491 0.0545 0.0037 0.0091 0.1029 -0.1601 0.1975 0.0426 + 18 C3 2py 0.0000 -0.0001 0.0015 0.0014 0.0011 -0.0006 0.0000 -0.0003 -0.0064 0.1082 + 19 C3 *py -0.0007 -0.0019 -0.0120 -0.0113 0.0000 0.0007 -0.0001 -0.0007 -0.0028 0.0034 + 20 C3 2pz 0.0003 -0.0002 0.0013 -0.0013 0.0005 0.0011 -0.0016 -0.0649 0.0421 0.0056 + 21 C3 *pz -0.0075 -0.0015 -0.0259 0.0283 0.0039 0.0081 0.0300 -0.0187 0.0076 0.0017 + 22 C4 1s 0.0020 -0.0048 0.0440 0.9741 -0.0817 -0.1252 -0.0401 0.0926 -0.0732 0.1090 + 23 C4 2s 0.0001 -0.0012 0.0039 0.1002 -0.0090 -0.0078 0.0012 -0.1058 0.0783 -0.1180 + 24 C4 *s 0.0116 0.0040 0.0194 -0.1121 0.0077 -0.0333 -0.0451 -0.1466 0.1742 -0.2494 + 25 C4 2py 0.0000 -0.0001 0.0010 0.0016 -0.0001 0.0003 0.0019 -0.0557 0.0487 0.0064 + 26 C4 *py 0.0087 0.0002 0.0096 -0.0304 0.0009 -0.0130 -0.0267 -0.0106 0.0132 -0.0102 + 27 C4 2pz 0.0008 -0.0004 -0.0004 0.0011 -0.0005 0.0017 -0.0006 -0.0343 -0.0195 -0.0749 + 28 C4 *pz 0.0025 0.0040 0.0076 -0.0180 0.0026 -0.0203 -0.0029 -0.0006 0.0204 -0.0087 + 29 C5 1s 0.0045 -0.0082 0.0509 -0.0989 0.3070 -0.9310 -0.0384 0.0980 0.0078 0.1302 + 30 C5 2s 0.0052 -0.0019 0.0061 -0.0153 0.0320 -0.0944 -0.0039 -0.1110 -0.0089 -0.1405 + 31 C5 *s -0.0399 0.0069 -0.0203 0.0620 -0.0258 0.0998 0.0219 -0.1734 -0.0220 -0.3017 + 32 C5 2py 0.0019 -0.0002 0.0004 -0.0004 0.0014 -0.0010 0.0001 -0.0610 -0.0285 -0.0128 + 33 C5 *py -0.0228 0.0061 -0.0101 0.0205 -0.0039 0.0264 0.0115 -0.0149 0.0042 -0.0154 + 34 C5 2pz 0.0008 -0.0008 -0.0001 0.0021 -0.0001 0.0008 -0.0010 0.0278 -0.0694 0.0524 + 35 C5 *pz -0.0034 0.0053 0.0075 -0.0231 -0.0035 -0.0130 -0.0058 0.0188 0.0165 0.0090 + 36 C6 1s -0.9867 0.0391 -0.0029 0.0016 -0.0021 -0.0050 -0.0047 0.1072 0.0959 0.0194 + 37 C6 2s -0.1012 0.0016 -0.0009 0.0016 0.0026 0.0055 0.0009 -0.1215 -0.1040 -0.0212 + 38 C6 *s 0.1086 0.0157 0.0217 -0.0313 -0.0235 -0.0530 -0.0172 -0.1809 -0.1990 -0.0424 + 39 C6 2py 0.0001 -0.0006 0.0005 0.0005 0.0027 -0.0013 0.0001 -0.0028 -0.0221 0.1153 + 40 C6 *py 0.0000 0.0102 0.0029 0.0030 -0.0246 0.0108 -0.0002 0.0067 0.0125 0.0044 + 41 C6 2pz 0.0009 -0.0011 -0.0003 0.0003 -0.0011 -0.0021 -0.0008 0.0624 -0.0403 0.0059 + 42 C6 *pz -0.0159 0.0197 -0.0165 0.0152 0.0175 0.0304 0.0154 0.0052 -0.0024 0.0028 + 43 C7 1s 0.0399 0.9861 -0.0045 0.0028 -0.0054 -0.0105 -0.0025 0.0423 0.1684 0.0024 + 44 C7 2s 0.0060 0.0947 0.0000 -0.0002 0.0001 0.0003 0.0003 -0.0486 -0.1826 -0.0025 + 45 C7 *s -0.0150 -0.0516 0.0048 -0.0003 -0.0082 -0.0074 -0.0056 -0.0643 -0.3516 -0.0060 + 46 C7 2py 0.0002 -0.0008 0.0003 0.0003 -0.0002 0.0000 0.0001 -0.0163 -0.0904 0.0118 + 47 C7 *py -0.0006 -0.0031 -0.0012 -0.0015 0.0043 -0.0009 -0.0005 -0.0086 -0.0281 0.0045 + 48 C7 2pz 0.0002 -0.0017 0.0002 0.0005 -0.0003 0.0002 0.0000 0.0057 -0.0369 0.0095 + 49 C7 *pz 0.0106 0.0195 -0.0039 -0.0013 0.0047 0.0032 0.0045 0.0025 0.0127 0.0067 + 50 H1 1s 0.0008 0.0003 -0.0004 0.0006 0.0020 0.0012 0.0008 -0.0314 -0.0254 0.0530 + 51 H1 *s -0.0055 -0.0031 -0.0045 0.0022 -0.0064 -0.0006 0.0011 0.0024 -0.0151 0.0109 + 52 H2 1s 0.0006 0.0003 0.0021 -0.0005 0.0001 -0.0001 0.0000 -0.0268 0.0223 0.0599 + 53 H2 *s 0.0012 0.0018 -0.0037 -0.0021 -0.0044 -0.0039 -0.0057 0.0057 0.0066 0.0125 + 54 H3 1s -0.0001 -0.0001 -0.0002 0.0003 0.0003 0.0005 0.0022 -0.0264 0.0382 0.0088 + 55 H3 *s -0.0017 -0.0001 -0.0053 0.0055 0.0005 0.0011 -0.0044 0.0033 0.0032 0.0016 + 56 H4 1s 0.0005 0.0000 0.0003 -0.0022 0.0001 0.0001 0.0000 -0.0266 0.0287 -0.0507 + 57 H4 *s 0.0012 0.0009 0.0020 0.0031 -0.0006 -0.0062 -0.0058 0.0054 0.0062 -0.0100 + 58 H5 1s 0.0004 -0.0003 -0.0006 0.0003 0.0000 0.0022 0.0007 -0.0294 -0.0088 -0.0610 + 59 H5 *s -0.0034 0.0007 -0.0026 0.0047 0.0026 -0.0043 0.0015 0.0019 -0.0056 -0.0128 + 60 H6 1s -0.0002 -0.0038 0.0001 -0.0002 0.0005 0.0001 -0.0002 -0.0185 -0.0764 -0.0013 + 61 H6 *s 0.0021 0.0086 -0.0009 0.0000 0.0026 0.0004 0.0000 -0.0075 -0.0149 0.0000 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.9883 -0.8370 -0.8158 -0.7131 -0.6582 -0.6175 -0.5966 -0.5774 -0.5342 -0.4835 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.0822 -0.1013 0.0174 0.0292 0.0011 0.0398 0.0229 -0.0202 -0.0140 -0.0032 + 2 C1 2s 0.0882 0.1045 -0.0165 -0.0257 -0.0029 -0.0393 -0.0290 0.0230 0.0178 0.0069 + 3 C1 *s 0.1959 0.3276 -0.0664 -0.1196 0.0238 -0.1214 -0.0435 0.0505 0.0180 0.0105 + 4 C1 2py -0.0551 0.0031 -0.1435 -0.1235 0.1251 -0.1552 0.1414 0.0011 -0.0653 -0.2011 + 5 C1 *py -0.0082 -0.0083 -0.0491 -0.0920 0.0490 -0.1619 0.1121 0.0129 -0.0635 -0.2343 + 6 C1 2pz 0.0085 0.0749 0.1535 -0.1037 -0.2197 -0.0756 0.1401 -0.0939 -0.1001 -0.0313 + 7 C1 *pz -0.0193 0.0213 0.0440 -0.0615 -0.1178 -0.0980 0.0999 -0.0326 -0.0791 -0.1045 + 8 C2 1s 0.0210 0.0786 0.0804 -0.0088 -0.0018 -0.0471 0.0107 0.0243 0.0113 0.0021 + 9 C2 2s -0.0234 -0.0817 -0.0824 0.0140 0.0036 0.0485 -0.0175 -0.0274 -0.0116 -0.0039 + 10 C2 *s -0.0487 -0.2513 -0.2704 0.0100 -0.0108 0.1377 0.0011 -0.0438 -0.0298 -0.0288 + 11 C2 2py 0.0523 0.0434 -0.1121 -0.1374 0.0859 0.1490 0.1956 0.0998 -0.0290 0.1896 + 12 C2 *py -0.0040 0.0203 -0.0381 -0.0889 0.0457 0.1533 0.1696 0.0407 -0.0713 0.1967 + 13 C2 2pz 0.0928 0.1322 -0.0872 0.0710 0.2227 -0.0239 -0.1574 0.1156 0.0893 0.0567 + 14 C2 *pz 0.0102 0.0399 -0.0335 0.0491 0.1180 -0.0613 -0.1150 0.0823 0.0736 -0.0173 + 15 C3 1s 0.1143 0.0269 -0.0914 0.0301 0.0045 0.0559 0.0093 -0.0132 0.0095 0.0020 + 16 C3 2s -0.1222 -0.0279 0.0943 -0.0255 -0.0033 -0.0616 -0.0105 0.0105 -0.0140 -0.0032 + 17 C3 *s -0.2893 -0.0884 0.3039 -0.1314 -0.0223 -0.1467 -0.0235 0.0446 -0.0215 -0.0028 + 18 C3 2py 0.0183 -0.1933 -0.0512 0.0334 -0.2370 -0.0186 -0.0593 -0.0936 0.0913 -0.1991 + 19 C3 *py -0.0010 -0.0614 -0.0178 0.0154 -0.1222 -0.0109 -0.0232 -0.0510 0.0505 -0.1324 + 20 C3 2pz -0.0167 0.0100 -0.0292 0.2004 0.0595 -0.0385 -0.0159 -0.2031 -0.2145 -0.0532 + 21 C3 *pz -0.0142 -0.0009 0.0050 0.1316 0.0476 0.0196 -0.0045 -0.2113 -0.2200 -0.0620 + 22 C4 1s 0.0561 -0.1038 0.0384 -0.0005 -0.0091 -0.0420 -0.0220 0.0327 0.0119 -0.0033 + 23 C4 2s -0.0610 0.1072 -0.0392 0.0056 0.0104 0.0413 0.0281 -0.0353 -0.0147 0.0063 + 24 C4 *s -0.1333 0.3371 -0.1296 -0.0211 0.0189 0.1357 0.0366 -0.0806 -0.0275 0.0203 + 25 C4 2py -0.0531 -0.0083 0.1225 0.1161 0.1418 -0.1646 0.1373 0.0412 -0.1474 0.1754 + 26 C4 *py -0.0059 0.0091 0.0441 0.0807 0.0790 -0.1654 0.1113 0.0794 -0.1065 0.2025 + 27 C4 2pz 0.0804 -0.0597 -0.1486 0.1300 -0.1909 -0.1030 0.1310 0.0114 0.1071 0.0513 + 28 C4 *pz 0.0123 -0.0121 -0.0526 0.0781 -0.1026 -0.1064 0.0840 0.0297 0.0576 0.0941 + 29 C5 1s -0.0651 0.0726 0.0654 0.0142 0.0139 0.0445 -0.0096 -0.0447 -0.0033 0.0061 + 30 C5 2s 0.0691 -0.0752 -0.0665 -0.0104 -0.0131 -0.0455 0.0161 0.0498 0.0058 -0.0097 + 31 C5 *s 0.1652 -0.2367 -0.2196 -0.0667 -0.0559 -0.1375 -0.0018 0.0978 0.0224 0.0012 + 32 C5 2py 0.0577 -0.0474 0.1331 0.0981 0.1241 0.1113 0.2063 0.0420 0.1074 -0.1881 + 33 C5 *py 0.0190 -0.0220 0.0434 0.0772 0.0715 0.1114 0.1761 -0.0251 0.1401 -0.1659 + 34 C5 2pz 0.0421 -0.1443 0.1118 -0.1378 0.1743 0.0022 -0.1478 0.0378 -0.1152 -0.0836 + 35 C5 *pz 0.0003 -0.0426 0.0352 -0.0778 0.0768 -0.0432 -0.1211 0.0342 -0.0952 0.0010 + 36 C6 1s -0.0810 0.0260 -0.1047 0.0277 0.0071 -0.0645 -0.0104 0.0233 0.0194 0.0014 + 37 C6 2s 0.0879 -0.0273 0.1095 -0.0235 -0.0088 0.0694 0.0115 -0.0182 -0.0154 -0.0023 + 38 C6 *s 0.1979 -0.0791 0.3376 -0.1154 -0.0181 0.1816 0.0327 -0.0949 -0.0905 -0.0178 + 39 C6 2py -0.0061 0.2060 0.0473 0.0187 -0.2390 0.0006 -0.0696 -0.0518 -0.0337 0.2211 + 40 C6 *py 0.0056 0.0702 0.0179 0.0120 -0.1531 -0.0089 -0.0368 -0.0625 0.0097 0.1871 + 41 C6 2pz -0.1181 -0.0136 -0.0392 -0.0878 0.0269 -0.0135 -0.0254 -0.1421 -0.1409 0.0348 + 42 C6 *pz -0.0274 0.0032 -0.0394 -0.0616 0.0417 0.0311 -0.0054 -0.1774 -0.0574 0.0753 + 43 C7 1s 0.1481 0.0096 0.0390 -0.0311 -0.0138 -0.0079 0.0061 -0.0123 -0.0108 -0.0033 + 44 C7 2s -0.1592 -0.0087 -0.0433 0.0332 0.0113 0.0088 -0.0065 0.0225 0.0049 -0.0022 + 45 C7 *s -0.3527 -0.0349 -0.1051 0.0939 0.0446 0.0051 -0.0224 0.0116 0.0753 0.0373 + 46 C7 2py -0.1053 0.0372 -0.0422 0.1063 -0.1130 0.0724 -0.0246 0.3416 -0.2332 -0.1476 + 47 C7 *py -0.0283 0.0205 -0.0087 0.0506 -0.0705 0.0545 -0.0157 0.2535 -0.2245 -0.1430 + 48 C7 2pz -0.0917 0.0273 -0.0815 0.0987 -0.0220 -0.0500 0.0053 0.1703 0.1009 -0.0500 + 49 C7 *pz -0.0099 0.0233 -0.0400 0.0385 0.0107 -0.0426 0.0194 0.0436 0.1531 -0.0026 + 50 H1 1s 0.0293 0.0919 -0.0388 -0.1132 0.0023 -0.1596 0.1081 -0.0202 -0.0401 -0.1492 + 51 H1 *s -0.0050 0.0435 -0.0256 -0.0658 0.0081 -0.1071 0.0929 -0.0379 -0.0111 -0.1158 + 52 H2 1s -0.0130 -0.0691 -0.0842 -0.0775 -0.0204 0.1365 0.1533 -0.0056 -0.0655 0.1100 + 53 H2 *s -0.0001 -0.0327 -0.0419 -0.0507 -0.0160 0.0850 0.1188 0.0042 -0.0467 0.0931 + 54 H3 1s -0.0621 -0.0238 0.0804 -0.1353 -0.0395 -0.0300 0.0010 0.1528 0.1484 0.0415 + 55 H3 *s -0.0172 -0.0117 0.0414 -0.0839 -0.0261 -0.0059 0.0036 0.1111 0.1224 0.0369 + 56 H4 1s -0.0315 0.0909 -0.0432 -0.0906 -0.0081 0.1652 -0.0997 -0.0626 0.0410 -0.1432 + 57 H4 *s -0.0065 0.0445 -0.0213 -0.0580 -0.0067 0.1090 -0.0814 -0.0357 0.0374 -0.1237 + 58 H5 1s 0.0275 -0.0664 -0.0762 -0.0980 -0.0226 -0.1066 -0.1574 0.0290 -0.1018 0.0971 + 59 H5 *s 0.0051 -0.0321 -0.0406 -0.0602 -0.0096 -0.0677 -0.1207 0.0002 -0.0681 0.0928 + 60 H6 1s -0.0727 -0.0101 -0.0331 -0.0096 0.0630 -0.0692 0.0177 -0.1411 0.1958 0.0754 + 61 H6 *s -0.0083 -0.0011 -0.0122 -0.0235 0.0450 -0.0765 0.0146 -0.1121 0.1507 0.0522 + + + Orbital 21 + Energy -0.4597 + Occ. No. 2.0000 + + 1 C1 1s -0.0001 + 2 C1 2s -0.0027 + 3 C1 *s 0.0570 + 4 C1 2py 0.1014 + 5 C1 *py 0.0411 + 6 C1 2pz -0.1416 + 7 C1 *pz -0.1287 + 8 C2 1s -0.0046 + 9 C2 2s 0.0085 + 10 C2 *s -0.0132 + 11 C2 2py -0.0369 + 12 C2 *py -0.0698 + 13 C2 2pz 0.1499 + 14 C2 *pz 0.1200 + 15 C3 1s -0.0040 + 16 C3 2s 0.0023 + 17 C3 *s 0.0115 + 18 C3 2py 0.0396 + 19 C3 *py 0.0305 + 20 C3 2pz -0.0973 + 21 C3 *pz -0.1351 + 22 C4 1s -0.0100 + 23 C4 2s 0.0134 + 24 C4 *s 0.0075 + 25 C4 2py -0.0199 + 26 C4 *py 0.0124 + 27 C4 2pz 0.1815 + 28 C4 *pz 0.1232 + 29 C5 1s 0.0081 + 30 C5 2s -0.0078 + 31 C5 *s -0.0071 + 32 C5 2py -0.0148 + 33 C5 *py 0.0473 + 34 C5 2pz -0.1774 + 35 C5 *pz -0.1810 + 36 C6 1s -0.0227 + 37 C6 2s 0.0137 + 38 C6 *s 0.0772 + 39 C6 2py -0.0278 + 40 C6 *py -0.0441 + 41 C6 2pz 0.2941 + 42 C6 *pz 0.3445 + 43 C7 1s -0.0137 + 44 C7 2s 0.0109 + 45 C7 *s 0.0088 + 46 C7 2py -0.0011 + 47 C7 *py 0.0476 + 48 C7 2pz -0.2881 + 49 C7 *pz -0.2457 + 50 H1 1s -0.0133 + 51 H1 *s -0.0251 + 52 H2 1s -0.0868 + 53 H2 *s -0.0827 + 54 H3 1s 0.0906 + 55 H3 *s 0.0796 + 56 H4 1s -0.0502 + 57 H4 *s -0.0508 + 58 H5 1s -0.0812 + 59 H5 *s -0.0763 + 60 H6 1s -0.1194 + 61 H6 *s -0.1252 + + + + Molecular orbitals for symmetry species 2: bu + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.1874 -11.1828 -11.1707 -11.1699 -11.1692 -11.1689 -11.1676 -1.1949 -1.0404 -1.0350 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.0036 0.0023 0.0532 0.1188 -0.9448 -0.2540 0.0291 -0.1000 0.0632 0.1229 + 2 C1 2s 0.0050 0.0003 0.0105 0.0133 -0.0965 -0.0257 0.0030 0.1124 -0.0678 -0.1326 + 3 C1 *s -0.0415 0.0057 -0.0546 -0.0294 0.0983 0.0391 -0.0209 0.1844 -0.1573 -0.2799 + 4 C1 2py -0.0019 -0.0006 -0.0004 -0.0005 0.0015 -0.0005 0.0002 -0.0610 0.0633 0.0036 + 5 C1 *py 0.0236 -0.0001 0.0170 0.0112 -0.0235 -0.0155 0.0110 -0.0223 0.0140 0.0073 + 6 C1 2pz 0.0007 0.0003 -0.0022 -0.0004 0.0007 0.0003 0.0011 -0.0313 -0.0785 0.0614 + 7 C1 *pz -0.0047 0.0074 0.0219 0.0112 -0.0095 -0.0099 0.0057 -0.0142 0.0113 0.0095 + 8 C2 1s 0.0014 0.0023 -0.9840 -0.0283 -0.0417 -0.0570 0.0284 -0.0968 -0.0740 0.1186 + 9 C2 2s -0.0001 0.0005 -0.1009 -0.0040 0.0002 -0.0038 -0.0023 0.1099 0.0796 -0.1280 + 10 C2 *s 0.0119 0.0023 0.1080 0.0309 -0.0334 -0.0190 0.0452 0.1572 0.1811 -0.2736 + 11 C2 2py 0.0001 -0.0002 0.0017 -0.0008 -0.0004 -0.0003 0.0019 -0.0580 -0.0656 0.0014 + 12 C2 *py -0.0095 0.0018 -0.0281 -0.0123 0.0109 0.0092 -0.0266 -0.0102 -0.0125 0.0150 + 13 C2 2pz 0.0008 0.0001 -0.0010 -0.0007 0.0017 0.0005 0.0006 0.0346 -0.0661 -0.0664 + 14 C2 *pz 0.0021 0.0013 0.0165 0.0109 -0.0185 -0.0090 0.0028 0.0045 0.0093 -0.0088 + 15 C3 1s 0.0046 0.0012 0.0247 0.0354 0.0235 0.0460 0.9850 -0.0958 -0.1381 -0.0017 + 16 C3 2s 0.0014 0.0003 0.0073 0.0088 0.0029 0.0052 0.1001 0.1081 0.1497 0.0018 + 17 C3 *s -0.0139 0.0006 -0.0479 -0.0546 0.0047 0.0113 -0.1030 0.1699 0.3080 0.0054 + 18 C3 2py -0.0001 0.0001 0.0014 -0.0014 0.0010 -0.0007 0.0000 0.0001 0.0010 -0.1086 + 19 C3 *py -0.0005 0.0005 -0.0122 0.0117 -0.0001 0.0012 0.0000 -0.0001 0.0008 -0.0018 + 20 C3 2pz 0.0003 0.0002 0.0013 0.0013 0.0006 0.0011 0.0016 0.0672 0.0437 0.0006 + 21 C3 *pz -0.0076 -0.0009 -0.0250 -0.0287 0.0040 0.0087 -0.0298 0.0192 0.0133 0.0007 + 22 C4 1s 0.0024 0.0010 0.0395 -0.9747 -0.0870 -0.1179 0.0406 -0.0964 -0.0723 -0.1202 + 23 C4 2s 0.0003 0.0001 0.0035 -0.1003 -0.0093 -0.0070 -0.0011 0.1097 0.0775 0.1299 + 24 C4 *s 0.0101 0.0044 0.0171 0.1135 0.0072 -0.0357 0.0447 0.1543 0.1785 0.2763 + 25 C4 2py 0.0001 0.0001 0.0010 -0.0016 0.0000 0.0004 -0.0019 0.0580 0.0653 0.0034 + 26 C4 *py 0.0072 0.0000 0.0088 0.0308 -0.0005 -0.0140 0.0269 0.0086 0.0150 0.0134 + 27 C4 2pz 0.0007 0.0003 -0.0005 -0.0010 -0.0004 0.0016 0.0006 0.0344 -0.0667 0.0648 + 28 C4 *pz 0.0018 0.0015 0.0069 0.0184 0.0025 -0.0210 0.0028 0.0031 0.0092 0.0090 + 29 C5 1s 0.0036 0.0037 0.0418 0.0943 0.2688 -0.9439 0.0335 -0.0995 0.0648 -0.1212 + 30 C5 2s 0.0047 0.0009 0.0050 0.0149 0.0280 -0.0961 0.0035 0.1116 -0.0691 0.1309 + 31 C5 *s -0.0331 -0.0117 -0.0160 -0.0639 -0.0201 0.1049 -0.0228 0.1864 -0.1656 0.2758 + 32 C5 2py 0.0019 -0.0002 0.0004 0.0004 0.0013 -0.0011 -0.0001 0.0607 -0.0632 0.0034 + 33 C5 *py -0.0188 -0.0041 -0.0074 -0.0214 -0.0011 0.0297 -0.0122 0.0254 -0.0195 0.0116 + 34 C5 2pz 0.0011 -0.0002 -0.0001 -0.0023 -0.0001 0.0008 0.0010 -0.0312 -0.0776 -0.0634 + 35 C5 *pz -0.0032 0.0032 0.0059 0.0239 -0.0021 -0.0139 0.0052 -0.0159 0.0103 -0.0099 + 36 C6 1s -0.9873 -0.0141 -0.0012 -0.0019 -0.0021 -0.0036 0.0046 -0.1029 0.1395 0.0008 + 37 C6 2s -0.1012 0.0006 -0.0010 -0.0014 0.0030 0.0054 -0.0009 0.1160 -0.1502 -0.0008 + 38 C6 *s 0.1040 -0.0172 0.0228 0.0289 -0.0294 -0.0540 0.0188 0.1718 -0.3138 -0.0036 + 39 C6 2py -0.0004 0.0005 0.0004 -0.0004 0.0024 -0.0015 0.0001 0.0002 0.0011 -0.1168 + 40 C6 *py 0.0065 -0.0133 0.0040 -0.0058 -0.0216 0.0126 -0.0015 0.0019 -0.0040 -0.0138 + 41 C6 2pz 0.0005 0.0003 -0.0007 -0.0003 -0.0013 -0.0024 0.0009 -0.0700 0.0315 0.0008 + 42 C6 *pz -0.0136 -0.0179 -0.0094 -0.0170 0.0180 0.0361 -0.0149 0.0103 -0.0060 0.0020 + 43 C7 1s 0.0150 -0.9875 -0.0018 -0.0004 -0.0013 -0.0042 0.0013 -0.0138 0.0370 -0.0055 + 44 C7 2s 0.0035 -0.1035 0.0003 -0.0002 0.0000 0.0002 -0.0003 0.0151 -0.0383 0.0050 + 45 C7 *s -0.0217 0.1221 -0.0012 0.0099 0.0007 -0.0090 0.0061 0.0204 -0.0823 0.0223 + 46 C7 2py 0.0001 -0.0032 0.0002 -0.0003 0.0003 -0.0002 0.0000 -0.0025 0.0100 -0.0152 + 47 C7 *py -0.0073 0.0351 -0.0026 0.0074 0.0051 -0.0007 0.0014 0.0054 -0.0021 0.0052 + 48 C7 2pz -0.0005 -0.0009 -0.0007 -0.0002 -0.0003 -0.0007 0.0000 -0.0272 0.0629 0.0060 + 49 C7 *pz 0.0058 0.0096 0.0018 0.0017 0.0043 0.0074 -0.0023 0.0109 0.0108 0.0074 + 50 H1 1s 0.0006 -0.0006 -0.0002 -0.0008 0.0020 0.0010 -0.0007 0.0299 -0.0310 -0.0595 + 51 H1 *s -0.0036 -0.0029 -0.0041 -0.0018 -0.0060 0.0015 -0.0013 -0.0004 -0.0084 -0.0088 + 52 H2 1s 0.0006 -0.0002 0.0022 0.0005 0.0001 -0.0001 0.0000 0.0279 0.0335 -0.0554 + 53 H2 *s 0.0015 -0.0005 -0.0037 0.0021 -0.0045 -0.0036 0.0056 -0.0048 0.0072 -0.0121 + 54 H3 1s -0.0002 -0.0001 -0.0002 -0.0003 0.0003 0.0005 -0.0022 0.0276 0.0624 0.0008 + 55 H3 *s -0.0018 -0.0004 -0.0051 -0.0057 0.0004 0.0012 0.0045 -0.0033 0.0107 0.0002 + 56 H4 1s 0.0004 -0.0001 0.0003 0.0022 0.0000 0.0000 0.0000 0.0277 0.0328 0.0559 + 57 H4 *s 0.0008 -0.0004 0.0018 -0.0030 -0.0010 -0.0063 0.0058 -0.0055 0.0079 0.0115 + 58 H5 1s 0.0005 -0.0005 -0.0004 -0.0004 -0.0001 0.0023 -0.0006 0.0294 -0.0315 0.0569 + 59 H5 *s -0.0024 0.0004 -0.0018 -0.0050 0.0030 -0.0033 -0.0016 0.0013 -0.0118 0.0116 + 60 H6 1s 0.0004 0.0005 -0.0004 0.0003 0.0006 -0.0003 -0.0001 0.0028 -0.0120 0.0113 + 61 H6 *s -0.0022 -0.0085 -0.0008 0.0016 -0.0012 -0.0003 0.0006 -0.0041 0.0024 0.0130 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.8525 -0.8390 -0.7561 -0.7229 -0.6507 -0.6132 -0.6074 -0.5879 -0.4946 -0.4915 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.0922 -0.0348 0.0351 -0.0110 -0.0215 -0.0636 -0.0162 -0.0119 -0.0015 0.0005 + 2 C1 2s -0.0963 0.0358 -0.0324 0.0145 0.0209 0.0698 0.0135 0.0084 -0.0001 0.0028 + 3 C1 *s -0.2758 0.1216 -0.1519 0.0207 0.0767 0.1523 0.0700 0.0471 -0.0190 0.0003 + 4 C1 2py -0.0449 -0.0708 -0.1349 -0.0910 0.1313 -0.0892 0.1947 0.1141 -0.0061 -0.1910 + 5 C1 *py -0.0130 -0.0247 -0.0582 -0.0692 0.0870 -0.0049 0.1655 0.1287 0.0641 -0.2171 + 6 C1 2pz 0.0239 0.1770 0.0321 -0.1364 -0.1426 0.0493 0.0300 0.1620 0.2370 -0.0031 + 7 C1 *pz -0.0044 0.0525 0.0267 -0.0966 -0.0436 0.0363 0.0601 0.1140 0.1921 -0.0656 + 8 C2 1s -0.0243 0.1041 0.0243 0.0078 0.0236 0.0404 0.0228 0.0340 0.0003 0.0009 + 9 C2 2s 0.0265 -0.1075 -0.0241 -0.0033 -0.0263 -0.0414 -0.0211 -0.0418 -0.0031 -0.0033 + 10 C2 *s 0.0556 -0.3414 -0.0674 -0.0603 -0.0557 -0.1239 -0.0786 -0.0704 0.0102 -0.0164 + 11 C2 2py -0.0774 -0.0465 -0.1304 -0.0688 0.1238 -0.1322 -0.1458 0.1541 -0.0066 0.2053 + 12 C2 *py -0.0183 -0.0025 -0.0764 -0.0528 0.0609 -0.1443 -0.1334 0.1104 0.0498 0.2231 + 13 C2 2pz -0.1540 -0.0142 -0.0547 0.1616 0.1767 0.0378 0.0411 -0.1308 -0.2286 0.0270 + 14 C2 *pz -0.0561 -0.0142 -0.0027 0.0788 0.1070 0.0522 0.0603 -0.0883 -0.1695 -0.0371 + 15 C3 1s -0.0829 -0.0677 -0.0246 0.0286 -0.0207 -0.0366 -0.0427 -0.0074 -0.0021 -0.0004 + 16 C3 2s 0.0854 0.0698 0.0276 -0.0258 0.0197 0.0358 0.0503 0.0056 0.0059 0.0002 + 17 C3 *s 0.2697 0.2198 0.0702 -0.1146 0.0733 0.1182 0.0969 0.0279 0.0098 0.0036 + 18 C3 2py 0.1045 -0.1568 0.0688 -0.0860 -0.2253 0.0930 -0.0141 -0.0275 -0.0069 -0.2273 + 19 C3 *py 0.0301 -0.0500 0.0317 -0.0423 -0.1145 0.0445 -0.0070 -0.0093 -0.0045 -0.1448 + 20 C3 2pz -0.0283 -0.0262 0.0503 0.1448 -0.0957 -0.1622 0.1630 -0.1128 0.2142 -0.0088 + 21 C3 *pz 0.0076 0.0011 0.0298 0.0964 -0.0856 -0.1701 0.0967 -0.1118 0.2586 -0.0102 + 22 C4 1s 0.0838 -0.0458 0.0574 -0.0186 0.0216 0.0467 0.0188 -0.0019 -0.0057 -0.0004 + 23 C4 2s -0.0862 0.0478 -0.0572 0.0223 -0.0245 -0.0531 -0.0152 0.0058 0.0040 0.0033 + 24 C4 *s -0.2806 0.1414 -0.1966 0.0535 -0.0517 -0.1026 -0.0787 -0.0029 0.0326 0.0100 + 25 C4 2py 0.0598 0.0746 0.1081 0.1030 0.1065 -0.0951 0.2044 0.1128 0.0335 0.2061 + 26 C4 *py -0.0003 0.0248 0.0730 0.0603 0.0763 -0.0344 0.1786 0.1190 -0.0220 0.2253 + 27 C4 2pz -0.0663 -0.1668 0.0607 -0.0019 -0.2069 0.0254 0.0764 0.1792 -0.1979 -0.0054 + 28 C4 *pz -0.0322 -0.0535 0.0379 0.0114 -0.1049 0.0371 0.0857 0.1330 -0.1397 0.0527 + 29 C5 1s 0.0042 0.1055 -0.0200 0.0432 -0.0212 -0.0283 -0.0247 -0.0238 0.0079 -0.0015 + 30 C5 2s -0.0058 -0.1095 0.0254 -0.0420 0.0243 0.0269 0.0243 0.0307 -0.0094 -0.0019 + 31 C5 *s 0.0108 -0.3334 0.0228 -0.1512 0.0266 0.0960 0.0838 0.0405 -0.0471 0.0106 + 32 C5 2py 0.0682 0.0348 0.1357 0.1007 0.1121 -0.1578 -0.1256 0.1446 -0.0133 -0.1960 + 33 C5 *py 0.0311 0.0036 0.0521 0.0762 0.0194 -0.1486 -0.1096 0.1199 -0.0685 -0.2077 + 34 C5 2pz 0.1635 -0.0057 0.0155 -0.0617 0.2397 0.0311 -0.0002 -0.1728 0.1892 -0.0164 + 35 C5 *pz 0.0449 0.0013 -0.0066 -0.0316 0.1317 0.0750 0.0322 -0.1049 0.1725 0.0477 + 36 C6 1s -0.0700 -0.0597 -0.0261 0.0155 0.0027 0.0305 0.0536 0.0093 -0.0088 0.0007 + 37 C6 2s 0.0702 0.0614 0.0330 -0.0140 -0.0010 -0.0297 -0.0608 -0.0080 0.0116 -0.0007 + 38 C6 *s 0.2225 0.1917 0.0872 -0.0623 0.0016 -0.0833 -0.1538 -0.0299 0.0663 -0.0079 + 39 C6 2py -0.1175 0.1683 -0.0219 -0.0040 -0.2329 0.1259 -0.0242 -0.0077 0.0279 0.2152 + 40 C6 *py -0.0387 0.0595 -0.0158 0.0053 -0.1660 0.1027 -0.0154 0.0208 0.0312 0.1547 + 41 C6 2pz 0.0762 0.0417 -0.1757 -0.0750 -0.0786 -0.1358 0.1570 -0.0887 -0.1397 0.0104 + 42 C6 *pz 0.0446 0.0137 -0.1401 -0.0393 -0.0921 -0.1583 0.0923 -0.0877 -0.2110 0.0180 + 43 C7 1s -0.0887 -0.0219 0.1216 -0.0582 0.0441 0.0117 -0.0282 -0.0139 0.0330 0.0024 + 44 C7 2s 0.0900 0.0214 -0.1237 0.0579 -0.0446 -0.0104 0.0278 0.0137 -0.0315 -0.0016 + 45 C7 *s 0.2668 0.0668 -0.3908 0.2052 -0.1274 -0.0345 0.1026 0.0589 -0.1075 -0.0178 + 46 C7 2py -0.0851 0.0258 0.1358 -0.1453 0.0066 -0.0879 0.0039 -0.0848 -0.0567 0.0237 + 47 C7 *py -0.0263 0.0230 0.0680 -0.0959 0.0166 -0.1095 0.0050 -0.0873 -0.0800 0.0228 + 48 C7 2pz -0.0523 -0.0777 0.0254 0.1310 0.0593 0.1878 -0.0727 0.1223 0.1686 -0.0163 + 49 C7 *pz -0.0038 -0.0372 -0.0111 0.0871 0.0273 0.1035 -0.0558 0.0781 0.1029 -0.0117 + 50 H1 1s -0.0825 0.0398 -0.0706 -0.0861 0.0480 0.0168 0.1405 0.1244 0.0843 -0.1398 + 51 H1 *s -0.0375 0.0185 -0.0378 -0.0634 0.0294 -0.0172 0.0997 0.0828 0.0607 -0.1121 + 52 H2 1s 0.0216 -0.0891 -0.0637 -0.0824 -0.0106 -0.1257 -0.1182 0.0986 0.0874 0.1330 + 53 H2 *s 0.0076 -0.0434 -0.0333 -0.0520 -0.0025 -0.0798 -0.0810 0.0866 0.0751 0.1109 + 54 H3 1s 0.0708 0.0601 -0.0069 -0.1019 0.0767 0.1400 -0.0630 0.0832 -0.1704 0.0077 + 55 H3 *s 0.0347 0.0295 -0.0061 -0.0608 0.0489 0.0922 -0.0595 0.0602 -0.1448 0.0067 + 56 H4 1s -0.0669 0.0411 -0.1093 -0.0325 -0.0131 -0.0015 -0.1586 -0.1239 0.0635 -0.1426 + 57 H4 *s -0.0336 0.0188 -0.0584 -0.0219 -0.0021 0.0128 -0.1127 -0.0941 0.0524 -0.1200 + 58 H5 1s 0.0089 -0.0905 -0.0436 -0.0975 0.0333 0.1282 0.0955 -0.1160 0.0784 0.1338 + 59 H5 *s 0.0112 -0.0418 -0.0377 -0.0527 0.0132 0.0859 0.0655 -0.0946 0.0655 0.1126 + 60 H6 1s 0.0919 -0.0176 -0.1532 0.1626 -0.0275 0.0994 -0.0087 0.0882 0.0534 -0.0044 + 61 H6 *s 0.0480 -0.0175 -0.0823 0.1018 -0.0149 0.0686 -0.0165 0.0489 0.0406 0.0243 + + + + Molecular orbitals for symmetry species 3: au + + + Orbital 1 2 3 4 + Energy -0.5365 -0.3595 -0.3527 0.0000 + Occ. No. 2.0000 2.0000 2.0000 1.9101 + + 1 C1 2px 0.1893 -0.1408 -0.2346 -0.0613 + 2 C1 *px 0.1739 -0.1677 -0.2764 -0.0721 + 3 C2 2px 0.1800 0.1331 -0.2398 -0.0035 + 4 C2 *px 0.1646 0.1520 -0.2796 -0.0089 + 5 C3 2px 0.1739 0.2820 -0.0070 0.0435 + 6 C3 *px 0.1555 0.3322 -0.0080 0.0702 + 7 C4 2px 0.1788 0.1483 0.2315 0.0016 + 8 C4 *px 0.1628 0.1718 0.2701 0.0043 + 9 C5 2px 0.1881 -0.1274 0.2417 -0.0593 + 10 C5 *px 0.1738 -0.1553 0.2825 -0.0829 + 11 C6 2px 0.1916 -0.2674 0.0090 -0.0039 + 12 C6 *px 0.1729 -0.2995 0.0128 -0.0381 + 13 C7 2px 0.0151 -0.0245 0.0029 0.4754 + 14 C7 *px -0.0068 0.0059 -0.0002 0.5158 + + + + Molecular orbitals for symmetry species 4: bg + + + Orbital 1 2 3 4 + Energy -0.5365 -0.3607 -0.3528 0.0000 + Occ. No. 2.0000 2.0000 2.0000 0.0899 + + 1 C1 2px 0.1863 0.1208 -0.2412 -0.0566 + 2 C1 *px 0.1683 0.1394 -0.2819 -0.0617 + 3 C2 2px 0.1791 -0.1463 -0.2328 0.0099 + 4 C2 *px 0.1632 -0.1688 -0.2721 0.0166 + 5 C3 2px 0.1761 -0.2748 0.0064 0.0458 + 6 C3 *px 0.1594 -0.3191 0.0081 0.0635 + 7 C4 2px 0.1784 -0.1384 0.2383 0.0027 + 8 C4 *px 0.1625 -0.1603 0.2773 0.0102 + 9 C5 2px 0.1853 0.1300 0.2352 -0.0661 + 10 C5 *px 0.1675 0.1513 0.2773 -0.0767 + 11 C6 2px 0.1933 0.2715 -0.0041 -0.0266 + 12 C6 *px 0.1792 0.3132 -0.0090 -0.1066 + 13 C7 2px 0.0275 0.0548 0.0002 0.6839 + 14 C7 *px 0.0136 0.0532 0.0122 0.7319 + + Von Neumann Entropy (Root 1) = 0.26450 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 + 1s 1.9887 1.9886 1.9886 1.9886 1.9887 1.9887 1.9880 0.4669 0.4640 0.4639 0.4640 0.4636 + 2s 0.4046 0.4057 0.4048 0.4056 0.4052 0.4025 0.3883 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.4233 0.4131 0.4183 0.4131 0.4210 0.4184 0.4332 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.6388 0.6381 0.5898 0.6389 0.6397 0.5539 0.5324 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.6038 0.6075 0.6543 0.6074 0.6026 0.6623 0.6027 0.0000 0.0000 0.0000 0.0000 0.0000 + *s 0.8657 0.8553 0.8605 0.8561 0.8660 0.7986 0.8998 0.2911 0.2966 0.2985 0.2972 0.2994 + *px 0.5869 0.5808 0.5889 0.5808 0.5896 0.5676 0.5652 0.0000 0.0000 0.0000 0.0000 0.0000 + *pz 0.2913 0.2898 0.5203 0.2920 0.2809 0.4342 0.3325 0.0000 0.0000 0.0000 0.0000 0.0000 + *py 0.4415 0.4485 0.2145 0.4474 0.4386 0.2491 0.4319 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.2447 6.2274 6.2400 6.2299 6.2322 6.0752 6.1740 0.7580 0.7606 0.7623 0.7612 0.7631 + + N-E -0.2447 -0.2274 -0.2400 -0.2299 -0.2322 -0.0752 -0.1740 0.2420 0.2394 0.2377 0.2388 0.2369 + + H6 + 1s 0.4653 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + *s 0.3061 + *px 0.0000 + *pz 0.0000 + *py 0.0000 + Total 0.7713 + + N-E 0.2287 + + Total electronic charge= 96.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -92.8435 XY= 0.0000 XZ= 0.0000 YY= -72.0164 + YZ= -0.2357 ZZ= -72.3090 + In traceless form (Debye*Ang) + XX= -20.6809 XY= 0.0000 XZ= 0.0000 YY= 10.5599 + YZ= -0.3535 ZZ= 10.1210 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:37:25 2016 /rc=0 --- +--- Module rasscf spent 17 seconds +*** +--- Start Module: caspt2 at Fri Oct 7 14:37:26 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:37:26 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 66 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 33 + Number of active orbitals 2 + Number of secondary orbitals 101 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 2 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + ag bu au bg + Frozen orbitals 7 7 0 0 + Inactive orbitals 14 13 3 3 + Active orbitals 0 0 1 1 + Secondary orbitals 40 41 10 10 + Deleted orbitals 0 0 0 0 + Number of basis functions 61 61 14 14 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100056 + MKRHS : 478360 + SIGMA : 935208 + DIADNS: 702072 + PRPCTL: 1660742 + Available workspace: 262141865 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 1783380 + After reduction: 1772827 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.001138 0.000000 -0.027443 -0.008876 -0.002115 -0.028571 -1.097085 -1.165227 0.005290 + 2 0.000000 -0.001168 0.000000 -0.027723 -0.008988 -0.002125 -0.028669 -1.097481 -1.166153 0.000655 + 3 0.000000 -0.001168 0.000000 -0.027721 -0.008987 -0.002125 -0.028666 -1.097465 -1.166131 0.000134 + 4 0.000000 -0.001168 0.000000 -0.027717 -0.008985 -0.002125 -0.028664 -1.097459 -1.166118 0.000025 + 5 0.000000 -0.001168 0.000000 -0.027717 -0.008985 -0.002125 -0.028664 -1.097459 -1.166118 0.000005 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -534.1182977036 + E2 (Non-variational): -1.1661185542 + E2 (Variational): -1.1661185273 + Total energy: -535.2844162310 + Residual norm: 0.0000006729 + Reference weight: 0.68169 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0021250661 + One Inactive Excited: -0.0563811935 + Two Inactive Excited: -1.1076122946 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +BJAIP 1 Se3.006 In3.002 Se3.006 In3.002 1.07329458 0.03533316 -0.03371303 -0.00119119 +BJAIP 1 Se4.006 In3.002 Se4.006 In3.002 1.08104437 0.03385867 -0.03267923 -0.00110648 +BJAIP 1 Se3.005 In3.003 Se3.005 In3.003 1.02380234 0.03545717 -0.03463345 -0.00122800 +BJAIP 1 Se4.005 In3.003 Se4.005 In3.003 1.02261077 0.03393973 -0.03318890 -0.00112642 +BJAIP 1 Se3.006 In4.002 Se3.006 In4.002 1.07569014 0.03373675 -0.03136489 -0.00105815 +BJAIP 1 Se4.006 In4.002 Se4.006 In4.002 1.08343994 0.03455674 -0.03296308 -0.00113910 +BJAIP 1 Se3.005 In4.003 Se3.005 In4.003 1.02412768 0.03396071 -0.03316062 -0.00112616 +BJAIP 1 Se4.005 In4.003 Se4.005 In4.003 1.02293611 0.03511960 -0.03433239 -0.00120574 +BJAIP 2 Se3.005 In3.001 Se4.005 In4.001 1.39078757 -0.03927987 0.02834812 -0.00111351 +BJAIP 2 Se3.006 In3.001 Se4.006 In4.001 1.43115682 -0.03900473 0.02749376 -0.00107239 +BJAIP 2 Se3.005 In3.002 Se4.005 In4.002 1.03799800 0.04330819 -0.04226452 -0.00183040 +BJAIP 2 Se3.006 In3.002 Se4.006 In4.002 1.07836726 0.06627920 -0.06285718 -0.00416612 +BJAIP 2 Se3.005 In3.003 Se4.005 In4.003 1.02336923 -0.06695503 0.06542527 -0.00438055 +BJAIP 2 Se3.006 In3.003 Se4.006 In4.003 1.06373848 -0.04264782 0.04078793 -0.00173952 +BJAIM 1 Se3.005 In3.002 Se3.006 In3.003 1.04854846 0.04924445 -0.04767501 -0.00234773 +BJAIM 1 Se4.005 In3.002 Se4.006 In3.003 1.05182757 0.04849700 -0.04729246 -0.00229354 +BJAIM 1 Se3.005 In4.002 Se3.006 In4.003 1.04990891 -0.04742083 0.04516855 -0.00214193 +BJAIM 1 Se4.005 In4.002 Se4.006 In4.003 1.05318803 -0.04902184 0.04747298 -0.00232721 +BJAIM 2 Se3.006 In3.003 Se4.005 In4.002 1.04915046 0.04369699 -0.04165003 -0.00181998 +BJAIM 2 Se3.005 In3.003 Se4.006 In4.002 1.05362114 -0.04808572 0.04658277 -0.00223997 +BJAIM 2 Se3.006 In3.002 Se4.005 In4.003 1.04811535 0.04829387 -0.04676745 -0.00225858 +BJAIM 2 Se3.005 In3.002 Se4.006 In4.003 1.05258603 -0.04467292 0.04352940 -0.00194459 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 + 1s 1.9887 1.9886 1.9886 1.9886 1.9887 1.9887 1.9880 0.4665 0.4637 0.4635 0.4637 0.4632 + 2s 0.4065 0.4076 0.4068 0.4076 0.4071 0.4044 0.3906 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.4276 0.4177 0.4227 0.4177 0.4254 0.4230 0.4342 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.6391 0.6384 0.5911 0.6393 0.6400 0.5549 0.5344 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.6047 0.6084 0.6544 0.6083 0.6035 0.6623 0.6042 0.0000 0.0000 0.0000 0.0000 0.0000 + *s 0.8641 0.8537 0.8587 0.8544 0.8644 0.7973 0.8980 0.2922 0.2975 0.2993 0.2981 0.3003 + *px 0.5824 0.5768 0.5844 0.5767 0.5852 0.5637 0.5646 0.0000 0.0000 0.0000 0.0000 0.0000 + *pz 0.2907 0.2896 0.5171 0.2918 0.2806 0.4311 0.3319 0.0000 0.0000 0.0000 0.0000 0.0000 + *py 0.4394 0.4462 0.2152 0.4452 0.4364 0.2493 0.4299 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.2433 6.2270 6.2389 6.2295 6.2314 6.0747 6.1758 0.7587 0.7612 0.7629 0.7618 0.7636 + + N-E -0.2433 -0.2270 -0.2389 -0.2295 -0.2314 -0.0747 -0.1758 0.2413 0.2388 0.2371 0.2382 0.2364 + + H6 + 1s 0.4650 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + *s 0.3062 + *px 0.0000 + *pz 0.0000 + *py 0.0000 + Total 0.7711 + + N-E 0.2289 + + Total electronic charge= 96.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -92.7919 XY= 0.0000 XZ= 0.0000 YY= -72.4402 + YZ= -0.2312 ZZ= -72.6545 + In traceless form (Debye*Ang) + XX= -20.2445 XY= 0.0000 XZ= 0.0000 YY= 10.2830 + YZ= -0.3468 ZZ= 9.9615 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -535.28441623 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 2.71 0.95 + CASPT2 equations 270.60 17.93 + Properties 4.15 0.31 + Gradient/MS coupling 0.00 0.00 + Total time 277.46 19.19 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 0 0.977272 0.955060 + 2 ( 3:1: 1/ 1) 0 2 -0.211990 0.044940 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 103 2 2772910 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:37:47 2016 /rc=0 --- +--- Module caspt2 spent 21 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:37:47 2016 /rc=0 --- +--- Module auto spent 49 seconds diff --git a/test/examples/test044.input.out b/test/examples/test044.input.out new file mode 100644 index 0000000000000000000000000000000000000000..0c1f6b60d1aa7035dbfd0dcd8b9ff123b8acf33e --- /dev/null +++ b/test/examples/test044.input.out @@ -0,0 +1,2319 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test044.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test044.input.31482 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:37:47 2016 + +++ --------- Input file --------- + + >export MOLCAS_THR=1 + >export MOLCAS_PRINT=Verbose + &SEWARD &END + Title + LiF + Symmetry + X Y + ChoInput + thrc + 1.0d-6 + EndChoInput + Basis set + Li.ANO-S...3s1p. + Li 0.00000000 0.00000000 0.00000000 + End of basis + Basis set + F.ANO-S...3s2p1d. + F 0.00000000 0.00000000 8.5000 + End of basis + &RASSCF &END + LUMOrb + Symmetry + 1 + Spin + 1 + nActEl + 6 0 0 + Inactive + 3 0 0 0 + Ras2 + 2 2 2 0 + CIRoots + 2 2 1 + ChoInput + NoLK + EndChoInput + &CASPT2 &END + Frozen + 1 0 0 0 + MultiState + 2 1 2 + Maxiterations + 40 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:37:48 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:37:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Basis Set 1 Label: LI.ANO-S...3S1P. + Basis set is read from library:basis_library + Basis Set Reference(s): + K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos + Theor. Chim. Acta 90, 87 (1995) + + + + + Basis Set 2 Label: F.ANO-S...3S2P1D. + Basis set is read from library:basis_library + Basis Set Reference(s): + K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos + Theor. Chim. Acta 90, 87 (1995) + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Cholesky decomposed two-electron repulsion integrals + - CD Threshold: 0.10E-05 + + **************************************************************************************** + * * + * LiF * + * * + **************************************************************************************** + + Integrals are discarded if absolute value <: 0.10E-39 + Integral cutoff threshold is set to <: 0.10E-39 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:LI.ANO-S...3S1P...... + + Valence basis set: + ================== + Associated Effective Charge 3.000000 au + Associated Actual Charge 3.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 4 1 X + + Label Cartesian Coordinates / Bohr + + LI 0.0000000000 0.0000000000 0.0000000000 + Basis set label:F.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 9.000000 au + Associated Actual Charge 9.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + + Label Cartesian Coordinates / Bohr + + F 0.0000000000 0.0000000000 8.5000000000 + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 LI 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 F 0.000000 0.000000 8.500000 0.000000 0.000000 4.498006 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 26.01441 + + Center of mass + X Y Z + 0.00000 0.00000 6.20758 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + 0.00000 0.00000 -6.20758 7.01600 + 0.00000 0.00000 2.29242 18.99840 + + The Moment of Inertia Tensor / au + X Y Z + X 0.6748E+06 + Y 0.0000E+00 0.6748E+06 + Z 0.0000E+00 0.0000E+00 0.0000E+00 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.6748E+06 0.6748E+06 0.0000E+00 + X' Y' Z' + Eigenvectors: + X 0.1000E+01 0.0000E+00 0.0000E+00 + Y 0.0000E+00 0.1000E+01 0.0000E+00 + Z 0.0000E+00 0.0000E+00 0.1000E+01 + + The Rotational Constants + (cm-1) (GHz) + 0.163 4.875 + 0.163 4.875 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -1.000 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0) = 0.000 + + E(J= 1) = 0.325 + + E(J= 2) = 0.976 + + E(J= 3) = 1.951 + + E(J= 4) = 3.252 + + E(J= 5) = 4.878 + + + + Primitive basis info: + --------------------- + + + + ***************************************************** + ******** Primitive Basis Functions (Valence) ******** + ***************************************************** + + + Basis set:LI.ANO-S...3S1P...... + + Type + s + No. Exponent Contraction Coefficients + 1 0.135944660D+04 0.000843 -0.000125 0.000114 + 2 0.204026470D+03 0.006484 -0.000967 0.001071 + 3 0.465495410D+02 0.032456 -0.004877 0.003999 + 4 0.132325940D+02 0.117389 -0.018287 0.023019 + 5 0.428614800D+01 0.294223 -0.049182 0.034322 + 6 0.149554200D+01 0.450408 -0.097719 0.171976 + 7 0.542238000D+00 0.254709 -0.138566 0.104144 + 8 0.739680000D-01 0.010036 0.584271 -1.902384 + 9 0.280950000D-01 -0.002961 0.503530 1.773033 + 10 0.983300000D-02 0.000164 0.012246 0.048795 + + Type + p + No. Exponent Contraction Coefficients + 11 0.389200000D+00 0.094316 + 12 0.121700000D+00 0.333266 + 13 0.380000000D-01 0.623017 + 14 0.119000000D-01 0.125792 + + + Basis set:F.ANO-S...3S2P1D...... + + Type + s + No. Exponent Contraction Coefficients + 15 0.135215230D+05 0.000801 -0.000185 0.000194 + 16 0.202869160D+04 0.006164 -0.001461 0.001727 + 17 0.462373920D+03 0.031242 -0.007249 0.007172 + 18 0.131373660D+03 0.116103 -0.029404 0.037385 + 19 0.429745310D+02 0.303522 -0.079572 0.070844 + 20 0.155714400D+02 0.446169 -0.177047 0.285231 + 21 0.603223200D+01 0.238676 -0.097844 -0.038992 + 22 0.130721500D+01 0.013927 0.580604 -1.330440 + 23 0.388869000D+00 -0.003305 0.526893 0.924979 + 24 0.136104000D+00 0.001266 0.032840 0.434379 + + Type + p + No. Exponent Contraction Coefficients + 25 0.441473030D+02 0.016567 -0.016775 + 26 0.999342600D+01 0.104223 -0.100962 + 27 0.295324600D+01 0.318038 -0.401419 + 28 0.918597000D+00 0.480735 -0.261641 + 29 0.266824000D+00 0.309224 0.518356 + 30 0.933880000D-01 0.061370 0.518340 + + Type + d + No. Exponent Contraction Coefficients + 31 0.374420000D+01 0.298552 + 32 0.100320000D+01 0.725174 + 33 0.268800000D+00 0.181528 + + Number of primitives 65 + Number of basis functions 20 + + + SO/AO info: + ----------- + + + ************************************************** + ******** Symmetry adapted Basis Functions ******** + ************************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: z + + Basis Label Type Center Phase + 1 LI 1s 1 1 + 2 LI 2s 1 1 + 3 LI 3s 1 1 + 4 LI 2pz 1 1 + 5 F 1s 2 1 + 6 F 2s 2 1 + 7 F 3s 2 1 + 8 F 2pz 2 1 + 9 F 3pz 2 1 + 10 F 3d0 2 1 + 11 F 3d2+ 2 1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xz, Ry + + Basis Label Type Center Phase + 12 LI 2px 1 1 + 13 F 2px 2 1 + 14 F 3px 2 1 + 15 F 3d1+ 2 1 + + Irreducible representation : b2 + Basis function(s) of irrep: y, yz, Rx + + Basis Label Type Center Phase + 16 LI 2py 1 1 + 17 F 2py 2 1 + 18 F 3py 2 1 + 19 F 3d1- 2 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xy, Rz, I + + Basis Label Type Center Phase + 20 F 3d2- 2 1 + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 4 1 + + + Nuclear Potential Energy 3.17647059 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 4 1 + + + +******************************************************************************** +* * +* Cholesky Decomposition of Two-Electron Repulsion Integrals * +* * +******************************************************************************** + + + + + +***** Cholesky initialization completed ***** +Total CPU time: 0 hours 0 minutes 0.00 seconds +Total wall time: 0 hours 0 minutes 0.00 seconds + + + +***** Starting Cholesky diagonal setup ***** + + + +***** Cholesky diagonal setup completed ***** +Total CPU time: 0 hours 0 minutes 0.00 seconds +Total wall time: 0 hours 0 minutes 0.01 seconds + + + +***** Starting Cholesky decomposition ***** + + + Timing of Cholesky map generation + ================================= + +Total CPU time: 0 hours 0 minutes 0.06 seconds +Total wall time: 0 hours 0 minutes 0.05 seconds + + + Timing of Cholesky vector generation + ==================================== + +Total CPU time: 0 hours 0 minutes 0.94 seconds +Total wall time: 0 hours 0 minutes 0.14 seconds + + + +***** Cholesky decomposition completed ***** +Total CPU time: 0 hours 0 minutes 1.04 seconds +Total wall time: 0 hours 0 minutes 0.19 seconds + + + +***** Starting Cholesky diagonal check ***** + + + +***** Cholesky diagonal check completed ***** +Total CPU time: 0 hours 0 minutes 0.01 seconds +Total wall time: 0 hours 0 minutes 0.00 seconds + + + +***** Starting Cholesky finalization ***** + + + +***** Cholesky finalization completed ***** +Total CPU time: 0 hours 0 minutes 0.05 seconds +Total wall time: 0 hours 0 minutes 0.01 seconds + + + +***** Starting Cholesky statistics ***** + + + Cholesky Decomposition Statistics + ================================= + + + Configuration + ------------- +Decomposition algorithm : two-step +1-center decomposition : Off +Decomposition threshold : 1.0000D-06 +Initial diagonal prescreening : 1.0000D-14 +Initial diagonal screening : 0.0000D+00 +First screening damping : 1.0000D+03 (screening on) +Second screening damping : 1.0000D+03 (screening on) +Span factor : 1.0000D-02 +Max. #Cholesky vectors per symmetry : 87 +Max. #reduced sets (i.e., integral passes): 210 +Min. #qualified required for decomposition: 50 +Max. #qualified per symmetry : 100 +Max. memory fraction for qualified columns: 33.3333% +Max. #shell pair allowed per integral pass: generic +Qualification algorithm : sorting +Algorithm for Cholesky vector I/O : lrgbuf/rs2rs +Address mode for Cholesky vector I/O : word addr. +Memory fraction used as vector buffer : 35.0000% + + + Vector statistics + ----------------- + +Sym. N Full Mmax M M/Full M/Mmax M/N +-------------------------------------------------------------------------- + 1 11 87 87 53 0.6092 0.6092 4.8182 + 2 4 48 48 27 0.5625 0.5625 6.7500 + 3 4 48 48 27 0.5625 0.5625 6.7500 + 4 1 27 27 13 0.4815 0.4815 13.0000 +-------------------------------------------------------------------------- + 20 210 210 120 0.5714 0.5714 6.0000 +-------------------------------------------------------------------------- + + %Saving relative to +Sym. Storage 1st Red. Set Full +--------------------------------------------- + 1 27.961 kb 22.3813 22.3813 + 2 8.062 kb 20.3704 20.3704 + 3 8.062 kb 20.3704 20.3704 + 4 2.148 kb 21.6524 21.6524 +--------------------------------------------- +Total: 46.234 kb 21.6574 21.6574 +--------------------------------------------- +Total storage corresponds to 90.240927% of the 1st reduced set integral matrix. + + + Integral statistics + ------------------- + +#Shells : 5 +#Shell Pair Distributions: 15 +#Integral passes : 4 +#Calls to integral prog. : 20 +#Shell Pairs Calculated : 13 ( 86.667 % of total) +#Shell Pairs Repeated : 7 ( 53.846 % of calculated) + +#Calculations #Shell Pairs Percentage +------------------------------------------- + 1 6 40.000 + 2 7 46.667 +------------------------------------------- + + + Section timings + --------------- + + CPU time Wall time +Section hours min. sec. hours min. sec. +--------------------------------------------------------------- +Initialization 0 0 0.0 0 0 0.0 +Diagonal setup 0 0 0.0 0 0 0.0 +Cholesky decomposition 0 0 1.0 0 0 0.2 +Diagonal check 0 0 0.0 0 0 0.0 +Finalization 0 0 0.0 0 0 0.0 +--------------------------------------------------------------- + + + Timing of decomposition driver + ------------------------------ + +Task Component CPU (min.) % Wall (min.) % +------------------------------------------------------------------------- +Integrals calculation 0.00 8.00 0.00 47.37 + I/O, qualifieds 0.00 0.00 0.00 0.00 +Decomposition I/O, qualifieds 0.00 0.00 0.00 0.00 + I/O, vectors 0.00 0.00 0.00 0.00 + vector subtraction 0.00 0.00 0.00 0.00 +Misc. qualification 0.00 0.00 0.00 0.00 + red. set write 0.00 0.00 0.00 0.00 + info write 0.00 2.00 0.00 0.00 + etc. 0.01 90.00 0.00 52.63 +------------------------------------------------------------------------- +Total: 0.02 0.00 +------------------------------------------------------------------------- +Total #system calls for vector read : 0 +Total #DGEMM calls for vector subtr.: 12 + + + +***** Cholesky statistics completed ***** +Total CPU time: 0 hours 0 minutes 0.49 seconds +Total wall time: 0 hours 0 minutes 0.03 seconds + + + + + +***** Cholesky procedure completed ***** +Total CPU time: 0 hours 0 minutes 1.90 seconds +Total wall time: 0 hours 0 minutes 0.26 seconds + + + Cholesky vectors 53 27 27 13 + + + + Input file to MOLDEN was generated! + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 2 ONEINT 0.99 0.00 1.95 0.04 18.56 + 7 CHRED 0.52 0.02 0.02 0.01 0.01 + 8 CHVEC1 1.75 0.00 0.03 0.00 0.03 + 9 CHVEC2 0.50 0.00 0.01 0.00 0.01 + 10 CHVEC3 0.50 0.00 0.01 0.00 0.01 + 11 RUNFILE 0.06 0.01 0.05 0.01 0.05 + 12 CHORST 0.31 0.00 0.00 0.03 0.00 + 13 CHOMAP 0.00 0.00 0.00 0.00 0.00 + 14 RUNFILE 0.05 0.01 0.05 0.01 0.05 + 15 CHOSEL2 0.01 0.00 0.00 0.00 0.00 + 16 CHOSEL3 0.01 0.00 0.00 0.00 0.00 + 17 CHOSEL4 0.00 0.00 0.00 0.00 0.00 + 22 RYSRW 0.67 0.02 0.53 0.00 0.00 + 77 ONEINT 0.99 0.00 1.95 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 0.07 4.59 0.10 18.72 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + CPU times: + 1 + k4 0.00 + k2 0.01 + Seward 2.01 + Communication 0.00 + + Elapsed times: + 1 + k4 0.00 + k2 0.01 + Seward 0.58 + Communication 0.00 + + Task statistic: + 1 + Tasks 0. + SO_ShlQ 0. + +--- Stop Module: seward at Fri Oct 7 14:37:49 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:37:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:37:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Orbital specification was read from input. + + + Header of the ONEINT file: + -------------------------- + LiF + Integrals generated by seward 4.2.0 , Fri Oct 7 14:37:48 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 LI 0.00000 0.00000 0.00000 + 2 F 0.00000 0.00000 4.49801 + -------------------------------------------- + Nuclear repulsion energy = 3.176471 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 6 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 3 + Number of active orbitals 6 + Number of secondary orbitals 11 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 0 0 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 6 2 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 4 1 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 2 + Root chosen for geometry opt. 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + max. size of the explicit Hamiltonian 55 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Cholesky + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-05 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title:Guess orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 7 0 -106.78984221 0.00E+00 0.31E-01 4 8 1 0.31E-01* 0.47 0.00 SX NO 0.00 + 2 1 6 0 -106.79216879 -0.23E-02* -0.37E-01 3 11 1 -0.16E-01* 0.46 0.00 SX NO 0.00 + 3 1 6 0 -106.79421520 -0.20E-02* -0.49E-01 2 3 3 -0.14E-01* 0.44 0.00 SX NO 0.00 + 4 1 7 0 -106.79716739 -0.30E-02* 0.59E-01 2 3 3 -0.15E-01* 0.40 0.00 SX NO 0.00 + 5 1 8 0 -106.80088970 -0.37E-02* 0.32E+00* 4 8 1 -0.16E-01* 0.37 2.50 QN YES 0.00 + 6 1 9 0 -106.81667879 -0.16E-01* -0.20E+00* 3 11 1 0.42E-01* 0.29 2.50 LS YES 0.00 + 7 1 9 0 -106.82430146 -0.76E-02* 0.33E+00* 4 8 1 0.21E-01* 0.29 2.50 QN YES 0.00 + 8 1 8 0 -106.83537168 -0.11E-01* -0.26E+00* 4 8 1 0.52E-01* 0.28 1.57 QN YES 0.00 + 9 1 8 0 -106.84050858 -0.51E-02* -0.99E-01 4 8 1 0.66E-01* 0.27 1.35 QN YES 0.00 + 10 1 8 0 -106.84246296 -0.20E-02* 0.10E+00* 4 8 1 0.62E-01* 0.27 2.50 LS YES 0.00 + 11 1 8 0 -106.84337043 -0.91E-03* 0.13E-01 4 8 1 0.57E-01* 0.27 1.25 QN YES 0.00 + 12 1 8 0 -106.84479865 -0.14E-02* -0.19E-01 3 11 1 -0.47E-01* 0.27 2.04 QN YES 0.00 + 13 1 8 0 -106.84625723 -0.15E-02* -0.92E-02 3 11 1 -0.35E-01* 0.27 1.54 QN YES 0.00 + 14 1 8 0 -106.84677394 -0.52E-03* -0.89E-02 3 11 1 -0.14E-01* 0.27 2.00 LS YES 0.00 + 15 1 8 0 -106.84680429 -0.30E-04* -0.52E-02 1 3 3 0.88E-02* 0.27 0.55 QN YES 0.00 + 16 1 7 0 -106.84698165 -0.18E-03* 0.27E-02 1 3 3 0.43E-02* 0.27 1.54 LS YES 0.00 + 17 1 7 0 -106.84700708 -0.25E-04* 0.16E-02 4 8 1 0.32E-02* 0.27 1.04 QN YES 0.00 + 18 1 6 0 -106.84702446 -0.17E-04* 0.73E-03 4 8 1 0.99E-03* 0.27 1.46 LS YES 0.00 + 19 1 7 0 -106.84702610 -0.16E-05* 0.81E-03 3 11 1 0.34E-03* 0.27 0.92 QN YES 0.00 + 20 1 6 0 -106.84702668 -0.58E-06 0.31E-02 3 11 1 0.31E-03* 0.27 2.30 QN YES 0.00 + 21 1 6 0 -106.84702748 -0.80E-06 0.92E-03 3 11 1 -0.63E-03* 0.27 1.01 QN YES 0.00 + 22 1 6 0 -106.84702770 -0.22E-06 0.12E-02 3 11 1 -0.25E-03* 0.27 2.32 LS YES 0.00 + 23 1 5 0 -106.84702780 -0.10E-06 0.14E-03 3 11 1 0.19E-03* 0.27 0.95 QN YES 0.00 + 24 1 5 0 -106.84702782 -0.20E-07 0.19E-03 3 11 1 0.40E-04 0.27 1.98 QN YES 0.00 + Convergence after 24 iterations + 25 1 5 0 -106.84702783 -0.95E-08 0.19E-03 1 11 1 0.14E-04 0.27 1.98 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -106.857596 + conf/sym 11 22 33 Coeff Weight + 8 20 20 20 -0.56061 0.31428 + 9 20 20 ud -0.05188 0.00269 + 12 ud 20 20 -0.80896 0.65442 + 13 ud 20 ud 0.07784 0.00606 + 20 20 ud 20 -0.05188 0.00269 + 21 20 ud ud 0.05117 0.00262 + 24 ud ud 20 0.07784 0.00606 + 25 ud ud ud 0.05550 0.00308 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -106.836460 + conf/sym 11 22 33 Coeff Weight + 8 20 20 20 0.80434 0.64696 + 9 20 20 ud 0.08537 0.00729 + 10 20 20 02 -0.05789 0.00335 + 12 ud 20 20 -0.56291 0.31687 + 13 ud 20 ud 0.05004 0.00250 + 20 20 ud 20 0.08537 0.00729 + 21 20 ud ud -0.07441 0.00554 + 24 ud ud 20 0.05004 0.00250 + 36 20 02 20 -0.05789 0.00335 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.715768 0.284162 + sym 2: 1.978412 0.021623 + sym 3: 1.978412 0.021623 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.927823 0.072027 + sym 2: 1.974598 0.025477 + sym 3: 1.974598 0.025477 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 6 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 3 + Number of active orbitals 6 + Number of secondary orbitals 11 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 3 0 0 0 + Active orbitals 2 2 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 2 2 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 6 2 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 4 1 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 55 + Number of determinants 66 + Number of root(s) required 2 + CI roots used 1 2 + weights 0.500 0.500 + highest root included in the CI 2 + Root passed to geometry opt. 2 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -106.84702783 + RASSCF energy for state 2 -106.83645967 + Super-CI energy 0.00000000 + RASSCF energy change -0.00000001 + Max change in MO coefficients -0.196E-03 + Max non-diagonal density matrix element 0.194E-03 + Maximum BLB matrix element 0.140E-04 + (orbital pair 1, 11 in symmetry 1) + Norm of electronic gradient 0.815E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -106.85759599 + RASSCF root number 2 Total energy = -106.83645967 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 + Energy -26.1899 -2.5765 -1.3959 0.0000 0.0000 0.0328 0.1130 + Occ. No. 2.0000 2.0000 2.0000 1.4999 0.5000 0.0000 0.0000 + + 1 LI 1s 0.0000 1.0000 0.0000 -0.0003 0.0021 -0.0005 0.0006 + 2 LI 2s 0.0000 -0.0021 -0.0009 -0.0062 1.0015 -0.0151 -0.0143 + 3 LI 3s 0.0000 0.0007 -0.0010 -0.0003 -0.0046 0.1221 -1.0000 + 4 LI 2pz 0.0001 -0.0003 -0.0012 0.0024 -0.0090 -0.9996 -0.1393 + 5 F 1s -1.0000 0.0000 0.0001 0.0000 -0.0021 0.0056 0.0074 + 6 F 2s -0.0001 0.0001 -0.9997 0.0003 -0.0265 0.0647 0.0818 + 7 F 3s 0.0000 0.0001 -0.0154 0.0028 -0.0055 0.0159 0.0212 + 8 F 2pz 0.0000 0.0000 -0.0005 -0.9993 0.0254 -0.0578 -0.0506 + 9 F 3pz 0.0000 0.0000 0.0006 -0.0376 0.0060 -0.0160 -0.0293 + 10 F 3d0 0.0001 0.0000 0.0008 0.0017 0.0005 -0.0004 0.0005 + 11 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 + Energy 0.0000 0.0000 0.0257 + Occ. No. 1.9754 0.0246 0.0000 + + 1 LI 2px 0.0044 0.0043 1.0020 + 2 F 2px 0.9985 -0.0531 -0.0214 + 3 F 3px 0.0528 0.9983 -0.0658 + 4 F 3d1+ -0.0010 -0.0065 -0.0001 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 + Energy 0.0000 0.0000 0.0257 + Occ. No. 1.9754 0.0246 0.0000 + + 1 LI 2py 0.0044 0.0043 -1.0020 + 2 F 2py 0.9985 -0.0531 0.0214 + 3 F 3py 0.0528 0.9983 0.0658 + 4 F 3d1- -0.0010 -0.0065 0.0001 + + Von Neumann Entropy (Root 1) = 0.76191 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + LI F + 1s 2.0000 2.0000 + 2s 0.6875 1.9992 + 2px 0.0002 1.9765 + 2pz 0.0001 1.3091 + 2py 0.0002 1.9765 + 3s 0.0000 0.0004 + 3px 0.0000 0.0233 + 3pz 0.0000 0.0036 + 3py 0.0000 0.0233 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0000 0.0000 + 3d0 0.0000 0.0000 + 3d1- 0.0000 0.0000 + 3d2- 0.0000 0.0000 + Total 2.6880 9.3120 + + N-E 0.3120 -0.3120 + + Total electronic charge= 12.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -12.00000000 + Total nuclear 12.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 -79.18054983 + Total nuclear 0.00000000 0.00000000 76.50000000 + Total 0.00000000 0.00000000 -2.68054983 + Total 0.00000000 0.00000000 -6.81327778 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -8.62086054 0.00000000 0.00000000 -8.62086054 0.00000000 -160.01115239 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 162.89886597 + Total -8.62086054 0.00000000 0.00000000 -8.62086054 0.00000000 2.88771359 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 75.69514592 0.00000000 0.00000000 75.69514592 0.00000000 -151.39029184 + Total nuclear -81.44943299 0.00000000 0.00000000 -81.44943299 0.00000000 162.89886597 + Total -5.75428707 0.00000000 0.00000000 -5.75428707 0.00000000 11.50857413 + + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + LI F + Nuclear 3.0000 9.0000 + Electronic -2.6902 -9.3098 + + Total 0.3098 -0.3098 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + ------------------------------------------------------------------------------------- + NBO located 6.000 core electrons. + NBO located 3.956 lone pair electrons. + The remaining 2.044 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 2) = 0.42059 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + LI F + 1s 2.0000 2.0000 + 2s 0.3128 1.9992 + 2px 0.0002 1.9630 + 2pz 0.0009 1.6865 + 2py 0.0002 1.9630 + 3s 0.0003 0.0004 + 3px 0.0000 0.0369 + 3pz 0.0000 0.0000 + 3py 0.0000 0.0369 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0000 0.0000 + 3d0 0.0000 0.0000 + 3d1- 0.0000 0.0000 + 3d2- 0.0000 0.0000 + Total 2.3144 9.6856 + + N-E 0.6856 -0.6856 + + Total electronic charge= 12.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -12.00000000 + Total nuclear 12.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 -82.23541858 + Total nuclear 0.00000000 0.00000000 76.50000000 + Total 0.00000000 0.00000000 -5.73541858 + Total 0.00000000 0.00000000 -14.57797932 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -7.01347777 0.00000000 0.00000000 -7.01347777 0.00000000 -147.74046258 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 162.89886597 + Total -7.01347777 0.00000000 0.00000000 -7.01347777 0.00000000 15.15840339 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 70.36349241 0.00000000 0.00000000 70.36349241 0.00000000 -140.72698481 + Total nuclear -81.44943299 0.00000000 0.00000000 -81.44943299 0.00000000 162.89886597 + Total -11.08594058 0.00000000 0.00000000 -11.08594058 0.00000000 22.17188116 + + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + LI F + Nuclear 3.0000 9.0000 + Electronic -2.3111 -9.6889 + + Total 0.6889 -0.6889 + + Natural Bond Order Analysis for root number: 2 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + ------------------------------------------------------------------------------------- + NBO located 6.000 core electrons. + NBO located 3.949 lone pair electrons. + The remaining 2.052 electrons are to be considered as diffuse + + + Input file to MOLDEN was generated! + + + Input file to MOLDEN was generated! + + + Input file to MOLDEN was generated! + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + + + Timings + ------- + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + time fraction + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 1) Input section : 0.01 0.02 + - Input processing : 0.01 0.02 + - Create GUGA tables : 0.00 0.00 + - Create determinant tables : 0.00 0.00 + 2) Wave function optimization : 0.23 0.57 + - transformation section : 0.07 0.18 + . AO=>MO integral transformation : 0.00 0.00 + . Fock-matrix generation : 0.00 0.00 + - CI optimization : 0.13 0.33 + . construct Hdiag : 0.00 0.00 + . construct Hsel : 0.08 0.20 + . Davidson diagonalization : 0.00 0.00 + .. sigma vector generation : 0.00 0.00 + .. HCSCE : 0.00 0.00 + .. page_in/page_out : 0.00 0.00 + . density matrix generation : 0.04 0.10 + - orbital optimization : 0.03 0.07 + 3) Output section : 0.16 0.40 + - Create/update the file RELAX : 0.01 0.03 + - Create/update the file RUNFILE : 0.00 0.00 + - Create/update the file JOBIPH : 0.15 0.38 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total : 0.40 1.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 7 CHRED 0.52 0.88 0.72 0.00 0.00 + 8 CHVEC1 1.75 0.11 0.76 0.00 0.00 + 9 CHVEC2 0.50 0.11 0.22 0.00 0.00 + 11 RUNFILE 0.05 0.01 0.05 0.00 0.00 + 12 CHVEC4 0.13 0.11 0.06 0.00 0.00 + 13 TRAINT 0.01 0.02 0.13 0.03 0.14 + 14 CHORST 0.31 0.03 0.00 0.00 0.00 + 15 JOBIPH 0.58 0.12 0.58 0.40 12.03 + 16 CHOMAP 0.00 0.00 0.00 0.00 0.00 + 17 RUNFILE 0.05 0.01 0.05 0.00 0.00 + 27 TEMP02 0.02 0.43 0.19 0.11 0.05 + 37 TEMP01 0.00 0.00 0.00 0.00 0.00 + 77 ONEINT 0.99 0.35 218.84 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 2.18 221.60 0.54 12.22 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + +--- Stop Module: rasscf at Fri Oct 7 14:37:51 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 14:37:52 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:37:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### User changed nr of frozen orbitals. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + + ****************** WARNING ******************** + Default frozen orbitals as max of non valence + orbitals and orbitals frozen in the CASSCF is + overwritten by user input. This if of course + O.K., but may give problems to inexperienced + users, hence this warning. +Default values: 2 0 0 0 + *********************************************** + + + Header of the ONEINT file: + -------------------------- + LiF + Integrals generated by seward 4.2.0 , Fri Oct 7 14:37:48 2016 + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 LI 0.00000 0.00000 0.00000 + 2 F 0.00000 0.00000 4.49801 + -------------------------------------------- + Nuclear repulsion energy = 3.176471 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 4 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 2 + Number of active orbitals 6 + Number of secondary orbitals 11 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 55 + Number of root(s) available 2 + Root passed to geometry opt. 2 + A file JOBMIX will be created. + This is a MULTISTATE CASSCF reference + Number of CI roots used 2 + These are: 1 2 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 2 0 0 0 + Active orbitals 2 2 2 0 + Secondary orbitals 6 2 2 1 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 4 1 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 104254 + MKRHS : 102468 + SIGMA : 111568 + DIADNS: 648 + PRPCTL: 112712 + Available workspace: 262134345 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- + The internal wave function representation has been changed to use quasi-canoni + cal orbitals: + those which diagonalize the Fock matrix within inactive-inactive, + active-active and virtual-virtual submatrices. + + + Molecular orbitals: + ------------------- + + Title: Quasi-canonical orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy 0.0000 -2.5412 -1.4794 -0.3794 -0.0732 0.0452 0.1236 0.8839 1.4772 2.8947 + + 1 LI 1s 0.0000 1.0000 0.0000 -0.0001 0.0021 -0.0004 0.0006 -0.0023 0.0003 0.0000 + 2 LI 2s 0.0000 -0.0021 -0.0009 0.1310 0.9929 -0.0150 -0.0135 -0.1012 0.0521 0.0083 + 3 LI 3s 0.0000 0.0007 -0.0010 -0.0010 -0.0046 0.0895 -1.0031 -0.0747 0.1008 0.0028 + 4 LI 2pz 0.0001 -0.0003 -0.0012 0.0011 -0.0092 -1.0026 -0.1055 -0.1620 0.1200 0.0141 + 5 F 1s -1.0000 0.0000 0.0001 -0.0003 -0.0021 0.0058 0.0072 0.0017 -0.0015 -0.0003 + 6 F 2s -0.0001 0.0001 -0.9997 -0.0033 -0.0263 0.0673 0.0796 0.0195 -0.0015 -0.0022 + 7 F 3s 0.0000 0.0001 -0.0154 0.0020 -0.0058 0.0128 0.0171 -0.0327 -1.0143 -0.0024 + 8 F 2pz 0.0000 0.0000 -0.0005 -0.9864 0.1620 -0.0595 -0.0487 0.0220 0.0078 -0.0006 + 9 F 3pz 0.0000 0.0000 0.0006 -0.0364 0.0111 -0.0130 -0.0272 -1.0238 0.0715 0.0042 + 10 F 3d0 0.0001 0.0000 0.0008 0.0017 0.0002 -0.0010 0.0005 -0.0008 0.0001 -1.0001 + 11 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 + Energy 2.9028 + + 1 LI 1s 0.0000 + 2 LI 2s 0.0000 + 3 LI 3s 0.0000 + 4 LI 2pz 0.0000 + 5 F 1s 0.0000 + 6 F 2s 0.0000 + 7 F 3s 0.0000 + 8 F 2pz 0.0000 + 9 F 3pz 0.0000 + 10 F 3d0 0.0000 + 11 F 3d2+ 1.0000 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 4 + Energy -0.5955 0.8311 0.0406 2.8963 + + 1 LI 2px 0.0043 0.0044 1.0020 0.0072 + 2 F 2px 0.9998 -0.0173 -0.0214 0.0006 + 3 F 3px 0.0169 0.9996 -0.0658 0.0061 + 4 F 3d1+ -0.0008 -0.0065 -0.0005 1.0000 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 + Energy -0.5955 0.8311 0.0406 2.8963 + + 1 LI 2py 0.0043 0.0044 -1.0020 -0.0072 + 2 F 2py 0.9998 -0.0173 0.0214 -0.0006 + 3 F 3py 0.0169 0.9996 0.0658 -0.0061 + 4 F 3d1- -0.0008 -0.0065 0.0005 -1.0000 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 + Energy 2.9028 + + 1 F 3d2- 1.0000 + + + With new orbitals, the CI array of state 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 8 ( 3:1: 2/ 2) 20 20 20 -0.699522 0.489331 + 9 ( 3:1: 3/ 2) 20 20 ud -0.076886 0.005911 + 12 ( 3:1: 2/ 3) ud 20 20 -0.677538 0.459057 + 16 ( 3:1: 2/ 4) 02 20 20 0.146959 0.021597 + 20 ( 5:2: 1/ 1) 20 ud 20 -0.076886 0.005911 + 21 ( 5:2: 2/ 1) 20 ud ud 0.054858 0.003009 + 25 ( 5:2: 2/ 2) ud ud ud 0.051721 0.002675 + +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Find transformation matrices to eigenbasis of block-diagonal part of H0. + Eliminate linear dependency. Thresholds for: + Initial squared norm : 0.1000E-09 + Eigenvalue of scaled S: 0.1000E-07 + + Condition numbers are computed after diagonal scaling and after removal of + linear dependency. Resulting sizes, condition numbers, and times: + + Case VJTU + Size: 56 56 56 48 + Reduced: 50 0 0 0 + Cond nr: 0.20E+09 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJTIP + Size: 9 4 4 4 + Reduced: 9 0 0 0 + Cond nr: 0.18E+05 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJTIM + Size: 3 4 4 4 + Reduced: 3 0 0 0 + Cond nr: 6.4 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case ATVX + Size: 56 56 56 48 + Reduced: 50 49 49 46 + Cond nr: 0.16E+09 0.19E+09 0.19E+09 0.18E+05 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case AIVX + Size: 24 16 16 16 + Reduced: 23 16 16 15 + Cond nr: 0.54E+05 80. 80. 0.31E+03 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJAIP + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 4.0 1.3 1.3 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJAIM + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 4.0 1.3 1.3 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BVATP + Size: 9 4 4 4 + Reduced: 9 4 4 4 + Cond nr: 0.12E+06 23. 23. 0.13E+03 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BVATM + Size: 3 4 4 4 + Reduced: 3 4 4 4 + Cond nr: 6.1 16. 16. 55. + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BJATP + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 4.0 1.3 1.3 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BJATM + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 4.0 1.3 1.3 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + CPU Sum: 0.0 0.0 0.0 0.0 + Total nr of CASPT2 parameters: + Before reduction: 2390 + After reduction: 2298 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 -0.000016 -0.000337 -0.027060 -0.037321 -0.000693 -0.057046 -0.009640 -0.006413 -0.138524 0.000232 + 2 -0.000016 -0.000337 -0.027077 -0.037324 -0.000693 -0.057046 -0.009640 -0.006413 -0.138545 0.000020 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Correlation energy /Case, /Symm, and sums: + VJTU -0.00001578 0.00000000 0.00000000 0.00000000 -0.00001578 + VJTIP -0.00033703 0.00000000 0.00000000 0.00000000 -0.00033703 + VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + ATVX -0.02699805 -0.00003711 -0.00003711 -0.00000504 -0.02707732 + AIVX -0.02741122 -0.00411233 -0.00411233 -0.00168825 -0.03732414 + VJAIP -0.00069162 -0.00000059 -0.00000059 0.00000000 -0.00069280 + VJAIM -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000001 + BVATP -0.02219552 -0.00254867 -0.00254867 -0.00382135 -0.03111421 + BVATM -0.00000067 -0.00746093 -0.00746093 -0.01100914 -0.02593167 + BJATP -0.00461265 -0.00052401 -0.00052401 0.00000000 -0.00566066 + BJATM -0.00347750 -0.00025079 -0.00025079 0.00000000 -0.00397908 + BJAIP -0.00641268 0.00000000 0.00000000 0.00000000 -0.00641268 + BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Summed: -0.09215274 -0.01493443 -0.01493443 -0.01652379 -0.13854538 + + Reference energy: -106.8575959920 + E2 (Non-variational): -0.1385453835 + E2 (Variational): -0.1385453212 + Total energy: -106.9961413132 + Residual norm: 0.0000006421 + Reference weight: 0.96575 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0841231987 + One Inactive Excited: -0.0469796590 + Two Inactive Excited: -0.0074425257 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. + The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions + and makes H0 diagonal within type. + DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. + RHS VALUE : Right-Hand Side of CASPT2 Eqs. + COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. + Thresholds used: + Denominators: 0.3000 + Coefficients: 0.0250 + Energy contributions: 0.0050 + +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0001 Se1.006 0.24003127 -0.00598769 0.02450101 -0.00014670 +ATVX 1 Mu1.0001 Se1.008 1.07870449 0.05250939 -0.04773672 -0.00250663 +ATVX 1 Mu1.0002 Se1.008 1.42356991 0.09397547 -0.06544003 -0.00614976 +ATVX 1 Mu1.0008 Se1.008 2.55119806 0.15391941 -0.06033516 -0.00928675 +ATVX 1 Mu1.0009 Se1.008 2.58637344 -0.09046480 0.03497935 -0.00316440 +ATVX 1 Mu1.0012 Se1.008 3.01833606 -0.09405806 0.03115493 -0.00293037 +AIVX 1 Mu1.0008 In1.003 Se1.009 4.39067128 -0.26079805 0.05940592 -0.01549295 +AIVX 1 Mu1.0003 In1.003 Se1.010 4.62854684 -0.13986074 0.03015579 -0.00421761 +BVATP 1 Mu1.0001 Se1.008 Se1.008 2.41703264 -0.08182153 0.03258886 -0.00266647 +BVATM 4 Mu4.0001 Se4.001 Se1.011 6.93201866 0.24343153 -0.03511698 -0.00854858 +BJATP 1 Mu1.0001 In1.003 Se1.009 Se1.008 4.12306643 -0.11461387 0.02777727 -0.00318366 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Computing approximated density. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + The active/active submatrices of the density + matrix is roughly approximated only. + + The CASPT2 orbitals are computed as natural orbitals of a density matrix + defined as: + D = (D0 + D1 + D2)/<PSI|PSI> (Default option) + where D0..D2 are zeroth..2nd order contributions + and |PSI> is the total wave function. + A new RasOrb file named PT2ORB is prepared. + + + Molecular orbitals: + ------------------- + + Title: Output orbitals from CASPT2 + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 + Occ. No. 2.0000 1.9999 1.9877 1.7064 0.2936 0.0080 0.0072 0.0039 0.0038 + + 1 LI 1s 0.0000 1.0000 0.0000 0.0002 0.0015 0.0004 -0.0027 0.0000 0.0000 + 2 LI 2s 0.0000 -0.0016 -0.0010 -0.5170 0.8214 0.0047 -0.2719 -0.0103 0.0000 + 3 LI 3s 0.0000 0.0007 0.0006 0.0010 0.0040 -0.0001 -0.0406 -0.0046 0.0000 + 4 LI 2pz 0.0001 -0.0003 0.0018 -0.0055 0.0222 0.0174 -0.1022 0.0093 0.0000 + 5 F 1s -1.0000 0.0000 -0.0001 0.0011 -0.0019 -0.0001 0.0015 0.0001 0.0000 + 6 F 2s -0.0001 0.0001 0.9998 0.0096 -0.0253 -0.0124 0.0142 0.0011 0.0000 + 7 F 3s 0.0000 0.0001 0.0111 0.0008 -0.0026 0.9788 0.2166 0.0069 0.0000 + 8 F 2pz 0.0000 -0.0009 0.0046 0.8378 0.5443 0.0110 -0.0657 0.0002 0.0000 + 9 F 3pz 0.0000 -0.0001 -0.0006 0.0396 -0.1630 0.1955 -0.9886 0.0016 0.0000 + 10 F 3d0 0.0001 0.0000 -0.0012 -0.0016 0.0021 -0.0076 0.0014 0.9998 0.0000 + 11 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Occ. No. 1.9672 0.0216 0.0038 + + 1 LI 2px -0.0040 -0.0119 0.0063 + 2 F 2px -0.9995 0.0298 -0.0007 + 3 F 3px -0.0293 -0.9987 -0.0074 + 4 F 3d1+ 0.0007 0.0068 -0.9999 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Occ. No. 1.9672 0.0216 0.0038 + + 1 LI 2py 0.0040 0.0119 -0.0063 + 2 F 2py 0.9995 -0.0298 0.0007 + 3 F 3py 0.0293 0.9987 0.0074 + 4 F 3d1- -0.0007 -0.0068 0.9999 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 + Occ. No. 0.0038 + + 1 F 3d2- 1.0000 + + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + LI F + 1s 1.9999 2.0000 + 2s 0.6792 1.9871 + 2px 0.0002 1.9654 + 2pz 0.0009 1.3021 + 2py 0.0002 1.9654 + 3s 0.0000 0.0082 + 3px 0.0000 0.0233 + 3pz 0.0000 0.0256 + 3py 0.0000 0.0233 + 3d2+ 0.0000 0.0038 + 3d1+ 0.0000 0.0038 + 3d0 0.0000 0.0039 + 3d1- 0.0000 0.0038 + 3d2- 0.0000 0.0038 + Total 2.6805 9.3195 + + N-E 0.3195 -0.3195 + + Total electronic charge= 12.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -12.00000000 + Total nuclear 12.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 -79.32236571 + Total nuclear 0.00000000 0.00000000 76.50000000 + Total 0.00000000 0.00000000 -2.82236571 + Total 0.00000000 0.00000000 -7.17373779 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -8.61774949 0.00000000 0.00000000 -8.61774949 0.00000000 -158.66762769 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 162.89886597 + Total -8.61774949 0.00000000 0.00000000 -8.61774949 0.00000000 4.23123828 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 75.02493910 0.00000000 0.00000000 75.02493910 0.00000000 -150.04987821 + Total nuclear -81.44943299 0.00000000 0.00000000 -81.44943299 0.00000000 162.89886597 + Total -6.42449388 0.00000000 0.00000000 -6.42449388 0.00000000 12.84898777 + + +******************************************************************************** + CASPT2 MULTISTATE COUPLINGS SECTION + + | 1 > + < 1 | -106.99614131 + < 2 | 0.02333978 +******************************************************************************** + Multistate initialization phase begins for group 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- + The internal wave function representation has been changed to use quasi-canoni + cal orbitals: + those which diagonalize the Fock matrix within inactive-inactive, + active-active and virtual-virtual submatrices. + + + Molecular orbitals: + ------------------- + + Title: Quasi-canonical orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy 0.0000 -2.6118 -1.3125 -0.3344 -0.0761 0.0201 0.1025 0.9886 1.6184 3.0618 + + 1 LI 1s 0.0000 1.0000 0.0000 -0.0006 0.0021 -0.0005 0.0006 -0.0023 0.0002 0.0000 + 2 LI 2s 0.0000 -0.0021 -0.0009 -0.1330 0.9926 -0.0151 -0.0151 -0.1017 0.0505 0.0083 + 3 LI 3s 0.0000 0.0007 -0.0010 0.0003 -0.0046 0.1525 -0.9962 -0.0742 0.0936 0.0030 + 4 LI 2pz 0.0001 -0.0003 -0.0012 0.0035 -0.0086 -0.9957 -0.1709 -0.1565 0.1099 0.0129 + 5 F 1s -1.0000 0.0000 0.0001 0.0003 -0.0021 0.0054 0.0076 0.0017 -0.0014 -0.0002 + 6 F 2s -0.0001 0.0001 -0.9997 0.0037 -0.0262 0.0622 0.0838 0.0188 -0.0002 -0.0021 + 7 F 3s 0.0000 0.0001 -0.0154 0.0035 -0.0051 0.0185 0.0251 -0.0197 -1.0144 -0.0040 + 8 F 2pz 0.0000 0.0000 -0.0005 -0.9945 -0.1014 -0.0562 -0.0524 0.0224 0.0074 -0.0006 + 9 F 3pz 0.0000 0.0000 0.0006 -0.0380 0.0012 -0.0184 -0.0313 -1.0245 0.0579 0.0034 + 10 F 3d0 0.0001 0.0000 0.0008 0.0016 0.0007 0.0002 0.0005 0.0000 0.0017 -1.0001 + 11 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 + Energy 3.0656 + + 1 LI 1s 0.0000 + 2 LI 2s 0.0000 + 3 LI 3s 0.0000 + 4 LI 2pz 0.0000 + 5 F 1s 0.0000 + 6 F 2s 0.0000 + 7 F 3s 0.0000 + 8 F 2pz 0.0000 + 9 F 3pz 0.0000 + 10 F 3d0 0.0000 + 11 F 3d2+ 1.0000 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 4 + Energy -0.4110 0.9562 0.0107 3.0623 + + 1 LI 2px 0.0045 0.0042 1.0020 0.0065 + 2 F 2px 0.9978 -0.0652 -0.0214 0.0006 + 3 F 3px 0.0648 0.9976 -0.0658 0.0061 + 4 F 3d1+ -0.0011 -0.0065 0.0002 1.0000 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 + Energy -0.4110 0.9562 0.0107 3.0623 + + 1 LI 2py 0.0045 0.0042 -1.0020 -0.0065 + 2 F 2py 0.9978 -0.0652 0.0214 -0.0006 + 3 F 3py 0.0648 0.9976 0.0658 -0.0061 + 4 F 3d1- -0.0011 -0.0065 -0.0002 -1.0000 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 + Energy 3.0656 + + 1 F 3d2- 1.0000 + + + With new orbitals, the CI array of state 2 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 8 ( 3:1: 2/ 2) 20 20 20 0.893721 0.798737 + 9 ( 3:1: 3/ 2) 20 20 ud 0.057432 0.003298 + 10 ( 3:1: 4/ 2) 20 20 02 -0.063321 0.004010 + 12 ( 3:1: 2/ 3) ud 20 20 -0.399748 0.159799 + 13 ( 3:1: 3/ 3) ud 20 ud 0.070883 0.005024 + 16 ( 3:1: 2/ 4) 02 20 20 -0.086126 0.007418 + 20 ( 5:2: 1/ 1) 20 ud 20 0.057432 0.003298 + 21 ( 5:2: 2/ 1) 20 ud ud -0.082491 0.006805 + 24 ( 5:2: 1/ 2) ud ud 20 0.070883 0.005024 + 36 ( 6:1: 1/ 1) 20 02 20 -0.063321 0.004010 + +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Find transformation matrices to eigenbasis of block-diagonal part of H0. + Eliminate linear dependency. Thresholds for: + Initial squared norm : 0.1000E-09 + Eigenvalue of scaled S: 0.1000E-07 + + Condition numbers are computed after diagonal scaling and after removal of + linear dependency. Resulting sizes, condition numbers, and times: + + Case VJTU + Size: 56 56 56 48 + Reduced: 50 0 0 0 + Cond nr: 0.26E+09 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJTIP + Size: 9 4 4 4 + Reduced: 9 0 0 0 + Cond nr: 0.77E+04 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJTIM + Size: 3 4 4 4 + Reduced: 3 0 0 0 + Cond nr: 16. 0.0 0.0 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case ATVX + Size: 56 56 56 48 + Reduced: 50 49 49 46 + Cond nr: 0.11E+09 0.14E+10 0.14E+10 0.63E+05 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case AIVX + Size: 24 16 16 16 + Reduced: 23 16 16 15 + Cond nr: 0.26E+06 0.14E+03 0.14E+03 0.31E+03 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJAIP + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 7.6 1.2 1.2 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case VJAIM + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 7.6 1.2 1.2 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BVATP + Size: 9 4 4 4 + Reduced: 9 4 4 4 + Cond nr: 0.12E+06 81. 81. 0.13E+03 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BVATM + Size: 3 4 4 4 + Reduced: 3 4 4 4 + Cond nr: 14. 37. 37. 60. + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BJATP + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 7.6 1.2 1.2 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + + Case BJATM + Size: 2 2 2 0 + Reduced: 2 2 2 0 + Cond nr: 7.6 1.2 1.2 0.0 + CPU sec: 0.0 0.0 0.0 0.0 0.0 + CPU Sum: 0.0 0.0 0.0 0.0 + Total nr of CASPT2 parameters: + Before reduction: 2390 + After reduction: 2298 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 -0.000026 -0.000463 -0.032000 -0.033453 -0.000354 -0.067391 -0.012003 -0.006444 -0.152134 0.000367 + 2 -0.000026 -0.000463 -0.032022 -0.033460 -0.000354 -0.067396 -0.012007 -0.006444 -0.152172 0.000028 + 3 -0.000026 -0.000463 -0.032023 -0.033460 -0.000354 -0.067396 -0.012007 -0.006444 -0.152172 0.000001 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Correlation energy /Case, /Symm, and sums: + VJTU -0.00002586 0.00000000 0.00000000 0.00000000 -0.00002586 + VJTIP -0.00046320 0.00000000 0.00000000 0.00000000 -0.00046320 + VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + ATVX -0.03193382 -0.00004408 -0.00004408 -0.00000072 -0.03202271 + AIVX -0.02613834 -0.00258212 -0.00258212 -0.00215719 -0.03345978 + VJAIP -0.00035272 -0.00000061 -0.00000061 0.00000000 -0.00035393 + VJAIM -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000001 + BVATP -0.02806193 -0.00320084 -0.00320084 -0.00358207 -0.03804568 + BVATM -0.00000074 -0.00938125 -0.00938125 -0.01058726 -0.02935050 + BJATP -0.00600574 -0.00048885 -0.00048885 0.00000000 -0.00698343 + BJATM -0.00451086 -0.00025623 -0.00025623 0.00000000 -0.00502332 + BJAIP -0.00644397 0.00000000 0.00000000 0.00000000 -0.00644397 + BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + Summed: -0.10393718 -0.01595398 -0.01595398 -0.01632724 -0.15217238 + + Reference energy: -106.8364596746 + E2 (Non-variational): -0.1521723760 + E2 (Variational): -0.1521723754 + Total energy: -106.9886320500 + Residual norm: 0.0000000296 + Reference weight: 0.96284 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0994188851 + One Inactive Excited: -0.0454923788 + Two Inactive Excited: -0.0072611121 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. + The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions + and makes H0 diagonal within type. + DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. + RHS VALUE : Right-Hand Side of CASPT2 Eqs. + COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. + Thresholds used: + Denominators: 0.3000 + Coefficients: 0.0250 + Energy contributions: 0.0050 + +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0001 Se1.006 0.26587657 0.00811492 -0.02920072 -0.00023696 +ATVX 1 Mu1.0001 Se1.008 1.23434862 -0.06871436 0.05274609 -0.00362441 +ATVX 1 Mu1.0002 Se1.008 1.53425144 0.07216438 -0.04724704 -0.00340955 +ATVX 1 Mu1.0008 Se1.008 2.63194204 -0.12386684 0.04712255 -0.00583692 +ATVX 1 Mu1.0010 Se1.008 2.64885018 -0.21380604 0.08078104 -0.01727147 +AIVX 1 Mu1.0008 In1.003 Se1.009 4.31546009 -0.25961361 0.06017119 -0.01562126 +BVATP 1 Mu1.0001 Se1.008 Se1.008 2.60578134 -0.12589991 0.04713397 -0.00593416 +BVATM 2 Mu2.0001 Se2.004 Se1.010 6.81116642 0.19188012 -0.02817140 -0.00540553 +BVATM 3 Mu3.0001 Se3.004 Se1.010 6.81116642 -0.19188012 0.02817140 -0.00540553 +BVATM 4 Mu4.0001 Se4.001 Se1.011 6.89275553 0.23937465 -0.03472844 -0.00831311 +BJATP 1 Mu1.0001 In1.003 Se1.009 Se1.008 4.21655371 0.14730684 -0.03465763 -0.00510531 +BJATM 1 Mu1.0001 In1.003 Se1.009 Se1.008 4.21655371 -0.13079132 0.03056531 -0.00399768 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Computing approximated density. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + The active/active submatrices of the density + matrix is roughly approximated only. + + The CASPT2 orbitals are computed as natural orbitals of a density matrix + defined as: + D = (D0 + D1 + D2)/<PSI|PSI> (Default option) + where D0..D2 are zeroth..2nd order contributions + and |PSI> is the total wave function. + A new RasOrb file named PT2ORB is prepared. + + + Molecular orbitals: + ------------------- + + Title: Output orbitals from CASPT2 + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 + Occ. No. 2.0000 1.9999 1.9881 1.9167 0.0859 0.0088 0.0064 0.0040 0.0040 + + 1 LI 1s 0.0000 1.0000 0.0000 -0.0002 0.0027 -0.0002 -0.0013 0.0001 0.0000 + 2 LI 2s 0.0000 -0.0017 -0.0028 0.3783 0.8770 -0.0291 0.2958 -0.0049 0.0000 + 3 LI 3s 0.0000 0.0008 0.0019 -0.0049 -0.0091 -0.0042 -0.0674 0.0015 0.0000 + 4 LI 2pz 0.0001 -0.0004 0.0013 -0.0193 -0.0405 -0.0116 -0.1557 0.0194 0.0000 + 5 F 1s -1.0000 0.0000 -0.0001 -0.0007 -0.0016 0.0002 0.0008 -0.0002 0.0000 + 6 F 2s -0.0001 0.0001 0.9996 0.0016 -0.0204 -0.0190 0.0074 -0.0012 0.0000 + 7 F 3s 0.0000 0.0001 0.0205 -0.0044 -0.0051 1.0020 -0.0051 -0.0242 0.0000 + 8 F 2pz 0.0000 0.0013 -0.0094 0.9355 -0.3414 -0.0016 -0.1026 0.0039 0.0000 + 9 F 3pz 0.0000 0.0001 -0.0010 0.0603 0.4087 -0.0291 -0.9365 0.0340 0.0000 + 10 F 3d0 0.0001 0.0000 -0.0004 -0.0017 -0.0030 -0.0224 -0.0336 -0.9993 0.0000 + 11 F 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Occ. No. 1.9615 0.0254 0.0040 + + 1 LI 2px 0.0088 0.0187 -0.0038 + 2 F 2px 0.9969 -0.0771 -0.0011 + 3 F 3px 0.0760 0.9957 -0.0031 + 4 F 3d1+ -0.0014 -0.0032 -1.0000 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Occ. No. 1.9615 0.0254 0.0040 + + 1 LI 2py -0.0088 -0.0187 0.0038 + 2 F 2py -0.9969 0.0771 0.0011 + 3 F 3py -0.0760 -0.9957 0.0031 + 4 F 3d1- 0.0014 0.0032 1.0000 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 + Occ. No. 0.0040 + + 1 F 3d2- 1.0000 + + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + LI F + 1s 1.9999 2.0000 + 2s 0.3144 1.9868 + 2px 0.0006 1.9497 + 2pz 0.0035 1.6712 + 2py 0.0006 1.9497 + 3s 0.0008 0.0095 + 3px 0.0000 0.0366 + 3pz 0.0000 0.0198 + 3py 0.0000 0.0366 + 3d2+ 0.0000 0.0040 + 3d1+ 0.0000 0.0040 + 3d0 0.0000 0.0040 + 3d1- 0.0000 0.0040 + 3d2- 0.0000 0.0040 + Total 2.3198 9.6802 + + N-E 0.6802 -0.6802 + + Total electronic charge= 12.000000 + + Total charge= 0.000000 + + Mulliken Bond Order analysis + ---------------------------- + Only bonds with order larger than 0.500 are printed + + Atom A - Generator Atom B - Generator Bond Order + + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + + + 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component + Total electronic -12.00000000 + Total nuclear 12.00000000 + Total 0.00000000 + + + 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) + ---------------------------------------------------------------------------- + Component X Y Z + Total electronic 0.00000000 0.00000000 -82.13261856 + Total nuclear 0.00000000 0.00000000 76.50000000 + Total 0.00000000 0.00000000 -5.63261856 + Total 0.00000000 0.00000000 -14.31668774 Debye + + + 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic -7.06488831 0.00000000 0.00000000 -7.06488831 0.00000000 -148.92452217 + Total nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 162.89886597 + Total -7.06488831 0.00000000 0.00000000 -7.06488831 0.00000000 13.97434380 + + + + Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 6.20757689) + ---------------------------------------------------------------------------- + Component XX XY XZ YY YZ ZZ + Total electronic 70.92981693 0.00000000 0.00000000 70.92981693 0.00000000 -141.85963386 + Total nuclear -81.44943299 0.00000000 0.00000000 -81.44943299 0.00000000 162.89886597 + Total -10.51961606 0.00000000 0.00000000 -10.51961606 0.00000000 21.03923211 + + +******************************************************************************** + CASPT2 MULTISTATE COUPLINGS SECTION + + | 2 > + < 1 | 0.01906091 + < 2 | -106.98863205 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -106.99614131 + CASPT2 Root 2 Total energy: -106.98863205 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.00 0.03 + CASPT2 equations 3.31 0.24 + Properties 0.06 0.11 + Gradient/MS coupling 0.00 0.01 + Total time 3.37 0.39 + +******************************************************************************** + MULTI-STATE CASPT2 SECTION +-------------------------------------------------------------------------------- + + Output diagonal energies have been shifted. Add -106.000000000000 + Effective Hamiltonian matrix (Asymmetric): + + 1 2 + 1 -0.99614131 0.01906091 + 2 0.02333978 -0.98863205 + + Effective Hamiltonian matrix (Symmetric): + + 1 2 + 1 -0.99614131 + 2 0.02120034 -0.98863205 + + Total MS-CASPT2 energies: + MS-CASPT2 Root 1 Total energy: -107.01391694 + MS-CASPT2 Root 2 Total energy: -106.97085643 + + Eigenvectors: + 0.76628605 0.64249956 + -0.64249956 0.76628605 + + THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR + COMBINATIONS, GIVEN BY THE EIGENVECTORS. + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 8 ( 3:1: 2/ 2) 20 20 20 -0.946370 0.895617 + 9 ( 3:1: 3/ 2) 20 20 ud -0.094611 0.008951 + 10 ( 3:1: 4/ 2) 20 20 02 0.067594 0.004569 + 12 ( 3:1: 2/ 3) ud 20 20 -0.258226 0.066681 + 20 ( 5:2: 1/ 1) 20 ud 20 -0.094611 0.008951 + 21 ( 5:2: 2/ 1) 20 ud ud 0.087023 0.007573 + 36 ( 6:1: 1/ 1) 20 02 20 0.067594 0.004569 + + + The CI coefficients for the MIXED state nr. 2 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 8 ( 3:1: 2/ 2) 20 20 20 0.256162 0.065619 + 12 ( 3:1: 2/ 3) ud 20 20 -0.951106 0.904602 + 13 ( 3:1: 3/ 3) ud 20 ud 0.088359 0.007807 + 24 ( 5:2: 1/ 2) ud ud 20 0.088359 0.007807 + 25 ( 5:2: 2/ 2) ud ud ud 0.065447 0.004283 + + + I/O statistics + -------------- + + Unit Name Xtent pages MBytes pages MBytes + (MBytes) in in out out + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + 7 CHRED 0.52 0.13 0.11 0.00 0.00 + 8 CHVEC1 1.75 0.02 0.11 0.00 0.00 + 9 CHVEC2 0.50 0.02 0.03 0.00 0.00 + 10 LUCIEX 0.11 0.01 0.01 0.01 0.00 + 11 JOBMIX 0.57 0.00 0.00 0.03 0.54 + 12 RUNFILE 7.98 0.01 0.05 0.00 0.00 + 13 CHVEC4 0.13 0.02 0.01 0.00 0.00 + 14 CHORST 0.31 0.03 0.00 0.00 0.00 + 15 JOBIPH 0.58 0.04 0.09 0.00 0.00 + 16 MOLONE 0.48 0.01 0.01 0.02 0.02 + 17 CHOMAP 0.00 0.00 0.00 0.00 0.00 + 18 RUNFILE 0.05 0.01 0.05 0.00 0.00 + 30 DRARR 5.80 0.33 0.11 0.22 0.07 + 50 LUHLF1 7.00 13.02 7.35 7.21 4.32 + 60 LUHLF2 29.84 4.38 9.09 0.64 0.75 + 70 LUHLF3 3.16 0.10 0.18 0.07 0.17 + 77 ONEINT 0.98 0.00 1.95 0.00 0.00 + 80 MOLINT 0.00 0.00 0.00 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 18.12 19.15 8.20 5.88 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 104 55 2648924 + LCI REAL 118 55 2648991 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:37:53 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:37:54 2016 /rc=0 --- +--- Module auto spent 7 seconds diff --git a/test/examples/test045.input.out b/test/examples/test045.input.out new file mode 100644 index 0000000000000000000000000000000000000000..865cc1f33a710028f0cabb272a200cf7cecb3a89 --- /dev/null +++ b/test/examples/test045.input.out @@ -0,0 +1,1190 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test045.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test045.input.9827 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:37:54 2016 + +++ --------- Input file --------- + + >>> DO WHILE <<< + &SEWARD &END + Title + H2O geom optim, using the SVP + Symmetry + x z + Basis set + H.SVP..... + H1 1.432371 1.141126 0.000000 + End of basis + Basis set + O.SVP + O 0.000000 -0.060568 0.000000 + End of basis + RIJ + &SCF &End + Occupation + 3 1 1 0 + KSDFT + BLYP + ChoInput + Algo + 3 + EndChoInput + &Slapaf + >>> ENDDO <<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:37:54 2016 +--- Start Module: seward at Fri Oct 7 14:37:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:37:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + RI decomposed two-electron repulsion integrals stored Cholesky style + - RIJ auxiliary basis + + Title: + H2O geom optim, using the SVP + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:H.DZP..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.SVP..... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.432371 1.141126 0.000000 0.757978 0.603858 0.000000 + 2 H1 -1.432371 1.141126 0.000000 -0.757978 0.603858 0.000000 + 3 O 0.000000 -0.060568 0.000000 0.000000 -0.032051 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.864742 0.000000 + 3 O 1.869694 1.869694 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.515956 0.000000 + 3 O 0.989399 0.989399 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 40.00 + 1 H1 2 H1 3 O 40.00 + 1 H1 3 O 2 H1 100.01 + + + Nuclear Potential Energy 8.90662225 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + + RI vectors 23 14 10 6 + + +--- Stop Module: seward at Fri Oct 7 14:37:55 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:37:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:37:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +Input section + Header of the integral files: + H2O geom optim, using the SVP + Integrals generated by seward 4.2.0 , Fri Oct 7 14:37:55 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75798 0.60386 0.00000 + 2 O 0.00000 -0.03205 0.00000 + 3 H1 -0.75798 0.60386 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 8.906622 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 6 3 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 7 4 2 + Number of basis functions 11 7 4 2 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: RI/DF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-03 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + BLYP iterations: Energy and convergence statistics + +Iter Tot. BLYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.19069954 -131.77174907 46.67442728 0.00E+00 0.30E+00* 0.15E+00* 0.36E+01 0.41E+02 NoneDa 0. + 2 -76.30284100 -131.19122636 45.98176311 -0.11E+00* 0.18E+00* 0.80E-01* 0.14E+01 0.71E+00 Damp 0. + 3 -76.29296149 -133.36766706 48.16808331 0.99E-02* 0.49E-01* 0.40E-01* 0.70E+00 0.96E+00 Damp 0. + 4 -76.33549425 -131.87163212 46.62951562 -0.43E-01* 0.32E-01* 0.40E-01* 0.19E+00 0.18E+00 QNRc2D 0. + 5 -76.33717363 -131.84104165 46.59724577 -0.17E-02* 0.74E-02* 0.93E-02* 0.84E-01 0.57E-01 QNRc2D 0. + 6 -76.33720819 -131.88855518 46.64472474 -0.35E-04 0.12E-02* 0.29E-02* 0.12E-01 0.20E-01 QNRc2D 0. + 7 -76.33721113 -131.88662112 46.64278774 -0.29E-05 0.18E-03* 0.16E-03* 0.55E-02 0.15E-02 QNRc2D 0. + 8 -76.33721121 -131.88678411 46.64295065 -0.82E-07 0.16E-04 0.42E-04 0.76E-03 0.23E-03 QNRc2D 0. + + Convergence after 8 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -76.3372112118 + One-electron energy -131.8867841115 + Two-electron energy 46.6429506515 + Nuclear repulsion energy 8.9066222482 + Kinetic energy (interpolated) 75.7944738388 + Virial theorem 1.0071606457 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000422900 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -18.7683 -0.8747 -0.3075 0.0154 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0029 0.2872 0.2959 -0.1834 + 2 H1 *s 0.0034 0.0239 0.1094 -1.1161 + 3 H1 *px 0.0034 -0.0428 -0.0343 -0.0089 + 4 H1 *py 0.0029 -0.0218 0.0185 -0.0017 + 5 O 1s -0.9886 0.2756 -0.1181 0.1038 + 6 O 2s 0.0401 0.5554 -0.2298 0.1803 + 7 O *s -0.0149 0.2569 -0.3888 0.8985 + 8 O 2py 0.0031 0.1325 0.5374 0.2798 + 9 O *py -0.0003 0.0026 0.3258 0.3534 + 10 O *d0 -0.0012 -0.0064 -0.0088 -0.0069 + 11 O *d2+ 0.0004 -0.0005 -0.0158 -0.0073 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.4379 0.0921 0.4904 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H1 1s -0.4575 0.2018 -1.3435 + 2 H1 *s -0.1749 1.7337 1.3276 + 3 H1 *px 0.0163 0.0062 -0.0518 + 4 H1 *py 0.0355 0.0132 -0.1320 + 5 O 2px -0.5072 -0.4036 0.2849 + 6 O *px -0.2061 -0.5904 0.2982 + 7 O *d2- -0.0216 -0.0046 -0.0961 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 + Energy -0.2235 + Occ. No. 2.0000 + + 1 H1 *pz -0.0428 + 2 O 2pz -0.6402 + 3 O *pz -0.4893 + 4 O *d1- -0.0197 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.6898 1.9887 + 2s 0.0000 1.0871 + 2px 0.0000 0.7917 + 2pz 0.0000 1.1472 + 2py 0.0000 0.9138 + *s 0.1059 0.6372 + *px 0.0265 0.3517 + *pz 0.0188 0.8140 + *py 0.0213 0.5336 + *d2+ 0.0000 0.0005 + *d1+ 0.0000 0.0000 + *d0 0.0000 0.0018 + *d1- 0.0000 0.0012 + *d2- 0.0000 0.0068 + Total 0.8624 8.2752 + + N-E 0.1376 -0.2752 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 1.9726 Z= 0.0000 Total= 1.9726 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0391 0.0000 + XX= -4.5423 XY= 0.0000 XZ= 0.0000 YY= -5.6892 + YZ= 0.0000 ZZ= -7.0472 + In traceless form (Debye*Ang) + XX= 1.8259 XY= 0.0000 XZ= 0.0000 YY= 0.1055 + YZ= 0.0000 ZZ= -1.9315 +--- Stop Module: scf at Fri Oct 7 14:37:57 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:37:57 2016 +--- Stop Module: slapaf at Fri Oct 7 14:37:58 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:37:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:37:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a1 + Basis function(s) of irrep: y + + Basis Label Type Center Phase + 1 H1 x 1 1 2 -1 + 2 H1 y 1 1 2 1 + 3 O y 3 1 + + Irreducible representation : b1 + Basis function(s) of irrep: x, xy, Rz + + Basis Label Type Center Phase + 4 H1 x 1 1 2 1 + 5 H1 y 1 1 2 -1 + 6 O x 3 1 + + Irreducible representation : b2 + Basis function(s) of irrep: z, yz, Rx + + Basis Label Type Center Phase + 7 H1 z 1 1 2 1 + 8 O z 3 1 + + Irreducible representation : a2 + Basis function(s) of irrep: xz, Ry, I + + Basis Label Type Center Phase + 9 H1 z 1 1 2 -1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + + DFT contribution computed for a moving grid. + + + Wavefunction type: KS-DFT + Functional type: BLYP + + A total of 526. entities were prescreened and 526. were kept. + A total of 19565. entities were prescreened and 19456. were kept. +--- Stop Module: alaska at Fri Oct 7 14:37:59 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:37:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:38:00 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + -The origin of the hyper sphere is defined implicitly. + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33721121 0.00000000 0.020267-0.013447 nrc001 -0.027661 nrc001 -76.33738760 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1177E-01 0.1200E-02 No + 0.1433E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1644E-01 0.1800E-02 No + 0.1345E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 1.434632 1.132905 0.000000 + O 0.000000 -0.044126 0.000000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.759174 0.599507 0.000000 + O 0.000000 -0.023350 0.000000 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.869264 0.000000 + 3 O 1.855686 1.855686 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.518349 0.000000 + 3 O 0.981987 0.981987 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 39.37 + 1 H1 2 H1 3 O 39.37 + 1 H1 3 O 2 H1 101.27 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0158 + +--- Stop Module: slapaf at Fri Oct 7 14:38:00 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:38:00 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:38:00 2016 +*** +--- Start Module: seward at Fri Oct 7 14:38:01 2016 + RI vectors 23 14 10 6 + + +--- Stop Module: seward at Fri Oct 7 14:38:01 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:01 2016 + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +--- Stop Module: scf at Fri Oct 7 14:38:02 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:38:03 2016 +--- Stop Module: slapaf at Fri Oct 7 14:38:03 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:38:04 2016 +--- Stop Module: alaska at Fri Oct 7 14:38:04 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:38:05 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33721121 0.00000000 0.020267-0.013447 nrc001 -0.027661 nrc001 -76.33738760 RS-RFO None 0 + 2 -76.33745342 -0.00024221 0.007553-0.005011 nrc001 -0.017390 nrc001 -76.33749452 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.7539E-02 0.1200E-02 No + 0.5341E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1045E-01 0.1800E-02 No + 0.5011E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 1.436450 1.127678 0.000000 + O 0.000000 -0.033673 0.000000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.760137 0.596742 0.000000 + O 0.000000 -0.017819 0.000000 + +--- Stop Module: slapaf at Fri Oct 7 14:38:05 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:38:05 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:38:05 2016 +*** +--- Start Module: seward at Fri Oct 7 14:38:06 2016 + RI vectors 23 14 10 6 + + +--- Stop Module: seward at Fri Oct 7 14:38:06 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:07 2016 + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +--- Stop Module: scf at Fri Oct 7 14:38:08 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:38:09 2016 +--- Stop Module: slapaf at Fri Oct 7 14:38:09 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:38:10 2016 +--- Stop Module: alaska at Fri Oct 7 14:38:10 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:38:11 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33721121 0.00000000 0.020267-0.013447 nrc001 -0.027661 nrc001 -76.33738760 RS-RFO None 0 + 2 -76.33745342 -0.00024221 0.007553-0.005011 nrc001 -0.017390 nrc001 -76.33749452 RS-RFO BFGS 0 + 3 -76.33749263 -0.00003921 0.000426 0.000280 nrc001 0.000733 nrc001 -76.33749274 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2875E-03 0.1200E-02 Yes + 0.3015E-03 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3471E-03 0.1800E-02 Yes + 0.2797E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 1.436633 1.127852 0.000000 + O 0.000000 -0.034020 0.000000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.760234 0.596834 0.000000 + O 0.000000 -0.018002 0.000000 + +--- Stop Module: slapaf at Fri Oct 7 14:38:11 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:38:11 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:38:11 2016 +*** +--- Start Module: seward at Fri Oct 7 14:38:12 2016 + RI vectors 23 14 10 6 + + +--- Stop Module: seward at Fri Oct 7 14:38:12 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:13 2016 + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +--- Stop Module: scf at Fri Oct 7 14:38:13 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:38:14 2016 +--- Stop Module: slapaf at Fri Oct 7 14:38:14 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:38:15 2016 +--- Stop Module: alaska at Fri Oct 7 14:38:16 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:38:16 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33721121 0.00000000 0.020267-0.013447 nrc001 -0.027661 nrc001 -76.33738760 RS-RFO None 0 + 2 -76.33745342 -0.00024221 0.007553-0.005011 nrc001 -0.017390 nrc001 -76.33749452 RS-RFO BFGS 0 + 3 -76.33749263 -0.00003921 0.000426 0.000280 nrc001 0.000733 nrc001 -76.33749274 RS-RFO BFGS 0 + 4 -76.33749275 -0.00000012 0.000062-0.000040 nrc001 -0.000088 nrc001 -76.33749275 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.5566E-04 0.1200E-02 Yes + 0.4410E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.6385E-04 0.1800E-02 Yes + 0.4029E-04 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 4 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + H1 1.436673 1.127820 0.000000 + O 0.000000 -0.033956 0.000000 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.760255 0.596817 0.000000 + O 0.000000 -0.017969 0.000000 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.873346 0.000000 + 3 O 1.847634 1.847634 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.520509 0.000000 + 3 O 0.977726 0.977726 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 38.96 + 1 H1 2 H1 3 O 38.96 + 1 H1 3 O 2 H1 102.08 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0255 + +--- Stop Module: slapaf at Fri Oct 7 14:38:16 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:38:18 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:38:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + RI decomposed two-electron repulsion integrals stored Cholesky style + - RIJ auxiliary basis + + Title: + H2O geom optim, using the SVP + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:H.DZP..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.SVP..... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.436673 1.127820 0.000000 0.760255 0.596817 0.000000 + 2 H1 -1.436673 1.127820 0.000000 -0.760255 0.596817 0.000000 + 3 O 0.000000 -0.033956 0.000000 0.000000 -0.017969 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.873346 0.000000 + 3 O 1.847634 1.847634 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.520509 0.000000 + 3 O 0.977726 0.977726 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 38.96 + 1 H1 2 H1 3 O 38.96 + 1 H1 3 O 2 H1 102.08 + + + Nuclear Potential Energy 9.00774801 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + + RI vectors 23 14 10 6 + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:38:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +Input section + Header of the integral files: + H2O geom optim, using the SVP + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:18 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.76025 0.59682 0.00000 + 2 O 0.00000 -0.01797 0.00000 + 3 H1 -0.76025 0.59682 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.007748 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 6 3 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 7 4 2 + Number of basis functions 11 7 4 2 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: RI/DF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-03 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + BLYP iterations: Energy and convergence statistics + +Iter Tot. BLYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.33749275 -132.08580677 46.74056601 0.00E+00 0.27E-04 0.96E-05 0.38E+01 0.41E+02 NoneDa 0. + 2 -76.33749275 -132.08590849 46.74066774 -0.68E-09 0.13E-04 0.46E-05 0.14E-03 0.45E-04 Damp 0. + + Convergence after 2 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -76.3374927479 + One-electron energy -132.0859084946 + Two-electron energy 46.7406677355 + Nuclear repulsion energy 9.0077480112 + Kinetic energy (interpolated) 75.8211887559 + Virial theorem 1.0068094948 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000127401 + Max non-diagonal Fock matrix element 0.0000045562 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -18.7656 -0.8775 -0.3037 0.0186 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0033 0.2912 0.2892 -0.1806 + 2 H1 *s 0.0034 0.0241 0.1055 -1.1309 + 3 H1 *px 0.0036 -0.0437 -0.0334 -0.0086 + 4 H1 *py 0.0030 -0.0211 0.0200 -0.0010 + 5 O 1s -0.9886 0.2755 -0.1167 0.1049 + 6 O 2s 0.0404 0.5538 -0.2273 0.1816 + 7 O *s -0.0148 0.2519 -0.3851 0.9185 + 8 O 2py 0.0032 0.1321 0.5415 0.2706 + 9 O *py -0.0002 0.0016 0.3321 0.3451 + 10 O *d0 -0.0012 -0.0064 -0.0091 -0.0071 + 11 O *d2+ 0.0005 -0.0001 -0.0159 -0.0069 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.4449 0.0957 0.5019 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H1 1s -0.4622 0.1864 -1.3494 + 2 H1 *s -0.1691 1.7610 1.2846 + 3 H1 *px 0.0170 0.0055 -0.0557 + 4 H1 *py 0.0353 0.0120 -0.1416 + 5 O 2px -0.5071 -0.3978 0.2948 + 6 O *px -0.1998 -0.5927 0.3205 + 7 O *d2- -0.0219 -0.0059 -0.0982 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 + Energy -0.2235 + Occ. No. 2.0000 + + 1 H1 *pz -0.0430 + 2 O 2pz -0.6396 + 3 O *pz -0.4893 + 4 O *d1- -0.0197 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.6947 1.9886 + 2s 0.0000 1.0824 + 2px 0.0000 0.7943 + 2pz 0.0000 1.1458 + 2py 0.0000 0.9254 + *s 0.1016 0.6263 + *px 0.0271 0.3410 + *pz 0.0194 0.8143 + *py 0.0215 0.5429 + *d2+ 0.0000 0.0004 + *d1+ 0.0000 0.0000 + *d0 0.0000 0.0018 + *d1- 0.0000 0.0012 + *d2- 0.0000 0.0069 + Total 0.8643 8.2714 + + N-E 0.1357 -0.2714 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 1.9459 Z= 0.0000 Total= 1.9459 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0508 0.0000 + XX= -4.4692 XY= 0.0000 XZ= 0.0000 YY= -5.7427 + YZ= 0.0000 ZZ= -7.0232 + In traceless form (Debye*Ang) + XX= 1.9138 XY= 0.0000 XZ= 0.0000 YY= 0.0035 + YZ= 0.0000 ZZ= -1.9173 +--- Stop Module: last_energy at Fri Oct 7 14:38:18 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:38:19 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:38:19 2016 /rc=0 --- diff --git a/test/examples/test046.input.out b/test/examples/test046.input.out new file mode 100644 index 0000000000000000000000000000000000000000..68ea6d8dbd2bb137c19933730be2557640565fb8 --- /dev/null +++ b/test/examples/test046.input.out @@ -0,0 +1,1427 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test046.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test046.input.7301 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:38:20 2016 + +++ --------- Input file --------- + + &Seward + Title + Comparison to Turbomole + Basis + H.DEF-SV(P)... + H1 1.43445000 1.11084200 0.00000000 + H2 -1.43445000 1.11084200 0.00000000 + End of Basis + Basis + O.DEF-SV(P)... + O 0.0 0.0 0.0 + End of Basis + RIJ + &SCF + Occupation + 5 + KSDFT + SVWN5 + ChoInput + Algo + 3 + EndChoInput + >>RM $Project.RunFile + &Seward + Title + Comparison to Turbomole + Basis + H.DEF-SVP... + H1 1.43445000 1.11084200 0.00000000 + H2 -1.43445000 1.11084200 0.00000000 + End of Basis + Basis + O.DEF-SVP... + O 0.0 0.0 0.0 + End of Basis + RIJ + &SCF + Occupation + 5 + KSDFT + LDA + ChoInput + Algo + 3 + EndChoInput + >>RM $Project.RunFile + &Seward + Title + Comparison to Turbomole + Symmetry + z + Basis + H.DEF-SVP... + H1 1.43445000 1.11084200 0.00000000 + H2 -1.43445000 1.11084200 0.00000000 + End of Basis + Basis + O.DEF-SVP... + O 0.0 0.0 0.0 + End of Basis + RIJ + &SCF + Occupation + 4 1 + KSDFT + LDA + ChoInput + Algo + 3 + EndChoInput + >>RM $Project.RunFile + &Seward + Title + Comparison to Turbomole + Symmetry + x z + Basis + H.DEF-SVP... + H1 1.43445000 1.11084200 0.00000000 + End of Basis + Basis + O.DEF-SVP... + O 0.0 0.0 0.0 + End of Basis + RIJ + &SCF + Occupation + 3 1 1 0 + KSDFT + LDA + ChoInput + Algo + 3 + EndChoInput + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:38:20 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:20 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + RI decomposed two-electron repulsion integrals stored Cholesky style + - RIJ auxiliary basis + + Title: + Comparison to Turbomole + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.DZ.... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + Basis set label:O.SVP.... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000 + 2 H2 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000 + 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.868900 0.000000 + 3 O 1.814281 1.814281 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.518157 0.000000 + 3 O 0.960076 0.960076 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 37.75 + 1 H1 2 H2 3 O 37.75 + 1 H1 3 O 2 H2 104.49 + + + Nuclear Potential Energy 9.16748459 au + + + Basis set specifications : + Symmetry species a + Basis functions 18 + + RI vectors 47 + + +--- Stop Module: seward at Fri Oct 7 14:38:21 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:38:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +Input section + Header of the integral files: + Comparison to Turbomole + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:20 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75908 0.58783 0.00000 + 2 H2 -0.75908 0.58783 0.00000 + 3 O 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.167485 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 13 + Deleted orbitals 0 + Total number of orbitals 18 + Number of basis functions 18 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: RI/DF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-03 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SVWN5 iterations: Energy and convergence statistics + +Iter Tot. SVWN5 One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.64959587 -131.59006746 46.77298700 0.00E+00 0.30E+00* 0.14E+00* 0.36E+01 0.38E+02 NoneDa 0. + 2 -75.75888092 -131.32512427 46.39875876 -0.11E+00* 0.12E+00* 0.81E-01* 0.12E+01 0.46E+00 Damp 0. + 3 -75.76251124 -132.55182832 47.62183248 -0.36E-02* 0.14E+00* 0.81E-01* 0.46E+00 0.53E+00 QNRc2D 0. + 4 -75.77619765 -131.67394003 46.73025778 -0.14E-01* 0.16E-01* 0.43E-01* 0.20E+00 0.36E+00 QNRc2D 0. + 5 -75.77672798 -131.73149505 46.78728248 -0.53E-03* 0.90E-03* 0.55E-02* 0.41E-01 0.32E-01 QNRc2D 0. + 6 -75.77672885 -131.73023209 46.78601864 -0.87E-06 0.10E-03* 0.95E-04 0.50E-02 0.62E-03 QNRc2D 0. + 7 -75.77672886 -131.73027125 46.78605779 -0.13E-07 0.73E-05 0.83E-05 0.62E-03 0.40E-04 QNRc2D 0. + + Convergence after 7 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -75.7767288649 + One-electron energy -131.7302712457 + Two-electron energy 46.7860577890 + Nuclear repulsion energy 9.1674845919 + Kinetic energy (interpolated) 75.7433478361 + Virial theorem 1.0004407123 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000082540 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 + Energy -18.5738 -0.8902 -0.4694 -0.3052 -0.2317 0.0250 0.1043 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s 0.0004 0.1824 -0.3127 -0.1772 0.0000 -0.1380 0.1454 + 2 H1 1s 0.0047 -0.0030 -0.0851 -0.0593 0.0000 -0.8074 1.2594 + 3 H2 1s 0.0004 0.1824 0.3127 -0.1772 0.0000 -0.1380 -0.1454 + 4 H2 1s 0.0047 -0.0030 0.0851 -0.0593 0.0000 -0.8074 -1.2594 + 5 O 1s -0.9872 0.2753 0.0000 0.1182 0.0000 0.1111 0.0000 + 6 O 1s 0.0459 0.5373 0.0000 0.2303 0.0000 0.1987 0.0000 + 7 O 1s -0.0255 0.3316 0.0000 0.3511 0.0000 0.9446 0.0000 + 8 O 2px 0.0000 0.0000 -0.5174 0.0000 0.0000 0.0000 -0.4029 + 9 O 2px 0.0000 0.0000 -0.2348 0.0000 0.0000 0.0000 -0.6032 + 10 O 2py 0.0021 0.1507 0.0000 -0.5463 0.0000 0.2654 0.0000 + 11 O 2py -0.0034 0.0464 0.0000 -0.3756 0.0000 0.3302 0.0000 + 12 O 2pz 0.0000 0.0000 0.0000 0.0000 -0.6347 0.0000 0.0000 + 13 O 2pz 0.0000 0.0000 0.0000 0.0000 -0.5167 0.0000 0.0000 + 14 O 3d2- 0.0000 0.0000 -0.0344 0.0000 0.0000 0.0000 -0.0103 + 15 O 3d1- 0.0000 0.0000 0.0000 0.0000 -0.0267 0.0000 0.0000 + 16 O 3d0 0.0000 -0.0184 0.0000 0.0124 0.0000 -0.0092 0.0000 + 17 O 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 18 O 3d2+ 0.0000 0.0020 0.0000 0.0236 0.0000 -0.0072 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.6899 0.6899 3.8044 + 2px 0.0000 0.0000 1.2171 + 2pz 0.0000 0.0000 1.9986 + 2py 0.0000 0.0000 1.5841 + 3d2+ 0.0000 0.0000 0.0003 + 3d1+ 0.0000 0.0000 0.0000 + 3d0 0.0000 0.0000 0.0036 + 3d1- 0.0000 0.0000 0.0014 + 3d2- 0.0000 0.0000 0.0108 + Total 0.6899 0.6899 8.6203 + + N-E 0.3101 0.3101 -0.6203 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.2096 Z= 0.0000 Total= 2.2096 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -4.3395 XY= 0.0000 XZ= 0.0000 YY= -5.8339 + YZ= 0.0000 ZZ= -7.1561 + In traceless form (Debye*Ang) + XX= 2.1555 XY= 0.0000 XZ= 0.0000 YY= -0.0862 + YZ= 0.0000 ZZ= -2.0694 + +--- Stop Module: scf at Fri Oct 7 14:38:23 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:38:23 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:24 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + RI decomposed two-electron repulsion integrals stored Cholesky style + - RIJ auxiliary basis + + Title: + Comparison to Turbomole + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.DZP.... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.SVP.... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000 + 2 H2 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000 + 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.868900 0.000000 + 3 O 1.814281 1.814281 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.518157 0.000000 + 3 O 0.960076 0.960076 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 37.75 + 1 H1 2 H2 3 O 37.75 + 1 H1 3 O 2 H2 104.49 + + + Nuclear Potential Energy 9.16748459 au + + + Basis set specifications : + Symmetry species a + Basis functions 24 + + RI vectors 53 + + +--- Stop Module: seward at Fri Oct 7 14:38:24 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:38:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +Input section + Header of the integral files: + Comparison to Turbomole + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:24 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75908 0.58783 0.00000 + 2 H2 -0.75908 0.58783 0.00000 + 3 O 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.167485 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 19 + Deleted orbitals 0 + Total number of orbitals 24 + Number of basis functions 24 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: RI/DF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-03 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + LDA iterations: Energy and convergence statistics + +Iter Tot. LDA One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.84468196 -131.78517866 46.77301211 0.00E+00 0.28E+00* 0.15E+00* 0.36E+01 0.41E+02 NoneDa 0. + 2 -75.96605985 -131.59734759 46.46380314 -0.12E+00* 0.14E+00* 0.75E-01* 0.13E+01 0.64E+00 Damp 0. + 3 -75.97211409 -132.88530122 47.74570254 -0.61E-02* 0.16E+00* 0.75E-01* 0.50E+00 0.60E+00 QNRc2D 0. + 4 -75.99011977 -131.91110014 46.75349578 -0.18E-01* 0.21E-01* 0.47E-01* 0.22E+00 0.42E+00 QNRc2D 0. + 5 -75.99099129 -132.00325303 46.84477715 -0.87E-03* 0.12E-02* 0.57E-02* 0.50E-01 0.56E-01 QNRc2D 0. + 6 -75.99099319 -132.00156834 46.84309056 -0.19E-05 0.14E-03* 0.14E-03 0.56E-02 0.93E-03 QNRc2D 0. + 7 -75.99099322 -132.00164440 46.84316659 -0.28E-07 0.14E-04 0.14E-04 0.77E-03 0.83E-04 QNRc2D 0. + + Convergence after 7 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -75.9909932210 + One-electron energy -132.0016443983 + Two-electron energy 46.8431665854 + Nuclear repulsion energy 9.1674845919 + Kinetic energy (interpolated) 75.6420868182 + Virial theorem 1.0046125962 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000136676 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 + Energy -18.5984 -0.9014 -0.4797 -0.3235 -0.2501 0.0129 0.0906 0.5110 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0032 0.2059 0.3216 0.1875 0.0000 0.1289 -0.1376 0.9602 + 2 H1 *s 0.0029 0.0155 0.1066 0.0645 0.0000 0.8011 -1.2481 -0.8876 + 3 H1 *px 0.0034 -0.0313 -0.0115 -0.0222 0.0000 0.0119 -0.0075 0.0405 + 4 H1 *py 0.0027 -0.0141 -0.0240 0.0171 0.0000 0.0037 -0.0123 0.1107 + 5 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0317 0.0000 0.0000 0.0000 + 6 H2 1s -0.0032 0.2059 -0.3216 0.1875 0.0000 0.1289 0.1376 -0.9602 + 7 H2 *s 0.0029 0.0155 -0.1066 0.0645 0.0000 0.8011 1.2481 0.8876 + 8 H2 *px -0.0034 0.0313 -0.0115 0.0222 0.0000 -0.0119 -0.0075 0.0405 + 9 H2 *py 0.0027 -0.0141 0.0240 0.0171 0.0000 0.0037 0.0123 -0.1107 + 10 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0317 0.0000 0.0000 0.0000 + 11 O 1s -0.9869 0.2744 0.0000 -0.1151 0.0000 -0.1110 0.0000 0.0000 + 12 O 2s 0.0470 0.5353 0.0000 -0.2208 0.0000 -0.1990 0.0000 0.0000 + 13 O *s -0.0174 0.2637 0.0000 -0.3717 0.0000 -0.9195 0.0000 0.0000 + 14 O 2px 0.0000 0.0000 0.5114 0.0000 0.0000 0.0000 0.3976 -0.2856 + 15 O *px 0.0000 0.0000 0.2052 0.0000 0.0000 0.0000 0.5833 -0.3524 + 16 O 2py 0.0038 0.1354 0.0000 0.5474 0.0000 -0.2595 0.0000 0.0000 + 17 O *py 0.0000 0.0082 0.0000 0.3501 0.0000 -0.3170 0.0000 0.0000 + 18 O 2pz 0.0000 0.0000 0.0000 0.0000 0.6341 0.0000 0.0000 0.0000 + 19 O *pz 0.0000 0.0000 0.0000 0.0000 0.4934 0.0000 0.0000 0.0000 + 20 O *d2- 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 0.0040 0.1034 + 21 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0206 0.0000 0.0000 0.0000 + 22 O *d0 -0.0017 -0.0077 0.0000 -0.0097 0.0000 0.0057 0.0000 0.0000 + 23 O *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 24 O *d2+ 0.0007 0.0004 0.0000 -0.0171 0.0000 0.0072 0.0000 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.6770 0.6770 1.9862 + 2s 0.0000 0.0000 1.0482 + 2px 0.0000 0.0000 0.8103 + 2pz 0.0000 0.0000 1.1329 + 2py 0.0000 0.0000 0.9460 + *s 0.0868 0.0868 0.6471 + *px 0.0275 0.0275 0.3507 + *pz 0.0210 0.0210 0.8237 + *py 0.0222 0.0222 0.5750 + *d2+ 0.0000 0.0000 0.0005 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0000 0.0000 0.0020 + *d1- 0.0000 0.0000 0.0013 + *d2- 0.0000 0.0000 0.0072 + Total 0.8345 0.8345 8.3311 + + N-E 0.1655 0.1655 -0.3311 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.0304 Z= 0.0000 Total= 2.0304 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -4.3118 XY= 0.0000 XZ= 0.0000 YY= -5.7882 + YZ= 0.0000 ZZ= -7.0330 + In traceless form (Debye*Ang) + XX= 2.0988 XY= 0.0000 XZ= 0.0000 YY= -0.1158 + YZ= 0.0000 ZZ= -1.9830 + +--- Stop Module: scf at Fri Oct 7 14:38:27 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:38:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + RI decomposed two-electron repulsion integrals stored Cholesky style + - RIJ auxiliary basis + + Title: + Comparison to Turbomole + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xy-plane + + + Character Table for Cs + + E s(xy) + a' 1 1 x, y, xy, Rz + a" 1 -1 z, xz, Ry, yz, Rx, I + + Unitary symmetry adaptation + + + Basis set label:H.DZP.... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.SVP.... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000 + 2 H2 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000 + 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.868900 0.000000 + 3 O 1.814281 1.814281 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.518157 0.000000 + 3 O 0.960076 0.960076 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 37.75 + 1 H1 2 H2 3 O 37.75 + 1 H1 3 O 2 H2 104.49 + + + Nuclear Potential Energy 9.16748459 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 18 6 + + RI vectors 37 16 + + +--- Stop Module: seward at Fri Oct 7 14:38:28 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:38:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +Input section + Header of the integral files: + Comparison to Turbomole + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:28 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75908 0.58783 0.00000 + 2 H2 -0.75908 0.58783 0.00000 + 3 O 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.167485 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 4 1 + Secondary orbitals 14 5 + Deleted orbitals 0 0 + Total number of orbitals 18 6 + Number of basis functions 18 6 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: RI/DF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-03 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + LDA iterations: Energy and convergence statistics + +Iter Tot. LDA One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.84468196 -131.78517866 46.77301211 0.00E+00 0.28E+00* 0.15E+00* 0.36E+01 0.41E+02 NoneDa 0. + 2 -75.96605985 -131.59734759 46.46380314 -0.12E+00* 0.14E+00* 0.75E-01* 0.13E+01 0.64E+00 Damp 0. + 3 -75.97211409 -132.88530122 47.74570254 -0.61E-02* 0.16E+00* 0.75E-01* 0.50E+00 0.60E+00 QNRc2D 0. + 4 -75.99011977 -131.91110014 46.75349578 -0.18E-01* 0.21E-01* 0.47E-01* 0.22E+00 0.42E+00 QNRc2D 0. + 5 -75.99099129 -132.00325303 46.84477715 -0.87E-03* 0.12E-02* 0.57E-02* 0.50E-01 0.56E-01 QNRc2D 0. + 6 -75.99099319 -132.00156834 46.84309056 -0.19E-05 0.14E-03* 0.14E-03 0.56E-02 0.93E-03 QNRc2D 0. + 7 -75.99099322 -132.00164440 46.84316659 -0.28E-07 0.14E-04 0.14E-04 0.77E-03 0.83E-04 QNRc2D 0. + + Convergence after 7 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -75.9909932210 + One-electron energy -132.0016443983 + Two-electron energy 46.8431665854 + Nuclear repulsion energy 9.1674845919 + Kinetic energy (interpolated) 75.6420868182 + Virial theorem 1.0046125962 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000136676 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 + Energy -18.5984 -0.9014 -0.4797 -0.3235 0.0129 0.0906 0.5110 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0032 -0.2059 0.3216 -0.1875 -0.1289 -0.1376 -0.9602 + 2 H1 *s 0.0029 -0.0155 0.1066 -0.0645 -0.8011 -1.2481 0.8876 + 3 H1 *px 0.0034 0.0313 -0.0115 0.0222 -0.0119 -0.0075 -0.0405 + 4 H1 *py 0.0027 0.0141 -0.0240 -0.0171 -0.0037 -0.0123 -0.1107 + 5 H2 1s -0.0032 -0.2059 -0.3216 -0.1875 -0.1289 0.1376 0.9602 + 6 H2 *s 0.0029 -0.0155 -0.1066 -0.0645 -0.8011 1.2481 -0.8876 + 7 H2 *px -0.0034 -0.0313 -0.0115 -0.0222 0.0119 -0.0075 -0.0405 + 8 H2 *py 0.0027 0.0141 0.0240 -0.0171 -0.0037 0.0123 0.1107 + 9 O 1s -0.9869 -0.2744 0.0000 0.1151 0.1110 0.0000 0.0000 + 10 O 2s 0.0470 -0.5353 0.0000 0.2208 0.1990 0.0000 0.0000 + 11 O *s -0.0174 -0.2637 0.0000 0.3717 0.9195 0.0000 0.0000 + 12 O 2px 0.0000 0.0000 0.5114 0.0000 0.0000 0.3976 0.2856 + 13 O *px 0.0000 0.0000 0.2052 0.0000 0.0000 0.5833 0.3524 + 14 O 2py 0.0038 -0.1354 0.0000 -0.5474 0.2595 0.0000 0.0000 + 15 O *py 0.0000 -0.0082 0.0000 -0.3501 0.3170 0.0000 0.0000 + 16 O *d2- 0.0000 0.0000 0.0229 0.0000 0.0000 0.0040 -0.1034 + 17 O *d0 -0.0017 0.0077 0.0000 0.0097 -0.0057 0.0000 0.0000 + 18 O *d2+ 0.0007 -0.0004 0.0000 0.0171 -0.0072 0.0000 0.0000 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 + Energy -0.2501 + Occ. No. 2.0000 + + 1 H1 *pz -0.0317 + 2 H2 *pz -0.0317 + 3 O 2pz -0.6341 + 4 O *pz -0.4934 + 5 O *d1- -0.0206 + 6 O *d1+ 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.6770 0.6770 1.9862 + 2s 0.0000 0.0000 1.0482 + 2px 0.0000 0.0000 0.8103 + 2pz 0.0000 0.0000 1.1329 + 2py 0.0000 0.0000 0.9460 + *s 0.0868 0.0868 0.6471 + *px 0.0275 0.0275 0.3507 + *pz 0.0210 0.0210 0.8237 + *py 0.0222 0.0222 0.5750 + *d2+ 0.0000 0.0000 0.0005 + *d1+ 0.0000 0.0000 0.0000 + *d0 0.0000 0.0000 0.0020 + *d1- 0.0000 0.0000 0.0013 + *d2- 0.0000 0.0000 0.0072 + Total 0.8345 0.8345 8.3311 + + N-E 0.1655 0.1655 -0.3311 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.0304 Z= 0.0000 Total= 2.0304 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -4.3118 XY= 0.0000 XZ= 0.0000 YY= -5.7882 + YZ= 0.0000 ZZ= -7.0330 + In traceless form (Debye*Ang) + XX= 2.0988 XY= 0.0000 XZ= 0.0000 YY= -0.1158 + YZ= 0.0000 ZZ= -1.9830 + +--- Stop Module: scf at Fri Oct 7 14:38:30 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:38:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + RI decomposed two-electron repulsion integrals stored Cholesky style + - RIJ auxiliary basis + + Title: + Comparison to Turbomole + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:H.DZP.... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.SVP.... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000 + 2 H1 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000 + 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.868900 0.000000 + 3 O 1.814281 1.814281 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.518157 0.000000 + 3 O 0.960076 0.960076 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 37.75 + 1 H1 2 H1 3 O 37.75 + 1 H1 3 O 2 H1 104.49 + + + Nuclear Potential Energy 9.16748459 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + + RI vectors 23 14 10 6 + + +--- Stop Module: seward at Fri Oct 7 14:38:32 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:33 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:38:33 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + MO-based-Exchange Cholesky. MO-transformation in reduced sets + +Input section + Header of the integral files: + Comparison to Turbomole + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:32 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75908 0.58783 0.00000 + 2 O 0.00000 0.00000 0.00000 + 3 H1 -0.75908 0.58783 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.167485 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 6 3 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 7 4 2 + Number of basis functions 11 7 4 2 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: RI/DF + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-03 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + LDA iterations: Energy and convergence statistics + +Iter Tot. LDA One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.84468196 -131.78517866 46.77301211 0.00E+00 0.28E+00* 0.15E+00* 0.36E+01 0.41E+02 NoneDa 0. + 2 -75.96605985 -131.59734759 46.46380314 -0.12E+00* 0.14E+00* 0.75E-01* 0.13E+01 0.64E+00 Damp 0. + 3 -75.97211409 -132.88530122 47.74570254 -0.61E-02* 0.16E+00* 0.75E-01* 0.49E+00 0.60E+00 QNRc2D 0. + 4 -75.99011977 -131.91110014 46.75349578 -0.18E-01* 0.21E-01* 0.47E-01* 0.22E+00 0.42E+00 QNRc2D 0. + 5 -75.99099129 -132.00325303 46.84477715 -0.87E-03* 0.12E-02* 0.57E-02* 0.49E-01 0.56E-01 QNRc2D 0. + 6 -75.99099319 -132.00156834 46.84309056 -0.19E-05 0.14E-03* 0.14E-03 0.56E-02 0.93E-03 QNRc2D 0. + 7 -75.99099322 -132.00164440 46.84316659 -0.28E-07 0.14E-04 0.14E-04 0.77E-03 0.83E-04 QNRc2D 0. + + Convergence after 7 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -75.9909932210 + One-electron energy -132.0016443983 + Two-electron energy 46.8431665854 + Nuclear repulsion energy 9.1674845919 + Kinetic energy (interpolated) 75.6420868182 + Virial theorem 1.0046125962 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000136676 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -18.5984 -0.9014 -0.3235 0.0129 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s 0.0046 -0.2912 -0.2652 0.1823 + 2 H1 *s -0.0042 -0.0219 -0.0912 1.1330 + 3 H1 *px -0.0048 0.0442 0.0313 0.0169 + 4 H1 *py -0.0038 0.0200 -0.0242 0.0053 + 5 O 1s 0.9869 -0.2744 0.1151 -0.1110 + 6 O 2s -0.0470 -0.5353 0.2208 -0.1990 + 7 O *s 0.0174 -0.2637 0.3717 -0.9195 + 8 O 2py -0.0038 -0.1354 -0.5474 -0.2595 + 9 O *py 0.0000 -0.0082 -0.3501 -0.3170 + 10 O *d0 0.0017 0.0077 0.0097 0.0057 + 11 O *d2+ -0.0007 -0.0004 0.0171 0.0072 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 + Energy -0.4797 0.0906 0.5110 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H1 1s 0.4549 0.1947 -1.3580 + 2 H1 *s 0.1507 1.7651 1.2552 + 3 H1 *px -0.0162 0.0106 -0.0572 + 4 H1 *py -0.0340 0.0174 -0.1565 + 5 O 2px 0.5114 -0.3976 0.2856 + 6 O *px 0.2052 -0.5833 0.3524 + 7 O *d2- 0.0229 -0.0040 -0.1034 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 + Energy -0.2501 + Occ. No. 2.0000 + + 1 H1 *pz -0.0449 + 2 O 2pz -0.6341 + 3 O *pz -0.4934 + 4 O *d1- -0.0206 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.6770 1.9862 + 2s 0.0000 1.0482 + 2px 0.0000 0.8103 + 2pz 0.0000 1.1329 + 2py 0.0000 0.9460 + *s 0.0868 0.6471 + *px 0.0275 0.3507 + *pz 0.0210 0.8237 + *py 0.0222 0.5750 + *d2+ 0.0000 0.0005 + *d1+ 0.0000 0.0000 + *d0 0.0000 0.0020 + *d1- 0.0000 0.0013 + *d2- 0.0000 0.0072 + Total 0.8345 8.3311 + + N-E 0.1655 -0.3311 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.0304 Z= 0.0000 Total= 2.0304 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0658 0.0000 + XX= -4.3118 XY= 0.0000 XZ= 0.0000 YY= -5.7882 + YZ= 0.0000 ZZ= -7.0330 + In traceless form (Debye*Ang) + XX= 2.0988 XY= 0.0000 XZ= 0.0000 YY= -0.1158 + YZ= 0.0000 ZZ= -1.9830 + +--- Stop Module: scf at Fri Oct 7 14:38:34 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:38:34 2016 /rc=0 --- +--- Module auto spent 14 seconds diff --git a/test/examples/test047.input.out b/test/examples/test047.input.out new file mode 100644 index 0000000000000000000000000000000000000000..a24cdd03c3af368f1d5224a23fd97900bda797a4 --- /dev/null +++ b/test/examples/test047.input.out @@ -0,0 +1,1960 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test047.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test047.input.24557 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:38:35 2016 + +++ --------- Input file --------- + + >export MOLCASRAMD=64 + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + &SEWARD &END + Symmetry + x y + Basis set + H.ANO-L...2s1p. + H1 -1.452968 0.000000 -0.974048 + End of basis + Basis set + O.ANO-L...3s2p1d. + O 0.000000 0.000000 0.161686 + End of basis + >>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<< + &SCF &END + Title + Water + OCCUPIED + 3 1 1 0 + >>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<< + >>LINK $Project.ScfOrb INPORB + &RASSCF &END + Title + water + NACTEL + 8 0 0 + Inactive + 1 0 0 0 + Ras2 + 3 2 1 0 + Symmetry + 1 + Spin + 1 + ITER + 100 100 + LUMORB + &CASPT2 &End + MaxIterations + 20 + IPEA + 0.0 + &Alaska &End + &SLAPAF &END + Iterations + 10 + >>RM INPORB + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:38:35 2016 +--- Start Module: seward at Fri Oct 7 14:38:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-L...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 2 X + p 4 1 X + Basis set label:O.ANO-L...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.452968 0.000000 -0.974048 -0.768878 0.000000 -0.515444 + 2 H1 1.452968 0.000000 -0.974048 0.768878 0.000000 -0.515444 + 3 O 0.000000 0.000000 0.161686 0.000000 0.000000 0.085561 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.905936 0.000000 + 3 O 1.844182 1.844182 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.537755 0.000000 + 3 O 0.975899 0.975899 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 38.01 + 1 H1 2 H1 3 O 38.01 + 1 H1 3 O 2 H1 103.97 + + + Nuclear Potential Energy 9.02005588 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + +--- Stop Module: seward at Fri Oct 7 14:38:36 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:38:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:36 2016 + + + Title: + Water + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.76888 0.00000 -0.51544 + 2 O 0.00000 0.00000 0.08556 + 3 H1 0.76888 0.00000 -0.51544 + -------------------------------------------- + Nuclear repulsion energy = 9.020056 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 6 3 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 7 4 2 + Number of basis functions 11 7 4 2 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.89673973 -122.58388098 37.66708537 0.00E+00 0.21E+00* 0.14E+00* 0.42E+01 0.31E+02 NoneDa 0. + 2 -76.04578400 -122.44095836 37.37511849 -0.15E+00* 0.44E-01* 0.35E-01* 0.99E+00 0.51E+00 Damp 0. + 3 -76.05194723 -122.86876810 37.79676499 -0.62E-02* 0.23E-01* 0.35E-01* 0.15E+00 0.20E+00 QNRc2D 0. + 4 -76.05288233 -122.65911239 37.58617418 -0.94E-03* 0.81E-02* 0.35E-02* 0.55E-01 0.21E-01 QNRc2D 0. + 5 -76.05305224 -122.68529792 37.61218980 -0.17E-03* 0.33E-02* 0.10E-02* 0.17E-01 0.26E-01 QNRc2D 0. + 6 -76.05306776 -122.69227035 37.61914671 -0.16E-04* 0.57E-03* 0.27E-03* 0.30E-02 0.27E-02 QNRc2D 0. + 7 -76.05306837 -122.69245771 37.61933346 -0.61E-06* 0.10E-03* 0.49E-04 0.70E-03 0.91E-03 QNRc2D 0. + 8 -76.05306839 -122.69226509 37.61914082 -0.22E-07* 0.18E-04 0.11E-04 0.63E-04 0.12E-04 QNRc2D 0. + 9 -76.05306839 -122.69227571 37.61915144 -0.67E-09 0.33E-05 0.14E-05 0.16E-04 0.15E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0530683940 + One-electron energy -122.6922757138 + Two-electron energy 37.6191514423 + Nuclear repulsion energy 9.0200558775 + Kinetic energy (interpolated) 76.1030257440 + Virial theorem 0.9993435563 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000014224 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -20.5608 -1.3488 -0.5885 0.0843 0.5275 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s 0.0002 0.3040 -0.3571 -0.9539 0.4253 + 2 H1 2s 0.0000 -0.0253 0.0250 -0.7695 0.5177 + 3 H1 2px 0.0004 0.0590 -0.0525 -0.0277 0.4866 + 4 H1 2pz 0.0003 0.0403 0.0092 -0.0234 0.2311 + 5 O 1s -1.0001 -0.0377 0.0362 0.1053 -0.1358 + 6 O 2s -0.0012 0.7068 0.4903 0.8751 -0.7752 + 7 O 3s 0.0001 -0.0902 0.1066 0.4163 -0.5751 + 8 O 2pz 0.0010 -0.0605 0.7903 -0.3119 0.0377 + 9 O 3pz -0.0006 0.0502 -0.0169 -0.1406 0.9009 + 10 O 3d0 0.0000 0.0027 -0.0237 0.0055 -0.0073 + 11 O 3d2+ 0.0000 0.0057 -0.0072 0.0096 -0.0869 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy -0.7154 0.1919 + Occ. No. 2.0000 0.0000 + + 1 H1 1s 0.5278 -2.8057 + 2 H1 2s -0.0802 -2.2346 + 3 H1 2px 0.0442 -0.1139 + 4 H1 2pz 0.0567 -0.0925 + 5 O 2px -0.6531 -1.0105 + 6 O 3px 0.0740 -0.6162 + 7 O 3d1+ 0.0355 0.0579 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 + Energy -0.5135 + Occ. No. 2.0000 + + 1 H1 2py 0.0590 + 2 O 2py 0.9610 + 3 O 3py 0.0337 + 4 O 3d1- -0.0229 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7400 2.0003 + 2s 0.0320 1.5841 + 2px 0.0405 1.2296 + 2pz 0.0366 1.5270 + 2py 0.0395 1.9144 + 3s 0.0000 -0.0340 + 3px 0.0000 -0.0187 + 3pz 0.0000 -0.0068 + 3py 0.0000 0.0045 + 3d2+ 0.0000 0.0018 + 3d1+ 0.0000 0.0158 + 3d0 0.0000 0.0026 + 3d1- 0.0000 0.0020 + 3d2- 0.0000 0.0000 + Total 0.8886 8.2228 + + N-E 0.1114 -0.2228 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.6635 -8.6729 + + Total 0.3365 -0.6729 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.986 | H1 :x O :E 0.986 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.873 lone pair electrons. + NBO located 3.946 electrons involved in 2 bonds. + The remaining 0.181 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.0368 Total= 2.0368 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0183 + XX= -4.3523 XY= 0.0000 XZ= 0.0000 YY= -7.9266 + YZ= 0.0000 ZZ= -6.2443 + In traceless form (Debye*Ang) + XX= 2.7332 XY= 0.0000 XZ= 0.0000 YY= -2.6284 + YZ= 0.0000 ZZ= -0.1048 +--- Stop Module: scf at Fri Oct 7 14:38:37 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 14:38:38 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:38:38 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:36 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.76888 0.00000 -0.51544 + 2 O 0.00000 0.00000 0.08556 + 3 H1 0.76888 0.00000 -0.51544 + -------------------------------------------- + Nuclear repulsion energy = 9.020056 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 5 3 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 7 4 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 37 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 1 MO space 2 weight is 0.009568 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 5 of symmetry 1 MO space 3 weight is 0.281244 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 2 of symmetry 2 MO space 2 weight is 0.276026 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 2 MO space 3 weight is 0.389360 + 1 1 8 1 -76.05543284 0.00E+00 0.85E+00* 2 4 2 -0.47E-02* 0.00 0.00 SX NO 0.00 + 2 1 16 1 -76.09881567 -0.43E-01* -0.22E+00* 1 6 2 0.22E-01* 0.00 0.00 SX NO 0.00 + 3 1 11 1 -76.10643352 -0.76E-02* -0.29E-01 3 8 1 -0.67E-02* 0.00 0.00 SX NO 0.00 + 4 1 11 1 -76.10687218 -0.44E-03* -0.14E-01 1 4 1 -0.24E-02* 0.00 0.00 SX NO 0.00 + 5 1 11 1 -76.10694868 -0.76E-04* 0.12E-01 1 4 1 -0.15E-02* 0.00 1.88 LS YES 0.00 + 6 1 10 1 -76.10697033 -0.22E-04* -0.30E-02 1 4 1 -0.76E-03* 0.00 1.04 QN YES 0.00 + 7 1 10 1 -76.10697371 -0.34E-05* -0.19E-02 1 4 1 -0.22E-03* 0.00 1.65 LS YES 0.00 + 8 1 9 1 -76.10697433 -0.63E-06* -0.61E-03 3 7 1 -0.18E-03* 0.00 1.01 QN YES 0.00 + 9 1 8 1 -76.10697451 -0.18E-06* -0.50E-03 1 4 1 0.71E-04 0.00 1.82 LS YES 0.00 + 10 1 9 1 -76.10697456 -0.46E-07* -0.29E-03 1 6 2 -0.50E-04 0.00 1.00 QN YES 0.00 + 11 1 8 1 -76.10697459 -0.27E-07* -0.27E-03 1 6 2 -0.28E-04 0.00 1.57 QN YES 0.00 + 12 1 5 1 -76.10697459 -0.69E-08 0.67E-04 1 4 1 -0.18E-04 0.00 1.14 QN YES 0.00 + Convergence after 12 iterations + 13 1 5 1 -76.10697459 -0.57E-09 0.67E-04 1 4 1 -0.75E-05 0.00 1.14 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.106975 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 -0.98804 0.97623 + 8 220 02 2 0.07642 0.00584 + 11 2ud ud 2 -0.08408 0.00707 + 18 202 20 2 0.07525 0.00566 + 29 2uu dd 2 0.05333 0.00284 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.999017 1.977324 0.023861 + sym 2: 1.976383 0.024027 + sym 3: 1.999388 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 5 3 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 7 4 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.10697459 + RASSCF energy for state 1 -76.10697459 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.101E-03 + Max non-diagonal density matrix element 0.669E-04 + Maximum BLB matrix element -0.751E-05 + (orbital pair 1, 4 in symmetry 1) + Norm of electronic gradient 0.128E-04 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.10697459 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -20.4632 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9990 1.9773 0.0239 + + 1 H1 1s 0.0040 0.0492 -0.4797 -1.0046 + 2 H1 2s -0.0007 -0.0085 0.0323 0.1580 + 3 H1 2px 0.0019 0.0206 -0.0700 -0.1702 + 4 H1 2pz 0.0030 0.0383 -0.0089 0.0241 + 5 O 1s -0.9985 0.0587 0.0499 0.1003 + 6 O 2s 0.0589 0.8632 0.0230 0.8398 + 7 O 3s -0.0010 -0.0152 0.1431 0.0183 + 8 O 2pz 0.0270 0.3820 0.6861 -0.7077 + 9 O 3pz 0.0016 0.0310 -0.0481 0.3458 + 10 O 3d0 -0.0007 -0.0109 -0.0213 0.0168 + 11 O 3d2+ 0.0001 0.0007 -0.0099 0.0324 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9764 0.0240 + + 1 H1 1s 0.5466 -0.8527 + 2 H1 2s -0.0716 0.3746 + 3 H1 2px 0.0397 -0.0453 + 4 H1 2pz 0.0508 -0.0239 + 5 O 2px -0.6456 -0.7950 + 6 O 3px 0.0862 0.4173 + 7 O 3d1+ 0.0359 0.0373 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9994 + + 1 H1 2py 0.0579 + 2 O 2py 0.9618 + 3 O 3py 0.0333 + 4 O 3d1- -0.0227 + + Von Neumann Entropy (Root 1) = 0.18721 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7677 2.0003 + 2s 0.0289 1.5922 + 2px 0.0366 1.2042 + 2pz 0.0352 1.4998 + 2py 0.0387 1.9157 + 3s 0.0000 -0.0367 + 3px 0.0000 -0.0139 + 3pz 0.0000 -0.0025 + 3py 0.0000 0.0044 + 3d2+ 0.0000 0.0019 + 3d1+ 0.0000 0.0159 + 3d0 0.0000 0.0026 + 3d1- 0.0000 0.0020 + 3d2- 0.0000 0.0000 + Total 0.9071 8.1858 + + N-E 0.0929 -0.1858 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.8683 Total= 1.8683 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0183 + XX= -4.4615 XY= 0.0000 XZ= 0.0000 YY= -7.9012 + YZ= 0.0000 ZZ= -6.3167 + In traceless form (Debye*Ang) + XX= 2.6475 XY= 0.0000 XZ= 0.0000 YY= -2.5122 + YZ= 0.0000 ZZ= -0.1353 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.6821 -8.6358 + + Total 0.3179 -0.6358 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.976 | H1 :x O :E 0.976 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.871 lone pair electrons. + NBO located 3.904 electrons involved in 2 bonds. + The remaining 0.225 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:38:39 2016 /rc=0 --- +--- Start Module: caspt2 at Fri Oct 7 14:38:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:38:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 37 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 0 0 0 0 + Active orbitals 3 2 1 0 + Secondary orbitals 7 5 3 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 7 4 2 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 103030 + MKRHS : 103836 + SIGMA : 114400 + DIADNS: 980 + PRPCTL: 116004 + Available workspace: 262139542 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 2490 + After reduction: 2333 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.056589 0.000000 0.000000 -0.094624 0.000000 0.000000 -0.151214 0.012292 + 2 0.000000 0.000000 -0.058200 0.000000 0.000000 -0.094656 0.000000 0.000000 -0.152855 0.001088 + 3 0.000000 0.000000 -0.058214 0.000000 0.000000 -0.094651 0.000000 0.000000 -0.152865 0.000144 + 4 0.000000 0.000000 -0.058208 0.000000 0.000000 -0.094650 0.000000 0.000000 -0.152859 0.000016 + 5 0.000000 0.000000 -0.058208 0.000000 0.000000 -0.094650 0.000000 0.000000 -0.152859 0.000003 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -76.1069745940 + E2 (Non-variational): -0.1528587236 + E2 (Variational): -0.1528587232 + Total energy: -76.2598333172 + Residual norm: 0.0000003993 + Reference weight: 0.95912 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.1528587236 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0005 Se1.006 2.60453052 -0.07375164 0.02901552 -0.00213994 +ATVX 3 Mu3.0002 Se3.002 2.35117782 -0.13386582 0.05719010 -0.00765580 +ATVX 3 Mu3.0004 Se3.002 2.50019225 0.16230142 -0.06477369 -0.01051286 +ATVX 3 Mu3.0006 Se3.002 3.16207905 -0.09628304 0.03075353 -0.00296104 +BVATP 1 Mu1.0001 Se3.002 Se3.002 2.24613468 0.12915904 -0.05750270 -0.00742699 +BVATP 3 Mu3.0001 Se3.002 Se1.006 2.34292158 -0.06587257 0.02864908 -0.00188719 +BVATM 3 Mu3.0001 Se3.002 Se1.006 2.34292158 0.07551878 -0.03298299 -0.00249083 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7603 2.0002 + 2s 0.0277 1.5783 + 2px 0.0373 1.1934 + 2pz 0.0361 1.4873 + 2py 0.0405 1.9004 + 3s 0.0000 -0.0271 + 3px 0.0000 -0.0101 + 3pz 0.0000 0.0044 + 3py 0.0000 0.0224 + 3d2+ 0.0000 0.0069 + 3d1+ 0.0000 0.0205 + 3d0 0.0000 0.0073 + 3d1- 0.0000 0.0069 + 3d2- 0.0000 0.0050 + Total 0.9021 8.1959 + + N-E 0.0979 -0.1959 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9018 Total= 1.9018 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0183 + XX= -4.5455 XY= 0.0000 XZ= 0.0000 YY= -8.0619 + YZ= 0.0000 ZZ= -6.4281 + In traceless form (Debye*Ang) + XX= 2.6994 XY= 0.0000 XZ= 0.0000 YY= -2.5751 + YZ= 0.0000 ZZ= -0.1244 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -76.25983332 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.00 0.01 + CASPT2 equations 5.22 0.47 + Properties 1.25 0.09 + Gradient/MS coupling 0.00 0.00 + Total time 6.47 0.57 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 6 ( 3:1: 2/ 1) 220 20 2 -0.988045 0.976233 + 8 ( 3:1: 4/ 1) 220 02 2 0.076420 0.005840 + 11 ( 3:1: 3/ 2) 2ud ud 2 -0.084076 0.007069 + 18 ( 3:1: 2/ 4) 202 20 2 0.075249 0.005662 + 29 ( 4:1: 1/ 1) 2uu dd 2 0.053331 0.002844 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2644126 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:38:40 2016 /rc=0 --- +--- Start Module: alaska at Fri Oct 7 14:38:41 2016 +--- Stop Module: alaska at Fri Oct 7 14:38:41 2016 /rc= _INVOKED_OTHER_MODULE_ --- +--- Start Module: numerical_gradient at Fri Oct 7 14:38:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module NUMERICAL_GRADIENT with 2000 MB of memory + at 14:38:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Root to use: 1 + Effective number of displacements are 6 + + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.107007 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 0.98819 0.97653 + 8 220 02 2 -0.07606 0.00578 + 11 2ud ud 2 0.08370 0.00701 + 18 202 20 2 -0.07470 0.00558 + 29 2uu dd 2 -0.05277 0.00278 + * Points # 1 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.106877 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 0.98789 0.97593 + 8 220 02 2 -0.07679 0.00590 + 11 2ud ud 2 0.08446 0.00713 + 18 202 20 2 -0.07580 0.00575 + 29 2uu dd 2 -0.05390 0.00291 + * Points # 2 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.106960 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 -0.98819 0.97652 + 8 220 02 2 0.07590 0.00576 + 11 2ud ud 2 -0.08358 0.00699 + 18 202 20 2 0.07492 0.00561 + 29 2uu dd 2 0.05295 0.00280 + * Points # 3 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.106952 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 -0.98790 0.97594 + 8 220 02 2 0.07694 0.00592 + 11 2ud ud 2 -0.08458 0.00715 + 18 202 20 2 0.07558 0.00571 + 29 2uu dd 2 0.05372 0.00289 + * Points # 4 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.106952 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 -0.98790 0.97594 + 8 220 02 2 0.07694 0.00592 + 11 2ud ud 2 -0.08458 0.00715 + 18 202 20 2 0.07558 0.00571 + 29 2uu dd 2 0.05372 0.00289 + * Points # 5 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.106960 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 -0.98819 0.97652 + 8 220 02 2 0.07590 0.00576 + 11 2ud ud 2 -0.08358 0.00699 + 18 202 20 2 0.07492 0.00561 + 29 2uu dd 2 0.05295 0.00280 + * Points # 6 done. + gradient set to Zero + gradient set to Zero + gradient set to Zero + + Numerical gradient + --------------------------------------------- + X Y Z + --------------------------------------------- + H1 -0.000115 0.000000 0.000143 + O 0.000000 0.000000 -0.000285 + --------------------------------------------- +--- Stop Module: numerical_gradient at Fri Oct 7 14:38:47 2016 /rc=0 --- +--- Module auto spent 7 seconds +--- Start Module: slapaf at Fri Oct 7 14:38:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:38:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 10 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.25983332 0.00000000 0.000386-0.000296 nrc002 -0.001321 nrc002 -76.25983357 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.8768E-03 0.1200E-02 Yes + 0.2726E-03 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.9401E-03 0.1800E-02 Yes + 0.2959E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 1 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + H1 -1.452102 0.000000 -0.974415 + O 0.000000 0.000000 0.162420 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + H1 -0.768420 0.000000 -0.515638 + O 0.000000 0.000000 0.085949 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.904205 0.000000 + 3 O 1.844179 1.844179 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.536839 0.000000 + 3 O 0.975897 0.975897 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 38.06 + 1 H1 2 H1 3 O 38.06 + 1 H1 3 O 2 H1 103.89 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0008 + +--- Stop Module: slapaf at Fri Oct 7 14:38:49 2016 /rc= _INVOKED_OTHER_MODULE_ --- +--- Start Module: last_energy at Fri Oct 7 14:38:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:38:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-L...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 2 X + p 4 1 X + Basis set label:O.ANO-L...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.452102 0.000000 -0.974415 -0.768420 0.000000 -0.515638 + 2 H1 1.452102 0.000000 -0.974415 0.768420 0.000000 -0.515638 + 3 O 0.000000 0.000000 0.162420 0.000000 0.000000 0.085949 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 2.904205 0.000000 + 3 O 1.844179 1.844179 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O + 1 H1 0.000000 + 2 H1 1.536839 0.000000 + 3 O 0.975897 0.975897 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O 38.06 + 1 H1 2 H1 3 O 38.06 + 1 H1 3 O 2 H1 103.89 + + + Nuclear Potential Energy 9.02027702 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 7 4 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:38:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:50 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.76842 0.00000 -0.51564 + 2 O 0.00000 0.00000 0.08595 + 3 H1 0.76842 0.00000 -0.51564 + -------------------------------------------- + Nuclear repulsion energy = 9.020277 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 5 3 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 7 4 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 37 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + File JOBOLD not found -- use JOBIPH. + The MO-coefficients are taken from the file JOBIPH + Title:water + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 6 1 -76.10697993 0.00E+00 -0.12E-03 3 6 1 0.31E-03* 0.00 0.00 SX NO 0.00 + 2 1 5 1 -76.10698003 -0.94E-07* 0.53E-04 3 6 1 0.69E-04 0.00 0.00 SX NO 0.00 + 3 1 5 1 -76.10698003 -0.57E-08 0.26E-04 3 6 1 0.18E-04 0.00 0.00 SX NO 0.00 + 4 1 4 1 -76.10698003 -0.61E-09 0.12E-04 3 6 1 0.56E-05 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 4 1 -76.10698003 -0.94E-10 0.12E-04 3 6 1 0.19E-05 0.00 0.00 SX NO 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.106980 + conf/sym 111 22 3 Coeff Weight + 6 220 20 2 -0.98804 0.97623 + 8 220 02 2 0.07645 0.00584 + 11 2ud ud 2 -0.08410 0.00707 + 18 202 20 2 0.07524 0.00566 + 29 2uu dd 2 0.05332 0.00284 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.999015 1.977322 0.023860 + sym 2: 1.976372 0.024042 + sym 3: 1.999388 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 2 1 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 2 1 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 5 3 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 7 4 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.10698003 + RASSCF energy for state 1 -76.10698003 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.284E-04 + Max non-diagonal density matrix element 0.125E-04 + Maximum BLB matrix element 0.195E-05 + (orbital pair 3, 6 in symmetry 1) + Norm of electronic gradient 0.303E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.10698003 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -20.4634 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9990 1.9773 0.0239 + + 1 H1 1s 0.0040 0.0493 -0.4798 -1.0048 + 2 H1 2s -0.0007 -0.0085 0.0323 0.1579 + 3 H1 2px 0.0019 0.0206 -0.0700 -0.1702 + 4 H1 2pz 0.0030 0.0383 -0.0090 0.0240 + 5 O 1s -0.9985 0.0586 0.0499 0.1003 + 6 O 2s 0.0589 0.8633 0.0235 0.8398 + 7 O 3s -0.0010 -0.0152 0.1432 0.0187 + 8 O 2pz 0.0269 0.3816 0.6860 -0.7083 + 9 O 3pz 0.0016 0.0310 -0.0482 0.3457 + 10 O 3d0 -0.0007 -0.0109 -0.0213 0.0168 + 11 O 3d2+ 0.0001 0.0007 -0.0099 0.0324 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9764 0.0240 + + 1 H1 1s 0.5465 -0.8526 + 2 H1 2s -0.0716 0.3746 + 3 H1 2px 0.0397 -0.0451 + 4 H1 2pz 0.0508 -0.0240 + 5 O 2px -0.6458 -0.7948 + 6 O 3px 0.0861 0.4173 + 7 O 3d1+ 0.0359 0.0371 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9994 + + 1 H1 2py 0.0579 + 2 O 2py 0.9618 + 3 O 3py 0.0333 + 4 O 3d1- -0.0227 + + Von Neumann Entropy (Root 1) = 0.18726 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7677 2.0003 + 2s 0.0289 1.5924 + 2px 0.0366 1.2045 + 2pz 0.0352 1.4993 + 2py 0.0387 1.9157 + 3s 0.0000 -0.0367 + 3px 0.0000 -0.0139 + 3pz 0.0000 -0.0025 + 3py 0.0000 0.0044 + 3d2+ 0.0000 0.0019 + 3d1+ 0.0000 0.0159 + 3d0 0.0000 0.0026 + 3d1- 0.0000 0.0020 + 3d2- 0.0000 0.0000 + Total 0.9071 8.1858 + + N-E 0.0929 -0.1858 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.8695 Total= 1.8695 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0186 + XX= -4.4653 XY= 0.0000 XZ= 0.0000 YY= -7.9010 + YZ= 0.0000 ZZ= -6.3136 + In traceless form (Debye*Ang) + XX= 2.6420 XY= 0.0000 XZ= 0.0000 YY= -2.5116 + YZ= 0.0000 ZZ= -0.1304 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H1 O + Nuclear 1.0000 8.0000 + Electronic -0.6821 -8.6357 + + Total 0.3179 -0.6357 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.976 | H1 :x O :E 0.976 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.871 lone pair electrons. + NBO located 3.904 electrons involved in 2 bonds. + The remaining 0.225 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:38:51 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 37 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 0 0 0 0 + Active orbitals 3 2 1 0 + Secondary orbitals 7 5 3 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 7 4 2 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 103030 + MKRHS : 103836 + SIGMA : 114400 + DIADNS: 980 + PRPCTL: 116004 + Available workspace: 262139529 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 2490 + After reduction: 2333 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.056595 0.000000 0.000000 -0.094614 0.000000 0.000000 -0.151209 0.012288 + 2 0.000000 0.000000 -0.058205 0.000000 0.000000 -0.094645 0.000000 0.000000 -0.152850 0.001088 + 3 0.000000 0.000000 -0.058220 0.000000 0.000000 -0.094640 0.000000 0.000000 -0.152860 0.000144 + 4 0.000000 0.000000 -0.058214 0.000000 0.000000 -0.094640 0.000000 0.000000 -0.152854 0.000016 + 5 0.000000 0.000000 -0.058214 0.000000 0.000000 -0.094640 0.000000 0.000000 -0.152854 0.000003 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -76.1069800339 + E2 (Non-variational): -0.1528535999 + E2 (Variational): -0.1528535996 + Total energy: -76.2598336335 + Residual norm: 0.0000003992 + Reference weight: 0.95912 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.1528535999 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0005 Se1.006 2.60433903 -0.08719366 0.03418942 -0.00298110 +ATVX 3 Mu3.0002 Se3.002 2.35137999 -0.13387847 0.05718982 -0.00765649 +ATVX 3 Mu3.0004 Se3.002 2.49973117 -0.16226949 0.06477067 -0.01051030 +ATVX 3 Mu3.0006 Se3.002 3.16216513 -0.09627616 0.03075150 -0.00296064 +BVATP 1 Mu1.0001 Se3.002 Se3.002 2.24617674 0.12915668 -0.05750057 -0.00742658 +BVATP 3 Mu3.0001 Se3.002 Se1.006 2.34320859 -0.06586276 0.02864571 -0.00188669 +BVATM 3 Mu3.0001 Se3.002 Se1.006 2.34320859 0.07548470 -0.03297057 -0.00248877 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O + 1s 0.7603 2.0002 + 2s 0.0278 1.5785 + 2px 0.0373 1.1938 + 2pz 0.0362 1.4868 + 2py 0.0405 1.9004 + 3s 0.0000 -0.0271 + 3px 0.0000 -0.0101 + 3pz 0.0000 0.0044 + 3py 0.0000 0.0224 + 3d2+ 0.0000 0.0069 + 3d1+ 0.0000 0.0205 + 3d0 0.0000 0.0073 + 3d1- 0.0000 0.0069 + 3d2- 0.0000 0.0050 + Total 0.9021 8.1958 + + N-E 0.0979 -0.1958 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9030 Total= 1.9030 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0186 + XX= -4.5493 XY= 0.0000 XZ= 0.0000 YY= -8.0617 + YZ= 0.0000 ZZ= -6.4249 + In traceless form (Debye*Ang) + XX= 2.6939 XY= 0.0000 XZ= 0.0000 YY= -2.5746 + YZ= 0.0000 ZZ= -0.1194 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -76.25983363 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.01 + CASPT2 equations 2.42 0.27 + Properties 1.86 0.15 + Gradient/MS coupling 0.00 0.00 + Total time 4.29 0.43 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 6 ( 3:1: 2/ 1) 220 20 2 -0.988041 0.976226 + 8 ( 3:1: 4/ 1) 220 02 2 0.076448 0.005844 + 11 ( 3:1: 3/ 2) 2ud ud 2 -0.084103 0.007073 + 18 ( 3:1: 2/ 4) 202 20 2 0.075238 0.005661 + 29 ( 4:1: 1/ 1) 2uu dd 2 0.053322 0.002843 + +--- Stop Module: last_energy at Fri Oct 7 14:38:52 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:38:53 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:38:53 2016 /rc=0 --- diff --git a/test/examples/test048.input.out b/test/examples/test048.input.out new file mode 100644 index 0000000000000000000000000000000000000000..c66cc226475ea0b6d30f46b9e05e92e7aa0008b1 --- /dev/null +++ b/test/examples/test048.input.out @@ -0,0 +1,3685 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test048.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test048.input.16320 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:38:53 2016 + +++ --------- Input file --------- + + &SEWARD &END + Title + Ge + Symmetry + XYZ + mGauss + multi + 0 + Basis set + Ge.ano-rcc...5s4p2d. + Ge 0.000000 0.000000 0.000000 + End of basis + XField + 2 + 4.0 5.0 6.0 2.0 0.0 0.0 0.0 + -4.0 5.0 6.0 2.0 0.0 0.0 0.0 + &SCF &END + charge + 2 + THREsholds + 1.0d-10 1.0d-6 0.5d-7 0.2d-5 + !ln -fs JobIph_T JOBIPH + &RASSCF &END + Title + Ge + Symmetry + 1 + Spin + 3 + nActEl + 4 0 0 + Inactive + 8 6 + Ras2 + 1 3 + Lumorb + Levshft + 0.5 + ITERation + 200 50 + CIMX + 48 + CIROOT + 3 3 1 + THRS + 1.0e-10 1.0e-06 1.0e-06 + TIGHt + 1.0d-08 1.0d-6 + !ln -fs JobMix_T JOBMIX + &CASPT2 &END + Title + Ge + MAXITER + 25 + IPEA + 0.25 + Multistate + 3 1 2 3 + CONVergence + 1.0D-9 + !rm -f JOBIPH + !ln -fs JobIph_S JOBIPH + &RASSCF &END + Title + Ge + Symmetry + 1 + Spin + 1 + nActEl + 4 0 0 + Inactive + 8 6 + Ras2 + 1 3 + Levshft + 0.5 + ITERation + 200 50 + CIMX + 48 + CIROOT + 6 6 1 + THRS + 1.0e-10 1.0e-06 1.0e-06 + TIGHt + 1.0d-08 1.0d-6 + !rm -f JOBMIX + !ln -fs JobMix_S JOBMIX + &CASPT2 &END + Title + Ge + MAXITER + 25 + IPEA + 0.25 + Multistate + 6 1 2 3 4 5 6 + CONVergence + 1.0D-9 + !ln -fs JobMix_T JOB001 + !ln -fs JobMix_S JOB002 + &RASSI &END + Nrof JobIphs + 2 3 6 + 1 2 3 + 1 2 3 4 5 6 + Spin Orbit + Ejob + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:38:54 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:38:54 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 0 + Kinetic Energy integrals + Nuclear Attraction integrals (finite nuclei - Modified Gaussian type) + One-Electron Hamiltonian integrals + Relativistic Douglas-Kroll-Hess integrals: + - Parametrization : EXP + - DKH order of Hamiltonian: 2 + - DKH order of Properties : 0 + - multipole moment operators + - electric potential operators + - contact operators + External field from 2 point(s) added to the one-electron Hamiltonian + Atomic mean-field integrals + Two-Electron Repulsion integrals + + Title: + Ge + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Inversion through the origin + + + Character Table for Ci + + E i + ag 1 1 xy, Rz, xz, Ry, yz, Rx + au 1 -1 x, y, z, I + + Unitary symmetry adaptation + + + Basis set label:GE.ANO-RCC...5S4P2D...... + + Valence basis set: + ================== + Associated Effective Charge 32.000000 au + Associated Actual Charge 32.000000 au + Nuclear Model: Finite nucleus - Modified Gaussian distribution + Parameters, Xi/bohr**(-2), w/bohr**(-2): .38589E+09, .98996E+09 + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 20 5 X + p 17 4 X + d 11 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 GE 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + External field specification in au + ================================== + x y z Z my(x) my(y) my(z + ) + 4.000000 5.000000 6.000000 2.000000 0.000000 0.000000 0.000000 + -4.000000 5.000000 6.000000 2.000000 0.000000 0.000000 0.000000 + + + + Nuclear Potential Energy 0.00000000 au + + Nuclear-External Field Potential Energy 29.17390757 au + External Field Potential Energy 1.96798983 au + + + Total Nuclear Potential Energy 29.17390757 au + + + Basis set specifications : + Symmetry species ag au + Basis functions 15 12 + +--- Stop Module: seward at Fri Oct 7 14:38:56 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:38:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:38:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:54 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 GE 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 29.173908 + + + Orbital specifications : + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Aufbau 15 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 0 + Total number of orbitals 15 12 + Number of basis functions 15 12 + + Molecular charge 2.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-09 + Threshold for density matrix 0.10E-05 + Threshold for Fock matrix 0.50E-07 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-05 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -2091.22977055 -2887.73385438 767.33017626 0.00E+00 0.17E+00* 0.33E+00* 0.74E+01 0.24E+03 NoneDa 0. + 2 -2093.36680484 -2945.52782358 822.98711116 -0.21E+01* 0.25E+00* 0.45E+00* 0.13E+01 0.39E+01 Damp 0. + 3 -2093.90914454 -2910.87265219 787.78960007 -0.54E+00* 0.16E+00* 0.33E+00* 0.12E+01 0.49E+01 Damp 0. + 4 -2094.24169451 -2936.15010352 812.73450143 -0.33E+00* 0.11E+00* 0.21E+00* 0.56E+00 0.32E+00 Damp 0. + 5 -2094.29262260 -2920.68075294 797.21422276 -0.51E-01* 0.34E-01* 0.11E+00* 0.71E-01 0.94E-01 Damp 0. + 6 -2094.32569933 -2928.91805492 805.41844802 -0.33E-01* 0.23E-01* 0.43E-01* 0.12E-01 0.59E-01 Damp 0. + 7 -2094.32765227 -2925.73195572 802.23039587 -0.20E-02* 0.59E-02* 0.22E-01* 0.44E-03 0.35E-02 Damp 0. + + Fermi aufbau procedure completed! + nOcc= 9 6 + + 8 -2094.32905249 -2927.33254258 803.82958252 -0.14E-02* 0.39E-02* 0.74E-02* 0.75E-04 0.53E-03 Damp 0. + 9 -2094.32911017 -2926.78622436 803.28320662 -0.58E-04* 0.10E-02* 0.37E-02* 0.46E-05 0.30E-05 Damp 0. + 10 -2094.32915104 -2927.05964303 803.55658441 -0.41E-04* 0.66E-03* 0.13E-02* 0.70E-06 0.39E-06 Damp 0. + 11 -2094.32915274 -2926.96591624 803.46285592 -0.17E-05* 0.17E-03* 0.64E-03* 0.77E-06 0.29E-06 Damp 0. + 12 -2094.32915395 -2927.01278064 803.50971912 -0.12E-05* 0.14E-03* 0.64E-03* 0.67E-07 0.14E-06 QNRc2D 0. + 13 -2094.32915399 -2926.99671703 803.49365546 -0.50E-07* 0.55E-04* 0.14E-03* 0.89E-07 0.19E-06 QNRc2D 0. + 14 -2094.32915403 -2927.00308538 803.50002378 -0.38E-07* 0.12E-07 0.88E-08 0.88E-07 0.19E-06 QNRc2D 0. + + Convergence after 14 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -2094.3291540328 + One-electron energy -2927.0030853840 + Two-electron energy 803.5000237775 + Nuclear repulsion energy 29.1739075737 + Kinetic energy (interpolated) 2227.0672079240 + Virial theorem 0.9403978230 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000088 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -412.4352 -55.0765 -9.0552 -3.2495 -3.2492 -3.2488 -3.2476 -3.2475 -2.1060 -1.0845 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 2s 0.0000 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0002 + 3 GE 3s 0.0000 -0.0028 -0.9996 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0262 -0.0057 + 4 GE 4s -0.0001 -0.0006 0.0267 -0.0023 0.0000 0.0000 0.0000 0.0009 -0.9938 -0.1079 + 5 GE 5s 0.0000 -0.0001 0.0028 0.0003 0.0000 0.0000 0.0000 -0.0001 0.1080 -0.9941 + 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 + 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 -0.0025 0.0000 0.0000 0.0000 + 8 GE 3d1- 0.0000 0.0000 -0.0003 -0.7852 0.0000 0.1803 0.0000 0.5924 0.0024 -0.0001 + 9 GE 4d1- 0.0000 0.0000 -0.0001 0.0016 0.0000 -0.0005 0.0000 -0.0019 -0.0055 -0.0058 + 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4258 0.0000 -0.8518 0.0000 -0.3051 0.0007 0.0000 + 11 GE 4d0 0.0000 0.0000 0.0000 0.0009 0.0000 0.0022 0.0000 0.0010 -0.0017 -0.0017 + 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 + 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0021 0.0000 0.0000 0.0000 + 14 GE 3d2+ 0.0000 0.0000 0.0000 0.4496 0.0000 -0.4918 0.0000 0.7456 -0.0004 0.0000 + 15 GE 4d2+ 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0013 0.0000 -0.0024 0.0008 0.0009 + + Molecular orbitals for symmetry species 2: au + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -48.1720 -48.1719 -48.1718 -6.8579 -6.8565 -6.8559 -1.4897 -1.4548 -1.4430 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0024 0.0000 + 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0024 0.0000 0.0000 -0.9993 0.0000 + 4 GE 5px 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0377 0.0000 + 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0017 0.0000 -0.0018 + 7 GE 4py 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0018 0.6402 0.0000 0.7672 + 8 GE 5py 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0043 0.0000 -0.0403 + 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0020 0.0000 0.0015 + 11 GE 4pz 0.0000 0.0000 0.0000 -0.0020 0.0000 -0.0015 0.7682 0.0000 -0.6393 + 12 GE 5pz 0.0000 0.0000 0.0000 0.0004 0.0000 0.0002 0.0051 0.0000 0.0336 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 1.9999 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9766 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0000 + 4pz 0.0000 + 4py 0.0000 + 5s 0.0234 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0000 + 5py 0.0000 + Total 30.0000 + + N-E 2.0000 + + Total electronic charge= 30.000000 + + Total charge= 2.000000 + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -30.0000 + + Total 2.0000 + + Natural Bond Order Analysis + + + Molecular Properties: + --------------------- + + + Charge (e): + = 2.0000 +--- Stop Module: scf at Fri Oct 7 14:38:57 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: rasscf at Fri Oct 7 14:38:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:38:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:54 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 GE 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 29.173908 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 1.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 6 + Number of determinants 6 + Number of root(s) required 3 + Root chosen for geometry opt. 3 + CI roots used 1 2 3 + weights 0.333 0.333 0.333 + highest root included in the CI 3 + max. size of the explicit Hamiltonian 6 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-05 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + Total energies have been shifted by -2000.00 au + 1 1 5 0 -96.95842237 0.00E+00 -0.11E+00* 9 10 1 -0.19E+00* 0.00 0.00 SX NO 0.00 + 2 1 4 0 -96.98734819 -0.29E-01* 0.16E-01* 5 12 1 -0.86E-01* 0.00 0.00 SX NO 0.00 + 3 1 4 0 -96.98966336 -0.23E-02* 0.11E-01* 7 14 1 -0.57E-01* 0.00 0.00 SX NO 0.00 + 4 1 4 0 -96.99048658 -0.82E-03* 0.70E-02* 5 12 1 -0.41E-01* 0.00 0.00 SX NO 0.00 + 5 1 4 0 -96.99088200 -0.40E-03* 0.28E-02* 6 13 1 -0.28E-01* 0.00 0.59 LS YES 0.00 + 6 1 3 0 -96.99126552 -0.38E-03* 0.62E-03* 9 10 1 -0.11E-02* 0.00 1.01 QN YES 0.00 + 7 1 3 0 -96.99126651 -0.10E-05* -0.19E-03* 9 10 1 -0.26E-03* 0.00 1.30 QN YES 0.00 + 8 1 2 0 -96.99126657 -0.62E-07* -0.13E-05* 4 11 1 -0.59E-05* 0.00 1.01 QN YES 0.00 + 9 1 2 0 -96.99126657 -0.20E-10 0.30E-06 4 11 1 -0.38E-06 0.00 1.06 QN YES 0.00 + Convergence after 9 iterations + 10 1 2 0 -96.99126657 0.00E+00 0.30E-06 7 14 1 -0.16E-07 0.00 1.06 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -2097.012839 + conf/sym 1 222 Coeff Weight + 1 2 uu0 0.99380 0.98763 + 6 0 uu2 -0.11121 0.01237 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -2096.999839 + conf/sym 1 222 Coeff Weight + 2 2 u0u -0.99347 0.98698 + 5 0 u2u -0.11409 0.01302 + + printout of CI-coefficients larger than 0.05 for root 3 + energy= -2096.961122 + conf/sym 1 222 Coeff Weight + 3 2 0uu 0.99231 0.98467 + 4 0 2uu -0.12380 0.01533 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.975266 + sym 2: 1.000000 1.000000 0.024734 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.973965 + sym 2: 1.000000 0.026035 1.000000 + + Natural orbitals and occupation numbers for root 3 + sym 1: 1.969349 + sym 2: 0.030651 1.000000 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 1.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 6 + Number of determinants 6 + Number of root(s) required 3 + CI roots used 1 2 3 + weights 0.333 0.333 0.333 + highest root included in the CI 3 + Root passed to geometry opt. 3 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -2096.99126657 + RASSCF energy for state 3 -2096.96112208 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.306E-06 + Max non-diagonal density matrix element 0.297E-06 + Maximum BLB matrix element -0.157E-07 + (orbital pair 7, 14 in symmetry 1) + Norm of electronic gradient 0.266E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -2097.01283893 + RASSCF root number 2 Total energy = -2096.99983871 + RASSCF root number 3 Total energy = -2096.96112208 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -411.6865 -54.3318 -8.3058 -2.5038 -2.5033 -2.5027 -2.5009 -2.5008 0.0000 -0.5644 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9729 0.0000 + + 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 2s 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0001 + 3 GE 3s 0.0000 -0.0027 -0.9996 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0282 -0.0025 + 4 GE 4s -0.0001 -0.0004 0.0282 -0.0016 0.0000 0.0000 0.0000 0.0007 -0.9994 0.0190 + 5 GE 5s 0.0000 -0.0001 0.0030 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0189 -0.9998 + 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 + 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0000 0.0000 + 8 GE 3d1- 0.0000 0.0000 -0.0004 -0.7845 0.0000 0.1803 0.0000 0.5933 0.0017 -0.0004 + 9 GE 4d1- 0.0000 0.0000 -0.0001 -0.0007 0.0000 0.0001 0.0000 -0.0001 -0.0056 -0.0044 + 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4261 0.0000 -0.8518 0.0000 -0.3046 0.0005 -0.0001 + 11 GE 4d0 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0004 0.0000 0.0001 -0.0017 -0.0013 + 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 + 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 + 14 GE 3d2+ 0.0000 0.0000 0.0001 0.4504 0.0000 -0.4918 0.0000 0.7451 -0.0002 0.0001 + 15 GE 4d2+ 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 -0.0002 0.0009 0.0007 + + + + Molecular orbitals for symmetry species 2: au + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -47.4289 -47.4287 -47.4286 -6.1131 -6.1112 -6.1106 0.0000 0.0000 0.0000 -0.3131 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.6769 0.6753 0.6749 0.0000 + + 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0026 0.0000 0.0000 + 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0026 0.0000 0.0000 -0.9997 0.0000 0.0000 + 4 GE 5px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0247 0.0000 0.0000 + 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0018 0.0000 -0.0019 0.0002 + 7 GE 4py 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0019 0.6385 0.0000 0.7682 -0.0469 + 8 GE 5py 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0469 0.0000 0.0063 0.6385 + 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0022 0.0000 0.0016 0.0003 + 11 GE 4pz 0.0000 0.0000 0.0000 -0.0022 0.0000 -0.0016 0.7662 0.0000 -0.6402 -0.0563 + 12 GE 5pz 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0563 0.0000 -0.0052 0.7662 + + + Orbital 11 12 + Energy -0.2621 -0.2432 + Occ. No. 0.0000 0.0000 + + 1 GE 2px 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 + 3 GE 4px 0.0247 0.0000 + 4 GE 5px -0.9997 0.0000 + 5 GE 2py 0.0000 0.0000 + 6 GE 3py 0.0000 0.0001 + 7 GE 4py 0.0000 0.0063 + 8 GE 5py 0.0000 -0.7682 + 9 GE 2pz 0.0000 0.0000 + 10 GE 3pz 0.0000 -0.0001 + 11 GE 4pz 0.0000 -0.0052 + 12 GE 5pz 0.0000 0.6402 + + Von Neumann Entropy (Root 1) = 1.09611 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9745 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9994 + 4pz 0.5971 + 4py 0.4222 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0032 + 5py 0.0022 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + GE + 1s 0.0000 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + 3s 0.0000 + 3px 0.0000 + 3pz 0.0000 + 3py 0.0000 + 4s 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + 4px 0.9994 + 4pz 0.5870 + 4py 0.4076 + 5s 0.0000 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0000 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0032 + 5py 0.0022 + Total 2.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + + Von Neumann Entropy (Root 2) = 1.10019 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9732 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0260 + 4pz 0.9968 + 4py 0.9978 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0032 + 5py 0.0022 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Mulliken spin population Analysis for root number: 2 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + GE + 1s 0.0000 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + 3s 0.0000 + 3px 0.0000 + 3pz 0.0000 + 3py 0.0000 + 4s 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + 4px 0.0000 + 4pz 0.9968 + 4py 0.9978 + 5s 0.0000 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0000 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0032 + 5py 0.0022 + Total 2.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 2 + + Von Neumann Entropy (Root 3) = 1.11432 + + + Mulliken population Analysis for root number: 3 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9686 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9994 + 4pz 0.4278 + 4py 0.6026 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0001 + 5py 0.0001 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 3 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Mulliken spin population Analysis for root number: 3 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + GE + 1s 0.0000 + 2s 0.0000 + 2px 0.0000 + 2pz 0.0000 + 2py 0.0000 + 3s 0.0000 + 3px 0.0000 + 3pz 0.0000 + 3py 0.0000 + 4s 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0000 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0000 + 4px 0.9994 + 4pz 0.4098 + 4py 0.5901 + 5s 0.0000 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0000 + 4d2- 0.0000 + 5px 0.0006 + 5pz 0.0000 + 5py 0.0000 + Total 2.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 3 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 3 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Natural orbitals for root 3 are written to the RASORB.3 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + Spin density orbitals for root 3 are written to the SPDORB.3 file + +--- Stop Module: rasscf at Fri Oct 7 14:38:59 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: caspt2 at Fri Oct 7 14:39:00 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:39:00 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 1.0 + State symmetry 1 + Number of configuration state fnc. 6 + Number of root(s) available 3 + Root passed to geometry opt. 3 + A file JOBMIX will be created. + This is a MULTISTATE CASSCF reference + Number of CI roots used 3 + These are: 1 2 3 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 8 6 + Inactive orbitals 0 0 + Active orbitals 1 3 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100455 + MKRHS : 100980 + SIGMA : 104130 + DIADNS: 504 + PRPCTL: 105222 + Available workspace: 262142378 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009286 0.000000 0.000000 -0.009167 0.000000 0.000000 -0.018452 0.000196 + 2 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000005 + 3 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000000 + 4 0.000000 0.000000 -0.009290 0.000000 0.000000 -0.009174 0.000000 0.000000 -0.018464 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2097.0128389302 + E2 (Non-variational): -0.0184641897 + E2 (Variational): -0.0184641897 + Total energy: -2097.0313031199 + Residual norm: 0.0000000001 + Reference weight: 0.99248 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0184641897 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0006 Se2.012 1.88619503 0.05123030 -0.02684203 -0.00137512 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9692 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9965 + 4pz 0.5951 + 4py 0.4208 + 5s 0.0032 + 4d2+ 0.0006 + 4d1+ 0.0007 + 4d0 0.0006 + 4d1- 0.0005 + 4d2- 0.0006 + 5px 0.0028 + 5pz 0.0053 + 5py 0.0040 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009416 0.000000 0.000000 -0.009195 0.000000 0.000000 -0.018611 0.000211 + 2 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018623 0.000006 + 3 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018624 0.000000 + 4 0.000000 0.000000 -0.009421 0.000000 0.000000 -0.009202 0.000000 0.000000 -0.018624 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9998387109 + E2 (Non-variational): -0.0186236478 + E2 (Variational): -0.0186236478 + Total energy: -2097.0184623587 + Residual norm: 0.0000000001 + Reference weight: 0.99243 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0186236478 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0005 Se2.011 1.85047900 -0.05252426 0.02803212 -0.00147237 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9678 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0262 + 4pz 0.9935 + 4py 0.9946 + 5s 0.0032 + 4d2+ 0.0005 + 4d1+ 0.0005 + 4d0 0.0007 + 4d1- 0.0008 + 4d2- 0.0005 + 5px 0.0009 + 5pz 0.0059 + 5py 0.0048 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009816 0.000000 0.000000 -0.009304 0.000000 0.000000 -0.019120 0.000258 + 2 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000008 + 3 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000000 + 4 0.000000 0.000000 -0.009822 0.000000 0.000000 -0.009312 0.000000 0.000000 -0.019134 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9611220813 + E2 (Non-variational): -0.0191342937 + E2 (Variational): -0.0191342937 + Total energy: -2096.9802563750 + Residual norm: 0.0000000002 + Reference weight: 0.99223 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0191342937 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0004 Se2.010 1.74949003 -0.05596881 0.03152871 -0.00176462 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9628 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9962 + 4pz 0.4271 + 4py 0.6012 + 5s 0.0034 + 4d2+ 0.0007 + 4d1+ 0.0007 + 4d0 0.0006 + 4d1- 0.0007 + 4d2- 0.0007 + 5px 0.0031 + 5pz 0.0013 + 5py 0.0016 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -2097.03130312 + CASPT2 Root 2 Total energy: -2097.01846236 + CASPT2 Root 3 Total energy: -2096.98025638 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.00 0.00 + CASPT2 equations 0.02 0.03 + Properties 0.03 0.06 + Gradient/MS coupling 0.00 0.00 + Total time 0.05 0.09 + +******************************************************************************** + MULTI-STATE CASPT2 SECTION +-------------------------------------------------------------------------------- + + Output diagonal energies have been shifted. Add -2097.00000000000 + + Effective Hamiltonian matrix (Symmetric): + + 1 2 3 + 1 -0.03130312 + 2 0.00000000 -0.01846236 + 3 0.00000000 0.00000000 0.01974362 + + Total MS-CASPT2 energies: + MS-CASPT2 Root 1 Total energy: -2097.03130312 + MS-CASPT2 Root 2 Total energy: -2097.01846236 + MS-CASPT2 Root 3 Total energy: -2096.98025638 + + Eigenvectors: + -1.00000000 0.00000000 0.00000000 + 0.00000000 -1.00000000 0.00000000 + 0.00000000 0.00000000 -1.00000000 + + THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR + COMBINATIONS, GIVEN BY THE EIGENVECTORS. + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:2: 1/ 1) 2 uu0 -0.993797 0.987633 + 6 ( 4:2: 2/ 1) 0 uu2 0.111208 0.012367 + + + The CI coefficients for the MIXED state nr. 2 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 2 ( 1:2: 2/ 1) 2 u0u 0.993470 0.986983 + 5 ( 4:2: 1/ 1) 0 u2u 0.114093 0.013017 + + + The CI coefficients for the MIXED state nr. 3 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 3 ( 2:1: 1/ 1) 2 0uu -0.992308 0.984675 + 4 ( 2:1: 1/ 2) 0 2uu 0.123795 0.015325 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 6 2639577 + LCI REAL 34 6 2640688 + LCI REAL 49 6 2640706 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:39:01 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: rasscf at Fri Oct 7 14:39:02 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:39:02 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:54 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 GE 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 29.173908 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 12 + Number of root(s) required 6 + Root chosen for geometry opt. 6 + CI roots used 1 2 3 4 5 6 + weights 0.167 0.167 0.167 0.167 0.167 0.167 + highest root included in the CI 6 + max. size of the explicit Hamiltonian 12 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-05 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Orbitals from runfile: rasscf orbitals + The MO-coefficients are taken from rasscf orbitals on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + Total energies have been shifted by -2000.00 au + 1 1 4 0 -96.94489150 0.00E+00 0.10E-01* 9 12 2 0.52E-02* 0.00 0.00 SX NO 0.00 + 2 1 3 0 -96.94502390 -0.13E-03* 0.91E-03* 5 12 1 -0.20E-02* 0.00 0.00 SX NO 0.00 + 3 1 3 0 -96.94502631 -0.24E-05* -0.36E-03* 5 12 1 0.14E-02* 0.00 0.00 SX NO 0.00 + 4 1 3 0 -96.94502685 -0.54E-06* 0.16E-03* 6 13 1 0.98E-03* 0.00 0.00 SX NO 0.00 + 5 1 3 0 -96.94502708 -0.23E-06* 0.66E-04* 5 12 1 0.69E-03* 0.00 0.59 LS YES 0.00 + 6 1 3 0 -96.94502731 -0.23E-06* 0.22E-04* 9 10 1 0.37E-04* 0.00 1.00 QN YES 0.00 + 7 1 3 0 -96.94502731 -0.13E-08* 0.68E-05* 9 10 1 0.89E-05* 0.00 1.31 QN YES 0.00 + 8 1 2 0 -96.94502731 -0.78E-10 0.48E-07 6 12 2 0.60E-07 0.00 1.00 QN YES 0.00 + Convergence after 8 iterations + 9 1 2 0 -96.94502731 -0.45E-12 0.48E-07 4 11 1 0.12E-07 0.00 1.00 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -2097.003292 + conf/sym 1 222 Coeff Weight + 1 2 200 0.97792 0.95634 + 4 2 020 -0.12812 0.01641 + 6 2 002 -0.09474 0.00898 + 7 0 220 -0.09301 0.00865 + 9 0 202 -0.09445 0.00892 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -2096.972885 + conf/sym 1 222 Coeff Weight + 2 2 ud0 -0.99394 0.98792 + 11 0 ud2 0.10989 0.01208 + + printout of CI-coefficients larger than 0.05 for root 3 + energy= -2096.959739 + conf/sym 1 222 Coeff Weight + 3 2 u0d 0.99362 0.98728 + 10 0 u2d 0.11277 0.01272 + + printout of CI-coefficients larger than 0.05 for root 4 + energy= -2096.925801 + conf/sym 1 222 Coeff Weight + 1 2 200 0.07566 0.00572 + 4 2 020 0.90846 0.82530 + 6 2 002 -0.38748 0.15014 + 7 0 220 -0.11876 0.01410 + 12 0 022 -0.05504 0.00303 + + printout of CI-coefficients larger than 0.05 for root 5 + energy= -2096.920335 + conf/sym 1 222 Coeff Weight + 5 2 0ud -0.99247 0.98499 + 8 0 2ud 0.12251 0.01501 + + printout of CI-coefficients larger than 0.05 for root 6 + energy= -2096.888113 + conf/sym 1 222 Coeff Weight + 1 2 200 0.12223 0.01494 + 4 2 020 0.36483 0.13310 + 6 2 002 0.90278 0.81502 + 7 0 220 -0.05416 0.00293 + 9 0 202 -0.12069 0.01457 + 12 0 022 -0.13943 0.01944 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.963451 + sym 2: 1.947817 0.051534 0.037198 + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.975850 + sym 2: 1.000000 1.000000 0.024150 + + Natural orbitals and occupation numbers for root 3 + sym 1: 1.974565 + sym 2: 1.000000 0.025435 1.000000 + + Natural orbitals and occupation numbers for root 4 + sym 1: 1.962330 + sym 2: 0.043059 1.684863 0.309748 + + Natural orbitals and occupation numbers for root 5 + sym 1: 1.969981 + sym 2: 0.030019 1.000000 1.000000 + + Natural orbitals and occupation numbers for root 6 + sym 1: 1.926117 + sym 2: 0.064879 0.310957 1.698047 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 28 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 14 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 0 0 + Inactive orbitals 8 6 + Active orbitals 1 3 + RAS1 orbitals 0 0 + RAS2 orbitals 1 3 + RAS3 orbitals 0 0 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 12 + Number of determinants 12 + Number of root(s) required 6 + CI roots used 1 2 3 4 5 6 + weights 0.167 0.167 0.167 0.167 0.167 0.167 + highest root included in the CI 6 + Root passed to geometry opt. 6 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -2096.94502731 + RASSCF energy for state 6 -2096.88811274 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.614E-07 + Max non-diagonal density matrix element 0.482E-07 + Maximum BLB matrix element 0.121E-07 + (orbital pair 4, 11 in symmetry 1) + Norm of electronic gradient 0.346E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -2097.00329161 + RASSCF root number 2 Total energy = -2096.97288465 + RASSCF root number 3 Total energy = -2096.95973890 + RASSCF root number 4 Total energy = -2096.92580089 + RASSCF root number 5 Total energy = -2096.92033508 + RASSCF root number 6 Total energy = -2096.88811274 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -411.6940 -54.3387 -8.3124 -2.5104 -2.5100 -2.5093 -2.5076 -2.5075 0.0000 -0.5666 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9620 0.0000 + + 1 GE 1s -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 2 GE 2s 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0001 + 3 GE 3s 0.0000 -0.0027 -0.9996 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0282 -0.0025 + 4 GE 4s -0.0001 -0.0004 0.0282 -0.0015 0.0000 0.0000 0.0000 0.0006 -0.9994 0.0183 + 5 GE 5s 0.0000 -0.0001 0.0030 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0182 -0.9998 + 6 GE 3d2- 0.0000 0.0000 0.0000 0.0000 0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 + 7 GE 4d2- 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0003 0.0000 0.0000 0.0000 + 8 GE 3d1- 0.0000 0.0000 -0.0004 -0.7844 0.0000 0.1803 0.0000 0.5934 0.0015 -0.0004 + 9 GE 4d1- 0.0000 0.0000 -0.0001 -0.0006 0.0000 0.0001 0.0000 -0.0002 -0.0057 -0.0044 + 10 GE 3d0 0.0000 0.0000 -0.0001 -0.4262 0.0000 -0.8518 0.0000 -0.3045 0.0004 -0.0001 + 11 GE 4d0 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0001 -0.0017 -0.0013 + 12 GE 3d1+ 0.0000 0.0000 0.0000 0.0000 0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 + 13 GE 4d1+ 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0003 0.0000 0.0000 0.0000 + 14 GE 3d2+ 0.0000 0.0000 0.0001 0.4506 0.0000 -0.4918 0.0000 0.7451 -0.0002 0.0001 + 15 GE 4d2+ 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0003 0.0009 0.0007 + + + + Molecular orbitals for symmetry species 2: au + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -47.4358 -47.4356 -47.4355 -6.1197 -6.1179 -6.1172 0.0000 0.0000 0.0000 -0.3150 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.6810 0.6788 0.6782 0.0000 + + 1 GE 2px 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0029 0.0000 0.0000 + 3 GE 4px 0.0000 -0.0001 0.0000 0.0000 0.0029 0.0000 0.0000 -0.9994 0.0000 0.0000 + 4 GE 5px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0350 0.0000 0.0000 + 5 GE 2py -0.6402 0.0000 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 GE 3py 0.0000 0.0000 0.0000 -0.6402 0.0000 0.7682 -0.0020 0.0000 -0.0021 0.0002 + 7 GE 4py 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0021 0.6381 0.0000 0.7681 -0.0517 + 8 GE 5py 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0517 0.0000 0.0148 0.6381 + 9 GE 2pz -0.7682 0.0000 -0.6402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 GE 3pz 0.0000 0.0000 0.0000 -0.7682 0.0000 -0.6402 -0.0024 0.0000 0.0018 0.0003 + 11 GE 4pz 0.0000 0.0000 0.0000 -0.0024 0.0000 -0.0018 0.7657 0.0000 -0.6401 -0.0620 + 12 GE 5pz 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0620 0.0000 -0.0123 0.7657 + + + Orbital 11 12 + Energy -0.2635 -0.2445 + Occ. No. 0.0000 0.0000 + + 1 GE 2px 0.0000 0.0000 + 2 GE 3px 0.0000 0.0000 + 3 GE 4px 0.0350 0.0000 + 4 GE 5px -0.9994 0.0000 + 5 GE 2py 0.0000 0.0000 + 6 GE 3py 0.0000 0.0001 + 7 GE 4py 0.0000 0.0148 + 8 GE 5py 0.0000 -0.7681 + 9 GE 2pz 0.0000 0.0000 + 10 GE 3pz 0.0000 -0.0001 + 11 GE 4pz 0.0000 -0.0123 + 12 GE 5pz 0.0000 0.6401 + + Von Neumann Entropy (Root 1) = 0.30620 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9628 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0515 + 4pz 1.1573 + 4py 0.8150 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0001 + 5pz 0.0075 + 5py 0.0052 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + + Von Neumann Entropy (Root 2) = 1.09426 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9751 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9988 + 4pz 0.5962 + 4py 0.4214 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0012 + 5pz 0.0038 + 5py 0.0027 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 2 + + Von Neumann Entropy (Root 3) = 1.09831 + + + Mulliken population Analysis for root number: 3 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9739 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0254 + 4pz 0.9960 + 4py 0.9971 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0000 + 5pz 0.0040 + 5py 0.0029 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 3 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 3 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 3 + + Von Neumann Entropy (Root 4) = 0.77127 + + + Mulliken population Analysis for root number: 4 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9616 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 1.6828 + 4pz 0.1522 + 4py 0.2003 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0021 + 5pz 0.0002 + 5py 0.0002 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 4 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 4 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 4 + + Von Neumann Entropy (Root 5) = 1.11242 + + + Mulliken population Analysis for root number: 5 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9693 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9988 + 4pz 0.4273 + 4py 0.6022 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0012 + 5pz 0.0003 + 5py 0.0003 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 5 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 5 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 5 + + Von Neumann Entropy (Root 6) = 0.83072 + + + Mulliken population Analysis for root number: 6 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 1.9999 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9255 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.3106 + 4pz 0.7337 + 4py 1.0282 + 5s 0.0007 + 4d2+ 0.0000 + 4d1+ 0.0000 + 4d0 0.0000 + 4d1- 0.0001 + 4d2- 0.0000 + 5px 0.0004 + 5pz 0.0005 + 5py 0.0005 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 6 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + LoProp population Analysis for root number: 6 + ----------------------------------------------- + + + LoProp Charges per center + + + GE + Nuclear 32.0000 + Electronic -32.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 6 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Natural orbitals for root 3 are written to the RASORB.3 file + Natural orbitals for root 4 are written to the RASORB.4 file + Natural orbitals for root 5 are written to the RASORB.5 file + Natural orbitals for root 6 are written to the RASORB.6 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + Spin density orbitals for root 3 are written to the SPDORB.3 file + Spin density orbitals for root 4 are written to the SPDORB.4 file + Spin density orbitals for root 5 are written to the SPDORB.5 file + Spin density orbitals for root 6 are written to the SPDORB.6 file + +--- Stop Module: rasscf at Fri Oct 7 14:39:03 2016 /rc=0 --- +*** Obsolete! use >>RM (or RM FORCE) command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: caspt2 at Fri Oct 7 14:39:05 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:39:05 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 4 + Number of secondary orbitals 9 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 12 + Number of root(s) available 6 + Root passed to geometry opt. 6 + A file JOBMIX will be created. + This is a MULTISTATE CASSCF reference + Number of CI roots used 6 + These are: 1 2 3 4 5 6 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + ag au + Frozen orbitals 8 6 + Inactive orbitals 0 0 + Active orbitals 1 3 + Secondary orbitals 6 3 + Deleted orbitals 0 0 + Number of basis functions 15 12 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100560 + MKRHS : 100980 + SIGMA : 104130 + DIADNS: 504 + PRPCTL: 105222 + Available workspace: 262142148 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 438 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.008363 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018716 0.000085 + 2 0.000000 0.000000 -0.008366 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018719 0.000002 + 3 0.000000 0.000000 -0.008366 0.000000 0.000000 -0.010353 0.000000 0.000000 -0.018719 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2097.0032916086 + E2 (Non-variational): -0.0187188401 + E2 (Variational): -0.0187188401 + Total energy: -2097.0220104488 + Residual norm: 0.0000000007 + Reference weight: 0.99208 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0187188401 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0004 Se1.012 3.13196104 0.08275618 -0.02626677 -0.00217374 +ATVX 1 Mu1.0005 Se1.013 3.15256112 0.08095943 -0.02553285 -0.00206712 +ATVX 2 Mu2.0004 Se2.011 1.85231371 -0.05382733 0.02865326 -0.00154233 +ATVX 2 Mu2.0005 Se2.012 1.88710016 0.05282055 -0.02762219 -0.00145902 +BVATP 1 Mu1.0001 Se2.010 Se2.010 1.68942078 -0.05117235 0.03023324 -0.00154711 +BVATP 2 Mu2.0001 Se2.010 Se1.010 1.72667055 0.05247205 -0.03042107 -0.00159626 +BVATM 2 Mu2.0001 Se2.010 Se1.010 1.72667055 -0.04983854 0.02891924 -0.00144129 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9570 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0517 + 4pz 1.1526 + 4py 0.8118 + 5s 0.0033 + 4d2+ 0.0004 + 4d1+ 0.0007 + 4d0 0.0009 + 4d1- 0.0004 + 4d2- 0.0005 + 5px 0.0009 + 5pz 0.0116 + 5py 0.0084 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 2 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.010040 0.000000 0.000000 -0.009872 0.000000 0.000000 -0.019912 0.000148 + 2 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000004 + 3 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000000 + 4 0.000000 0.000000 -0.010044 0.000000 0.000000 -0.009877 0.000000 0.000000 -0.019921 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9728846535 + E2 (Non-variational): -0.0199213368 + E2 (Variational): -0.0199213368 + Total energy: -2096.9928059903 + Residual norm: 0.0000000000 + Reference weight: 0.99177 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0199213368 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0004 Se1.011 2.91475395 0.08604910 -0.02936689 -0.00252699 +ATVX 1 Mu1.0004 Se1.015 2.92441813 -0.07800832 0.02654875 -0.00207102 +ATVX 2 Mu2.0006 Se2.012 1.88885791 0.05383309 -0.02819402 -0.00151777 +BVATP 1 Mu1.0001 Se2.011 Se2.010 1.72084190 -0.04782846 0.02762514 -0.00132127 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9693 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9957 + 4pz 0.5937 + 4py 0.4197 + 5s 0.0031 + 4d2+ 0.0011 + 4d1+ 0.0004 + 4d0 0.0008 + 4d1- 0.0006 + 4d2- 0.0005 + 5px 0.0037 + 5pz 0.0067 + 5py 0.0049 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 3 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.010220 0.000000 0.000000 -0.009903 0.000000 0.000000 -0.020123 0.000160 + 2 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000004 + 3 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000000 + 4 0.000000 0.000000 -0.010224 0.000000 0.000000 -0.009909 0.000000 0.000000 -0.020133 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9597389012 + E2 (Non-variational): -0.0201327237 + E2 (Variational): -0.0201327237 + Total energy: -2096.9798716249 + Residual norm: 0.0000000001 + Reference weight: 0.99166 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0201327237 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0003 Se1.015 2.92705098 -0.09514745 0.03235163 -0.00307817 +ATVX 2 Mu2.0005 Se2.011 1.85318458 0.05499745 -0.02933497 -0.00161335 +BVATP 1 Mu1.0001 Se2.012 Se2.010 1.72706075 -0.04790736 0.02755477 -0.00132008 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9679 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.0257 + 4pz 0.9919 + 4py 0.9934 + 5s 0.0031 + 4d2+ 0.0002 + 4d1+ 0.0005 + 4d0 0.0003 + 4d1- 0.0018 + 4d2- 0.0005 + 5px 0.0009 + 5pz 0.0076 + 5py 0.0061 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 4 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 4 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 438 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.009645 0.000000 0.000000 -0.010579 0.000000 0.000000 -0.020224 0.000155 + 2 0.000000 0.000000 -0.009650 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000005 + 3 0.000000 0.000000 -0.009651 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000000 + 4 0.000000 0.000000 -0.009651 0.000000 0.000000 -0.010581 0.000000 0.000000 -0.020232 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9258008914 + E2 (Non-variational): -0.0202316855 + E2 (Variational): -0.0202316855 + Total energy: -2096.9460325769 + Residual norm: 0.0000000002 + Reference weight: 0.99139 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0202316855 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0005 Se1.014 3.01872346 0.10191508 -0.03357852 -0.00342216 +ATVX 2 Mu2.0004 Se2.010 1.71825834 0.05590651 -0.03201769 -0.00179000 +ATVX 2 Mu2.0005 Se2.012 1.81368022 0.04712621 -0.02559905 -0.00120639 +BVATP 1 Mu1.0001 Se2.011 Se2.011 1.66322369 -0.04840536 0.02893503 -0.00140061 +BVATP 2 Mu2.0001 Se2.011 Se1.010 1.69701622 -0.05108926 0.03009569 -0.00153757 +BVATM 2 Mu2.0001 Se2.011 Se1.010 1.69701622 0.04496111 -0.02647748 -0.00119046 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9551 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 1.6762 + 4pz 0.1523 + 4py 0.2001 + 5s 0.0036 + 4d2+ 0.0004 + 4d1+ 0.0012 + 4d0 0.0003 + 4d1- 0.0002 + 4d2- 0.0013 + 5px 0.0071 + 5pz 0.0011 + 5py 0.0012 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 5 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 5 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 303 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.010579 0.000000 0.000000 -0.010040 0.000000 0.000000 -0.020619 0.000198 + 2 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000006 + 3 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000000 + 4 0.000000 0.000000 -0.010584 0.000000 0.000000 -0.010046 0.000000 0.000000 -0.020631 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.9203350777 + E2 (Non-variational): -0.0206308081 + E2 (Variational): -0.0206308081 + Total energy: -2096.9409658858 + Residual norm: 0.0000000001 + Reference weight: 0.99150 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0206308081 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0004 Se1.015 2.93360712 -0.11993111 0.04067685 -0.00487842 +ATVX 2 Mu2.0004 Se2.010 1.75229585 0.05806370 -0.03267253 -0.00189709 +BVATP 1 Mu1.0001 Se2.012 Se2.011 1.73953460 0.04854613 -0.02765241 -0.00134242 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 2.0000 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9630 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.9951 + 4pz 0.4265 + 4py 0.6006 + 5s 0.0033 + 4d2+ 0.0013 + 4d1+ 0.0005 + 4d0 0.0007 + 4d1- 0.0007 + 4d2- 0.0004 + 5px 0.0043 + 5pz 0.0016 + 5py 0.0021 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 +******************************************************************************** + Multistate initialization phase begins for group 6 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 6 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 627 + After reduction: 438 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.006357 0.000000 0.000000 -0.012474 0.000000 0.000000 -0.018831 0.000207 + 2 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000006 + 3 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000000 + 4 0.000000 0.000000 -0.006363 0.000000 0.000000 -0.012477 0.000000 0.000000 -0.018840 0.000000 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -2096.8881127390 + E2 (Non-variational): -0.0188404896 + E2 (Variational): -0.0188404896 + Total energy: -2096.9069532286 + Residual norm: 0.0000000004 + Reference weight: 0.99113 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0188404896 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0004 Se2.010 1.70478761 -0.05486613 0.03166348 -0.00173725 +ATVX 2 Mu2.0005 Se2.011 1.76041803 0.05032619 -0.02824843 -0.00142164 +BVATP 1 Mu1.0001 Se2.012 Se2.012 1.67130770 0.05459689 -0.03243472 -0.00177083 +BVATP 2 Mu2.0001 Se2.012 Se1.010 1.69309364 -0.05140905 0.03031951 -0.00155870 +BVATM 2 Mu2.0001 Se2.012 Se1.010 1.69309364 0.04422098 -0.02604144 -0.00115158 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + GE + 1s 2.0000 + 2s 2.0000 + 2px 2.0000 + 2pz 2.0000 + 2py 2.0000 + 3s 1.9999 + 3px 2.0000 + 3pz 2.0000 + 3py 2.0000 + 4s 1.9183 + 3d2+ 2.0000 + 3d1+ 2.0000 + 3d0 2.0000 + 3d1- 2.0000 + 3d2- 2.0000 + 4px 0.3096 + 4pz 0.7313 + 4py 1.0244 + 5s 0.0046 + 4d2+ 0.0005 + 4d1+ 0.0004 + 4d0 0.0007 + 4d1- 0.0005 + 4d2- 0.0005 + 5px 0.0022 + 5pz 0.0032 + 5py 0.0040 + Total 32.0000 + + N-E 0.0000 + + Total electronic charge= 32.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -2097.02201045 + CASPT2 Root 2 Total energy: -2096.99280599 + CASPT2 Root 3 Total energy: -2096.97987162 + CASPT2 Root 4 Total energy: -2096.94603258 + CASPT2 Root 5 Total energy: -2096.94096589 + CASPT2 Root 6 Total energy: -2096.90695323 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.00 0.01 + CASPT2 equations 0.01 0.03 + Properties 0.03 0.05 + Gradient/MS coupling 0.00 0.01 + Total time 0.04 0.10 + +******************************************************************************** + MULTI-STATE CASPT2 SECTION +-------------------------------------------------------------------------------- + + Output diagonal energies have been shifted. Add -2097.00000000000 + + Effective Hamiltonian matrix (Symmetric): + + 1 2 3 4 5 + 1 -0.02201045 + 2 0.00000000 0.00719401 + 3 0.00000000 0.00000000 0.02012838 + 4 0.00060434 0.00000000 0.00000000 0.05396742 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.05903411 + 6 0.00121679 0.00000000 0.00000000 0.00108398 0.00000000 + + 6 + 6 0.09304677 + + Total MS-CASPT2 energies: + MS-CASPT2 Root 1 Total energy: -2097.02202794 + MS-CASPT2 Root 2 Total energy: -2096.99280599 + MS-CASPT2 Root 3 Total energy: -2096.97987162 + MS-CASPT2 Root 4 Total energy: -2096.94605834 + MS-CASPT2 Root 5 Total energy: -2096.94096589 + MS-CASPT2 Root 6 Total energy: -2096.90690997 + + Eigenvectors: + 0.99991444 0.00000000 0.00000000 -0.00750590 0.00000000 + 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + -0.00780189 0.00000000 0.00000000 -0.99958138 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 -1.00000000 + -0.01049950 0.00000000 0.00000000 0.02794165 0.00000000 + 0.01071310 + 0.00000000 + 0.00000000 + 0.02786045 + 0.00000000 + 0.99955441 + + THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR + COMBINATIONS, GIVEN BY THE EIGENVECTORS. + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 200 0.975967 0.952512 + 4 ( 3:1: 1/ 1) 2 020 -0.139023 0.019327 + 6 ( 3:1: 3/ 1) 2 002 -0.101186 0.010239 + 7 ( 3:1: 1/ 2) 0 220 -0.091506 0.008373 + 9 ( 3:1: 3/ 2) 0 202 -0.093498 0.008742 + + + The CI coefficients for the MIXED state nr. 2 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 2 ( 2:2: 1/ 1) 2 ud0 -0.993944 0.987925 + 11 ( 5:2: 2/ 1) 0 ud2 0.109887 0.012075 + + + The CI coefficients for the MIXED state nr. 3 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 3 ( 2:2: 2/ 1) 2 u0d 0.993621 0.987283 + 10 ( 5:2: 1/ 1) 0 u2d 0.112771 0.012717 + + + The CI coefficients for the MIXED state nr. 4 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 200 -0.079551 0.006328 + 4 ( 3:1: 1/ 1) 2 020 -0.896923 0.804471 + 6 ( 3:1: 3/ 1) 2 002 0.413257 0.170781 + 7 ( 3:1: 1/ 2) 0 220 0.117896 0.013900 + 12 ( 6:1: 1/ 1) 0 022 0.050925 0.002593 + + + The CI coefficients for the MIXED state nr. 5 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 5 ( 3:1: 2/ 1) 2 0ud 0.992467 0.984990 + 8 ( 3:1: 2/ 2) 0 2ud -0.122514 0.015010 + + + The CI coefficients for the MIXED state nr. 6 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 200 0.134756 0.018159 + 4 ( 3:1: 1/ 1) 2 020 0.388608 0.151016 + 6 ( 3:1: 3/ 1) 2 002 0.890570 0.793114 + 7 ( 3:1: 1/ 2) 0 220 -0.058445 0.003416 + 9 ( 3:1: 3/ 2) 0 202 -0.120502 0.014521 + 12 ( 6:1: 1/ 1) 0 022 -0.140619 0.019774 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 12 2639623 + LCI REAL 40 12 2639647 + LCI REAL 31 12 2640918 + LCI REAL 33 12 2640942 + LCI REAL 49 12 2640966 + LCI REAL 35 12 2640990 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:39:06 2016 /rc=0 --- +*** Obsolete! use >>LINK or >>LINK FORCE command +*** Obsolete! use >>LINK or >>LINK FORCE command +*** +--- Start Module: rassi at Fri Oct 7 14:39:09 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSI with 2000 MB of memory + at 14:39:09 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ******************************************************************************** + * * + * General data section * + * * + ******************************************************************************** + + Specific data for JOBIPH file JOB001 + ------------------------------------- + + Header from SEWARD: + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:54 2016 + + CASSCF title (first line only): + Ge + + STATE IRREP: 1 + SPIN MULTIPLICITY: 3 + ACTIVE ELECTRONS: 4 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 6 + Specific data for JOBIPH file JOB002 + ------------------------------------- + + Header from SEWARD: + Ge + Integrals generated by seward 4.2.0 , Fri Oct 7 14:38:54 2016 + + CASSCF title (first line only): + Ge + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 4 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 12 + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Requested integrals are missing. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Property name, and component:MLTPL 1 1 + This record cannot be found. Some of the requested + properties cannot be computed. Suggested fix: Try + recomputing one-electron integrals with keyword + 'OneOnly', and additional keywords for the + properties needed. + Also missing:MLTPL 1 2 + Also missing:MLTPL 1 3 + Also missing:MLTPL 1 1 + Also missing:MLTPL 1 2 + Also missing:MLTPL 1 3 + Also missing:ANGMOM 1 + Also missing:ANGMOM 2 + Also missing:ANGMOM 3 + + The following data are common to all the states: + ------------------------------------------------ + + NR of irreps: 2 + + Total No./Irrep + Irrep 1 2 + ag au + + INACTIVE 14 8 6 + ACTIVE 4 1 3 + SECONDARY 9 6 3 + BASIS 27 15 12 + ( NOTE: Frozen counts as inactive, deleted as secondary.) + THIS IS A CASSCF WAVE FUNCTION. + THE CI EXPANSION TYPE IS:GENERAL + THE ACTIVE SPACE IS SUBDIVIDED INTO: + RAS1 0 0 0 + RAS2 4 1 3 + RAS3 0 0 0 + + MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR + S, UNLESS ZERO BY SYMMETRY. + (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper + ator) + AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP) + The Hamiltonian is initialized as diagonal with energies from JOBIPH files. + + EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED + + Nr of states: 9 + + State: 1 2 3 4 5 6 7 8 9 + JobIph: 1 1 1 2 2 2 2 2 2 + Root nr: 1 2 3 1 2 3 4 5 6 + + HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: + (Assumed diagonal using JOBIPH energies) + + Diagonal, with energies + -2097.03130312 -2097.01846236 -2096.98025638 -2097.02202794 -2096.99280599 + -2096.97987162 -2096.94605834 -2096.94096589 -2096.90690997 + + OVERLAP MATRIX FOR THE ORIGINAL STATES: + + Diagonal, with elements + 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 + 1.00000000 1.00000000 1.00000000 1.00000000 + + Total energies (spin-free): + RASSI State 1 Total energy: -2097.03130312 + RASSI State 2 Total energy: -2097.01846236 + RASSI State 3 Total energy: -2096.98025638 + RASSI State 4 Total energy: -2097.02202794 + RASSI State 5 Total energy: -2096.99280599 + RASSI State 6 Total energy: -2096.97987162 + RASSI State 7 Total energy: -2096.94605834 + RASSI State 8 Total energy: -2096.94096589 + RASSI State 9 Total energy: -2096.90690997 + + + + **************************************************************************************************** + * * + * Spin-free section * + * * + **************************************************************************************************** + + + + SPIN-FREE ENERGIES: + (Shifted by EVAC (a.u.) = -2000.0) + + SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -97.03130312 0.000000 0.000 + 2 -97.01846236 0.349415 2818.221 + 3 -96.98025638 1.389053 11203.466 + 4 -97.02202794 0.252390 2035.666 + 5 -96.99280599 1.047560 8449.143 + 6 -96.97987162 1.399522 11287.908 + 7 -96.94605834 2.319629 18709.067 + 8 -96.94096589 2.458201 19826.731 + 9 -96.90690997 3.384910 27301.140 + + + + **************************************************************************************************** + * * + * Spin-orbit section * + * * + **************************************************************************************************** + + + Complex SO-Hamiltonian matrix elements over + spin components of spin-free eigenstates (SFS): + (In cm-1. Print threshold:290.000 cm-1) + ---------------------------------------------------------------------- + + I1 S1 MS1 I2 S2 MS2 Real part Imag part Absolute + 4 1.0 -1.0 1 1.0 -1.0 0.000 -328.337 328.337 + 6 1.0 1.0 3 1.0 1.0 0.000 328.337 328.337 + 10 0.0 0.0 4 1.0 -1.0 0.000 -341.861 341.861 + 10 0.0 0.0 6 1.0 1.0 0.000 341.861 341.861 + 11 0.0 0.0 5 1.0 0.0 0.000 322.183 322.183 + 12 0.0 0.0 2 1.0 0.0 0.000 -321.928 321.928 + 13 0.0 0.0 2 1.0 0.0 0.000 331.150 331.150 + 15 0.0 0.0 4 1.0 -1.0 0.000 -404.640 404.640 + 15 0.0 0.0 6 1.0 1.0 0.000 404.640 404.640 + 15 0.0 0.0 7 1.0 -1.0 355.462 0.000 355.462 + 15 0.0 0.0 8 1.0 0.0 0.000 603.240 603.240 + 15 0.0 0.0 9 1.0 1.0 355.462 0.000 355.462 + ---------------------------------------------------------------------- + + Total energies including SO-coupling: + SO-RASSI State 1 Total energy: -2097.03229634 + SO-RASSI State 2 Total energy: -2097.03161547 + SO-RASSI State 3 Total energy: -2097.03142989 + SO-RASSI State 4 Total energy: -2097.02231224 + SO-RASSI State 5 Total energy: -2097.01866799 + SO-RASSI State 6 Total energy: -2097.01822025 + SO-RASSI State 7 Total energy: -2097.01748861 + SO-RASSI State 8 Total energy: -2096.99293215 + SO-RASSI State 9 Total energy: -2096.98174805 + SO-RASSI State 10 Total energy: -2096.98032098 + SO-RASSI State 11 Total energy: -2096.97992459 + SO-RASSI State 12 Total energy: -2096.97825318 + SO-RASSI State 13 Total energy: -2096.94593275 + SO-RASSI State 14 Total energy: -2096.94089564 + SO-RASSI State 15 Total energy: -2096.90666719 + + + Eigenvalues of complex Hamiltonian: + ----------------------------------- + + (Shifted by EVAC (a.u.) = -2000.0) + + Relative EVac(au) Rel lowest level(eV) D:o, cm**(-1) J-value + + 1 -97.03229634 0.000000 0.000 1.0 + 2 -97.03161547 0.018527 149.434 1.0 + 3 -97.03142989 0.023577 190.163 1.0 + 4 -97.02231224 0.271681 2191.256 0.3 + 5 -97.01866799 0.370846 2991.078 1.0 + 6 -97.01822025 0.383030 3089.345 1.0 + 7 -97.01748861 0.402939 3249.922 0.9 + 8 -96.99293215 1.071154 8639.441 0.0 + 9 -96.98174805 1.375489 11094.067 0.7 + 10 -96.98032098 1.414321 11407.273 1.0 + 11 -96.97992459 1.425108 11494.271 1.0 + 12 -96.97825318 1.470589 11861.103 0.6 + 13 -96.94593275 2.350073 18954.617 0.0 + 14 -96.94089564 2.487140 20060.134 0.0 + 15 -96.90666719 3.418543 27572.412 0.0 + + + Weights of the five most important spin-orbit-free states for each spin-orbit s + tate. + + SO State Total energy (au) Spin-free states, spin, and weights + ------------------------------------------------------------------------------- + ------------------------ + 1 -97.032296 1 1.0 0.9154 4 0.0 0.0511 2 1.0 0.0312 3 1.0 0.0014 7 0.0 0.0006 + 2 -97.031615 1 1.0 0.9789 2 1.0 0.0209 8 0.0 0.0003 4 0.0 0.0000 3 1.0 0.0000 + 3 -97.031430 1 1.0 0.9976 6 0.0 0.0013 3 1.0 0.0011 2 1.0 0.0000 4 0.0 0.0000 + 4 -97.022312 4 0.0 0.7867 2 1.0 0.1362 1 1.0 0.0768 7 0.0 0.0002 3 1.0 0.0001 + 5 -97.018668 2 1.0 0.9933 5 0.0 0.0050 3 1.0 0.0017 4 0.0 0.0000 1 1.0 0.0000 + 6 -97.018220 2 1.0 0.9787 1 1.0 0.0207 8 0.0 0.0006 4 0.0 0.0000 3 1.0 0.0000 + 7 -97.017489 2 1.0 0.8298 4 0.0 0.1618 1 1.0 0.0056 3 1.0 0.0021 9 0.0 0.0005 + 8 -96.992932 5 0.0 0.9753 3 1.0 0.0205 2 1.0 0.0041 1 1.0 0.0000 4 0.0 0.0000 + 9 -96.981748 3 1.0 0.5565 6 0.0 0.4435 1 1.0 0.0000 2 1.0 0.0000 5 0.0 0.0000 + 10 -96.980321 3 1.0 0.9926 9 0.0 0.0021 2 1.0 0.0021 7 0.0 0.0014 1 1.0 0.0013 + 11 -96.979925 3 1.0 0.9778 5 0.0 0.0196 2 1.0 0.0026 8 0.0 0.0000 9 0.0 0.0000 + 12 -96.978253 6 0.0 0.5552 3 1.0 0.4424 1 1.0 0.0024 2 1.0 0.0000 8 0.0 0.0000 + 13 -96.945933 7 0.0 0.9976 3 1.0 0.0015 1 1.0 0.0007 2 1.0 0.0002 9 0.0 0.0000 + 14 -96.940896 8 0.0 0.9991 2 1.0 0.0005 1 1.0 0.0004 7 0.0 0.0000 3 1.0 0.0000 + 15 -96.906667 9 0.0 0.9971 3 1.0 0.0023 2 1.0 0.0005 1 1.0 0.0001 7 0.0 0.0000 + ------------------------------------------------------------------------------- + ------------------------ + + + **************************************************************************************************** + * * + * Special properties section * + * * + **************************************************************************************************** + + +Dipole Trans Strengths (SO states) +--- Stop Module: rassi at Fri Oct 7 14:39:09 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:39:11 2016 /rc=0 --- +--- Module auto spent 18 seconds diff --git a/test/examples/test049.input.out b/test/examples/test049.input.out new file mode 100644 index 0000000000000000000000000000000000000000..bd70bb3e19d849c6f3e386e4bcf747fc9a58924b --- /dev/null +++ b/test/examples/test049.input.out @@ -0,0 +1,2368 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test049.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test049.input.23967 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:39:11 2016 + +++ --------- Input file --------- + + >>export MOLCAS_NOCHECK=POTNUC + >>export MOLCAS_THR=2 + >>> SET MAXITER 200 <<< + >>> DO WHILE <<< + &SEWARD &END + Title + H2O geom optim, using the 6-31G** basis + Basis set + H.6-31G** + H1 1.430112 1.114392 0.000000 + H2 -1.430112 1.114392 0.000000 + End of basis + Basis set + O.6-31G** + O 0.000000 -0.007100 0.000000 + End of basis + &SCF &End + LumOrb + Occupation + 5 + &MBPT2 &End + &Slapaf &End + >>>> ENDDO <<<< + >>export MOLCAS_THR=1 + &Mckinley &End + Pert + Hess + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 14:39:11 2016 +--- Start Module: seward at Fri Oct 7 14:39:12 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:39:12 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + H2O geom optim, using the 6-31G** basis + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.6-31G**..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.6-31G**..... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.430112 1.114392 0.000000 0.756783 0.589711 0.000000 + 2 H2 -1.430112 1.114392 0.000000 -0.756783 0.589711 0.000000 + 3 O 0.000000 -0.007100 0.000000 0.000000 -0.003757 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.860224 0.000000 + 3 O 1.817406 1.817406 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.513565 0.000000 + 3 O 0.961730 0.961730 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 38.10 + 1 H1 2 H2 3 O 38.10 + 1 H1 3 O 2 H2 103.79 + + + Nuclear Potential Energy 9.15337944 au + + + Basis set specifications : + Symmetry species a + Basis functions 25 + +--- Stop Module: seward at Fri Oct 7 14:39:12 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:39:13 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:39:13 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + H2O geom optim, using the 6-31G** basis + Integrals generated by seward 4.2.0 , Fri Oct 7 14:39:12 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75678 0.58971 0.00000 + 2 H2 -0.75678 0.58971 0.00000 + 3 O 0.00000 -0.00376 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.153379 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 20 + Deleted orbitals 0 + Total number of orbitals 25 + Number of basis functions 25 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.86582617 -122.84535721 37.82615161 0.00E+00 0.22E+00* 0.14E+00* 0.35E+01 0.51E+02 NoneDa 0. + 2 -76.01742551 -122.82303716 37.65223221 -0.15E+00* 0.43E-01* 0.34E-01* 0.73E+00 0.67E+00 Damp 0. + 3 -76.02226428 -123.12162337 37.94597966 -0.48E-02* 0.14E-01* 0.34E-01* 0.10E+00 0.84E-01 QNRc2D 0. + 4 -76.02273999 -122.98905776 37.81293834 -0.48E-03* 0.47E-02* 0.43E-02* 0.30E-01 0.57E-01 QNRc2D 0. + 5 -76.02281375 -123.01581392 37.83962073 -0.74E-04* 0.86E-03* 0.41E-03* 0.68E-02 0.24E-02 QNRc2D 0. + 6 -76.02281551 -123.01893360 37.84273865 -0.18E-05* 0.25E-03* 0.10E-03 0.13E-02 0.35E-02 QNRc2D 0. + 7 -76.02281562 -123.01907757 37.84288252 -0.10E-06* 0.54E-04* 0.19E-04 0.17E-03 0.24E-03 QNRc2D 0. + 8 -76.02281562 -123.01901197 37.84281691 -0.47E-08* 0.81E-05 0.43E-05 0.23E-04 0.17E-04 QNRc2D 0. + 9 -76.02281562 -123.01901654 37.84282148 -0.14E-09 0.15E-05 0.79E-06 0.60E-05 0.21E-05 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0228156200 + One-electron energy -123.0190165384 + Two-electron energy 37.8428214818 + Nuclear repulsion energy 9.1533794365 + Kinetic energy (interpolated) 75.7940935932 + Virial theorem 1.0030176761 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000007888 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 + Energy -20.5618 -1.3386 -0.6997 -0.5694 -0.4971 0.2110 0.3035 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s 0.0001 -0.1436 0.2397 -0.1459 0.0000 -0.0551 0.0559 + 2 H1 *s -0.0003 -0.0136 0.1339 -0.0933 0.0000 -1.0408 1.4068 + 3 H1 *px 0.0003 0.0212 -0.0110 0.0151 0.0000 0.0038 -0.0146 + 4 H1 *py 0.0002 0.0135 -0.0188 -0.0056 0.0000 0.0017 -0.0082 + 5 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 + 6 H2 1s 0.0001 -0.1436 -0.2397 -0.1459 0.0000 -0.0551 -0.0559 + 7 H2 *s -0.0003 -0.0136 -0.1339 -0.0933 0.0000 -1.0408 -1.4068 + 8 H2 *px -0.0003 -0.0212 -0.0110 -0.0151 0.0000 -0.0038 -0.0146 + 9 H2 *py 0.0002 0.0135 0.0188 -0.0056 0.0000 0.0017 0.0082 + 10 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 + 11 O 1s 0.9947 0.2106 0.0000 -0.0734 0.0000 -0.1002 0.0000 + 12 O 2s 0.0211 -0.4735 0.0000 0.1636 0.0000 0.0556 0.0000 + 13 O *s 0.0042 -0.4239 0.0000 0.3379 0.0000 1.4108 0.0000 + 14 O 2px 0.0000 0.0000 0.5015 0.0000 0.0000 0.0000 -0.3316 + 15 O *px 0.0000 0.0000 0.2789 0.0000 0.0000 0.0000 -0.8523 + 16 O 2py 0.0015 -0.0840 0.0000 -0.5524 0.0000 0.2185 0.0000 + 17 O *py -0.0002 -0.0329 0.0000 -0.3887 0.0000 0.5164 0.0000 + 18 O 2pz 0.0000 0.0000 0.0000 0.0000 0.6389 0.0000 0.0000 + 19 O *pz 0.0000 0.0000 0.0000 0.0000 0.5004 0.0000 0.0000 + 20 O *200 -0.0022 -0.0037 0.0000 0.0002 0.0000 -0.0308 0.0000 + 21 O *110 0.0000 0.0000 0.0339 0.0000 0.0000 0.0000 -0.0365 + 22 O *101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 23 O *020 -0.0022 -0.0050 0.0000 -0.0216 0.0000 -0.0238 0.0000 + 24 O *011 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 + 25 O *002 -0.0023 -0.0008 0.0000 0.0056 0.0000 -0.0417 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.4849 0.4849 1.9954 + 2s 0.0000 0.0000 0.8990 + 2px 0.0000 0.0000 0.7960 + 2pz 0.0000 0.0000 1.1445 + 2py 0.0000 0.0000 0.9369 + *s 0.1367 0.1367 0.8964 + *px 0.0175 0.0175 0.4788 + *pz 0.0104 0.0104 0.8327 + *py 0.0135 0.0135 0.6605 + *200 0.0000 0.0000 0.0089 + *110 0.0000 0.0000 0.0145 + *101 0.0000 0.0000 0.0000 + *020 0.0000 0.0000 0.0032 + *011 0.0000 0.0000 0.0021 + *002 0.0000 0.0000 0.0051 + Total 0.6631 0.6631 8.6738 + + N-E 0.3369 0.3369 -0.6738 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.2005 Z= 0.0000 Total= 2.2005 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0627 0.0000 + XX= -4.1456 XY= 0.0000 XZ= 0.0000 YY= -5.7016 + YZ= 0.0000 ZZ= -7.1760 + In traceless form (Debye*Ang) + XX= 2.2932 XY= 0.0000 XZ= 0.0000 YY= -0.0408 + YZ= 0.0000 ZZ= -2.2524 +--- Stop Module: scf at Fri Oct 7 14:39:13 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:39:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MBPT2 with 2000 MB of memory + at 14:39:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75678 0.58971 0.00000 + 2 H2 -0.75678 0.58971 0.00000 + 3 O 0.00000 -0.00376 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.153379 + + + + Contents of RUNFILE file: + ------------------------- + + Symmetry species 1 + a + Number of basis functions 25 + Frozen occupied orbitals 1 + Active occupied orbitals 4 + Active external orbitals 20 + Deleted external orbitals 0 + + + Reference numbers of frozen occupied orbitals according to the original input sequence + symmetry species 1 1 + + + Energies of the active occupied orbitals + + symmetry species 1 -1.338628 -0.699691 -0.569410 -0.497128 + + + Energies of the active external orbitals + + symmetry species 1 0.211045 0.303504 0.999536 1.085091 1.132250 + 1.168752 1.294652 1.416445 1.804728 1.811907 + 1.922638 2.565374 2.576078 2.797253 2.970373 + 2.989969 3.367659 3.699705 3.922455 4.102455 + + + ******************************************************************************************************** + * Results * + ******************************************************************************************************** + + Conventional algorithm used... + Running gamma + + SCF energy = -76.0228156200 a.u. + Second-order correlation energy = -0.1969699956 a.u. + + Total energy = -76.2197856156 a.u. + Coefficient for the reference state = 0.0000000000 + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.1124 Z= 0.0000 Total= 2.1124 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0627 0.0000 + XX= -4.2931 XY= 0.0000 XZ= 0.0000 YY= -5.8159 + YZ= 0.0000 ZZ= -7.2559 + In traceless form (Debye*Ang) + XX= 2.2428 XY= 0.0000 XZ= 0.0000 YY= -0.0413 + YZ= 0.0000 ZZ= -2.2014 + + + + + + + Data processing and timing information: + + Section time(sec) + CPU Elapsed + + Input data processing 0.00 0.06 + Transformation of integrals 0.03 0.20 + MBPT2 calculations (BJAI) -0.03 -0.28 + Total MBPT2 calculations 0.00 -0.02 + + +--- Stop Module: mbpt2 at Fri Oct 7 14:39:15 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:15 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:16 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:39:17 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:39:17 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a + Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis Label Type Center Phase + 1 H1 x 1 1 + 2 H1 y 1 1 + 3 H1 z 1 1 + 4 H2 x 2 1 + 5 H2 y 2 1 + 6 H2 z 2 1 + 7 O x 3 1 + 8 O y 3 1 + 9 O z 3 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + + Wavefunction type: MBPT2 + + A total of 390003. entities were prescreened and 385165. were kept. +--- Stop Module: alaska at Fri Oct 7 14:39:18 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:18 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:39:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 200 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + -The origin of the hyper sphere is defined implicitly. + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 2 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.21978562 0.00000000 0.000569-0.000374 nrc002 -0.000624 nrc002 -76.21978574 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2495E-03 0.1200E-02 Yes + 0.4023E-03 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2889E-03 0.1800E-02 Yes + 0.3744E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 1.429937 1.114248 0.000000 + H2 -1.429937 1.114248 0.000000 + O 0.000000 -0.006811 0.000000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.756690 0.589634 0.000000 + H2 -0.756690 0.589634 0.000000 + O 0.000000 -0.003604 0.000000 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.859873 0.000000 + 3 O 1.817001 1.817001 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.513380 0.000000 + 3 O 0.961515 0.961515 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 38.10 + 1 H1 2 H2 3 O 38.10 + 1 H1 3 O 2 H2 103.81 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0003 + +--- Stop Module: slapaf at Fri Oct 7 14:39:18 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:39:19 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:39:19 2016 +*** +--- Start Module: seward at Fri Oct 7 14:39:19 2016 +--- Stop Module: seward at Fri Oct 7 14:39:20 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:39:21 2016 +--- Stop Module: scf at Fri Oct 7 14:39:21 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:39:22 2016 + Running gamma +--- Stop Module: mbpt2 at Fri Oct 7 14:39:23 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:23 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:24 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:39:25 2016 +--- Stop Module: alaska at Fri Oct 7 14:39:25 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:26 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.21978562 0.00000000 0.000569-0.000374 nrc002 -0.000624 nrc002 -76.21978574 RS-RFO None 0 + 2 -76.21978565 -0.00000003 0.000159-0.000105 nrc002 0.000493 nrc002 -76.21978566 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2082E-03 0.1200E-02 Yes + 0.1122E-03 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2901E-03 0.1800E-02 Yes + 0.1048E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 2 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + H1 1.429893 1.114393 0.000000 + H2 -1.429893 1.114393 0.000000 + O 0.000000 -0.007101 0.000000 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.756667 0.589711 0.000000 + H2 -0.756667 0.589711 0.000000 + O 0.000000 -0.003758 0.000000 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.859787 0.000000 + 3 O 1.817235 1.817235 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.513334 0.000000 + 3 O 0.961639 0.961639 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 38.11 + 1 H1 2 H2 3 O 38.11 + 1 H1 3 O 2 H2 103.78 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0001 + +--- Stop Module: slapaf at Fri Oct 7 14:39:26 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:39:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:39:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:39:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + H2O geom optim, using the 6-31G** basis + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.6-31G**..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.6-31G**..... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.429893 1.114393 0.000000 0.756667 0.589711 0.000000 + 2 H2 -1.429893 1.114393 0.000000 -0.756667 0.589711 0.000000 + 3 O 0.000000 -0.007101 0.000000 0.000000 -0.003758 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.859787 0.000000 + 3 O 1.817235 1.817235 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.513334 0.000000 + 3 O 0.961639 0.961639 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 38.11 + 1 H1 2 H2 3 O 38.11 + 1 H1 3 O 2 H2 103.78 + + + Nuclear Potential Energy 9.15426153 au + + + Basis set specifications : + Symmetry species a + Basis functions 25 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:39:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + H2O geom optim, using the 6-31G** basis + Integrals generated by seward 4.2.0 , Fri Oct 7 14:39:28 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75667 0.58971 0.00000 + 2 H2 -0.75667 0.58971 0.00000 + 3 O 0.00000 -0.00376 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.154262 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 20 + Deleted orbitals 0 + Total number of orbitals 25 + Number of basis functions 25 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: * SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.02282161 -123.02103074 37.84394760 0.00E+00 0.75E-04 0.53E-04 0.36E+01 0.51E+02 NoneDa 0. + 2 -76.02282163 -123.02035355 37.84327039 -0.16E-07* 0.30E-04 0.25E-04 0.34E-03 0.74E-03 Damp 0. + 3 -76.02282163 -123.02069322 37.84361006 -0.17E-08* 0.16E-04 0.25E-04 0.95E-04 0.97E-04 QNRc2D 0. + 4 -76.02282163 -123.02048141 37.84339825 -0.35E-09 0.47E-05 0.78E-05 0.26E-04 0.33E-04 QNRc2D 0. + + Convergence after 4 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0228216308 + One-electron energy -123.0204814105 + Two-electron energy 37.8433982508 + Nuclear repulsion energy 9.1542615290 + Kinetic energy (interpolated) 75.7943739623 + Virial theorem 1.0030140452 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000077664 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 + Energy -20.5618 -1.3387 -0.6997 -0.5695 -0.4971 0.2111 0.3035 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s 0.0001 -0.1436 0.2397 -0.1459 0.0000 -0.0551 0.0559 + 2 H1 *s -0.0003 -0.0136 0.1339 -0.0932 0.0000 -1.0409 1.4070 + 3 H1 *px 0.0003 0.0212 -0.0110 0.0151 0.0000 0.0038 -0.0146 + 4 H1 *py 0.0002 0.0135 -0.0188 -0.0056 0.0000 0.0017 -0.0082 + 5 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 + 6 H2 1s 0.0001 -0.1436 -0.2397 -0.1459 0.0000 -0.0551 -0.0559 + 7 H2 *s -0.0003 -0.0136 -0.1339 -0.0932 0.0000 -1.0409 -1.4070 + 8 H2 *px -0.0003 -0.0212 -0.0110 -0.0151 0.0000 -0.0038 -0.0146 + 9 H2 *py 0.0002 0.0135 0.0188 -0.0056 0.0000 0.0017 0.0082 + 10 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 + 11 O 1s 0.9947 0.2106 0.0000 -0.0734 0.0000 -0.1002 0.0000 + 12 O 2s 0.0211 -0.4734 0.0000 0.1637 0.0000 0.0556 0.0000 + 13 O *s 0.0042 -0.4238 0.0000 0.3379 0.0000 1.4110 0.0000 + 14 O 2px 0.0000 0.0000 0.5015 0.0000 0.0000 0.0000 -0.3316 + 15 O *px 0.0000 0.0000 0.2789 0.0000 0.0000 0.0000 -0.8523 + 16 O 2py 0.0015 -0.0840 0.0000 -0.5524 0.0000 0.2184 0.0000 + 17 O *py -0.0002 -0.0328 0.0000 -0.3887 0.0000 0.5164 0.0000 + 18 O 2pz 0.0000 0.0000 0.0000 0.0000 0.6389 0.0000 0.0000 + 19 O *pz 0.0000 0.0000 0.0000 0.0000 0.5004 0.0000 0.0000 + 20 O *200 -0.0022 -0.0037 0.0000 0.0002 0.0000 -0.0308 0.0000 + 21 O *110 0.0000 0.0000 0.0339 0.0000 0.0000 0.0000 -0.0365 + 22 O *101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 23 O *020 -0.0022 -0.0050 0.0000 -0.0216 0.0000 -0.0238 0.0000 + 24 O *011 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 + 25 O *002 -0.0023 -0.0008 0.0000 0.0056 0.0000 -0.0417 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.4850 0.4850 1.9954 + 2s 0.0000 0.0000 0.8989 + 2px 0.0000 0.0000 0.7961 + 2pz 0.0000 0.0000 1.1445 + 2py 0.0000 0.0000 0.9369 + *s 0.1367 0.1367 0.8963 + *px 0.0175 0.0175 0.4788 + *pz 0.0104 0.0104 0.8327 + *py 0.0135 0.0135 0.6604 + *200 0.0000 0.0000 0.0089 + *110 0.0000 0.0000 0.0145 + *101 0.0000 0.0000 0.0000 + *020 0.0000 0.0000 0.0032 + *011 0.0000 0.0000 0.0021 + *002 0.0000 0.0000 0.0051 + Total 0.6631 0.6631 8.6738 + + N-E 0.3369 0.3369 -0.6738 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.2006 Z= 0.0000 Total= 2.2006 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0627 0.0000 + XX= -4.1462 XY= 0.0000 XZ= 0.0000 YY= -5.7013 + YZ= 0.0000 ZZ= -7.1758 + In traceless form (Debye*Ang) + XX= 2.2924 XY= 0.0000 XZ= 0.0000 YY= -0.0403 + YZ= 0.0000 ZZ= -2.2521 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MBPT2 with 2000 MB of memory + at 14:39:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75667 0.58971 0.00000 + 2 H2 -0.75667 0.58971 0.00000 + 3 O 0.00000 -0.00376 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.154262 + + + + Contents of RUNFILE file: + ------------------------- + + Symmetry species 1 + a + Number of basis functions 25 + Frozen occupied orbitals 1 + Active occupied orbitals 4 + Active external orbitals 20 + Deleted external orbitals 0 + + + Reference numbers of frozen occupied orbitals according to the original input sequence + symmetry species 1 1 + + + Energies of the active occupied orbitals + + symmetry species 1 -1.338687 -0.699727 -0.569450 -0.497143 + + + Energies of the active external orbitals + + symmetry species 1 0.211061 0.303526 0.999542 1.085182 1.132263 + 1.168744 1.294649 1.416490 1.804755 1.811838 + 1.922610 2.565502 2.576240 2.797436 2.970426 + 2.990138 3.367813 3.699897 3.922621 4.102472 + + + ******************************************************************************************************** + * Results * + ******************************************************************************************************** + + Conventional algorithm used... + Running gamma + + SCF energy = -76.0228216308 a.u. + Second-order correlation energy = -0.1969641149 a.u. + + Total energy = -76.2197857457 a.u. + Coefficient for the reference state = 0.0000000000 + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.1125 Z= 0.0000 Total= 2.1125 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0627 0.0000 + XX= -4.2937 XY= 0.0000 XZ= 0.0000 YY= -5.8156 + YZ= 0.0000 ZZ= -7.2557 + In traceless form (Debye*Ang) + XX= 2.2420 XY= 0.0000 XZ= 0.0000 YY= -0.0409 + YZ= 0.0000 ZZ= -2.2011 + + + + + + + Data processing and timing information: + + Section time(sec) + CPU Elapsed + + Input data processing 0.00 0.06 + Transformation of integrals 0.03 0.03 + MBPT2 calculations (BJAI) -0.24 -0.92 + Total MBPT2 calculations -0.21 -0.83 + + +--- Stop Module: last_energy at Fri Oct 7 14:39:29 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:39:30 2016 /rc=0 --- +*** +--- Start Module: mckinley at Fri Oct 7 14:39:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCKINLEY with 2000 MB of memory + at 14:39:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +--- Stop Module: mckinley at Fri Oct 7 14:39:31 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: seward at Fri Oct 7 14:39:32 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:39:32 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + H2O geom optim, using the 6-31G** basis + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.6-31G**..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.6-31G**..... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 1.429893 1.114393 0.000000 0.756667 0.589711 0.000000 + 2 H2 -1.429893 1.114393 0.000000 -0.756667 0.589711 0.000000 + 3 O 0.000000 -0.007101 0.000000 0.000000 -0.003758 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.859787 0.000000 + 3 O 1.817235 1.817235 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.513334 0.000000 + 3 O 0.961639 0.961639 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 38.11 + 1 H1 2 H2 3 O 38.11 + 1 H1 3 O 2 H2 103.78 + + + Nuclear Potential Energy 9.15426153 au + + + Basis set specifications : + Symmetry species a + Basis functions 25 + +--- Stop Module: seward at Fri Oct 7 14:39:32 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:39:33 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:39:33 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + H2O geom optim, using the 6-31G** basis + Integrals generated by seward 4.2.0 , Fri Oct 7 14:39:32 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75667 0.58971 0.00000 + 2 H2 -0.75667 0.58971 0.00000 + 3 O 0.00000 -0.00376 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.154262 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 20 + Deleted orbitals 0 + Total number of orbitals 25 + Number of basis functions 25 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: * SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.02282163 -123.02048141 37.84339825 0.00E+00 0.93E-05 0.78E-05 0.36E+01 0.51E+02 NoneDa 0. + 2 -76.02282163 -123.02060100 37.84351784 -0.97E-10 0.46E-05 0.32E-05 0.26E-04 0.34E-04 Damp 0. + + Convergence after 2 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0228216308 + One-electron energy -123.0206010046 + Two-electron energy 37.8435178448 + Nuclear repulsion energy 9.1542615290 + Kinetic energy (interpolated) 75.7944985708 + Virial theorem 1.0030123962 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000046198 + Max non-diagonal Fock matrix element 0.0000031838 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 + Energy -20.5618 -1.3387 -0.6997 -0.5694 -0.4971 0.2111 0.3035 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 H1 1s 0.0001 -0.1436 0.2397 -0.1459 0.0000 -0.0551 0.0559 + 2 H1 *s -0.0003 -0.0136 0.1339 -0.0932 0.0000 -1.0409 1.4070 + 3 H1 *px 0.0003 0.0212 -0.0110 0.0151 0.0000 0.0038 -0.0146 + 4 H1 *py 0.0002 0.0135 -0.0188 -0.0056 0.0000 0.0017 -0.0082 + 5 H1 *pz 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 + 6 H2 1s 0.0001 -0.1436 -0.2397 -0.1459 0.0000 -0.0551 -0.0559 + 7 H2 *s -0.0003 -0.0136 -0.1339 -0.0932 0.0000 -1.0409 -1.4070 + 8 H2 *px -0.0003 -0.0212 -0.0110 -0.0151 0.0000 -0.0038 -0.0146 + 9 H2 *py 0.0002 0.0135 0.0188 -0.0056 0.0000 0.0017 0.0082 + 10 H2 *pz 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 + 11 O 1s 0.9947 0.2106 0.0000 -0.0734 0.0000 -0.1002 0.0000 + 12 O 2s 0.0211 -0.4734 0.0000 0.1637 0.0000 0.0556 0.0000 + 13 O *s 0.0042 -0.4238 0.0000 0.3379 0.0000 1.4110 0.0000 + 14 O 2px 0.0000 0.0000 0.5015 0.0000 0.0000 0.0000 -0.3316 + 15 O *px 0.0000 0.0000 0.2789 0.0000 0.0000 0.0000 -0.8524 + 16 O 2py 0.0015 -0.0840 0.0000 -0.5524 0.0000 0.2184 0.0000 + 17 O *py -0.0002 -0.0328 0.0000 -0.3887 0.0000 0.5164 0.0000 + 18 O 2pz 0.0000 0.0000 0.0000 0.0000 0.6389 0.0000 0.0000 + 19 O *pz 0.0000 0.0000 0.0000 0.0000 0.5004 0.0000 0.0000 + 20 O *200 -0.0022 -0.0037 0.0000 0.0002 0.0000 -0.0308 0.0000 + 21 O *110 0.0000 0.0000 0.0339 0.0000 0.0000 0.0000 -0.0365 + 22 O *101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 23 O *020 -0.0022 -0.0050 0.0000 -0.0216 0.0000 -0.0238 0.0000 + 24 O *011 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 + 25 O *002 -0.0023 -0.0008 0.0000 0.0056 0.0000 -0.0417 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.4850 0.4850 1.9954 + 2s 0.0000 0.0000 0.8989 + 2px 0.0000 0.0000 0.7961 + 2pz 0.0000 0.0000 1.1445 + 2py 0.0000 0.0000 0.9369 + *s 0.1367 0.1367 0.8963 + *px 0.0175 0.0175 0.4788 + *pz 0.0104 0.0104 0.8327 + *py 0.0135 0.0135 0.6604 + *200 0.0000 0.0000 0.0089 + *110 0.0000 0.0000 0.0145 + *101 0.0000 0.0000 0.0000 + *020 0.0000 0.0000 0.0032 + *011 0.0000 0.0000 0.0021 + *002 0.0000 0.0000 0.0051 + Total 0.6631 0.6631 8.6738 + + N-E 0.3369 0.3369 -0.6738 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.2006 Z= 0.0000 Total= 2.2006 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0627 0.0000 + XX= -4.1461 XY= 0.0000 XZ= 0.0000 YY= -5.7013 + YZ= 0.0000 ZZ= -7.1758 + In traceless form (Debye*Ang) + XX= 2.2924 XY= 0.0000 XZ= 0.0000 YY= -0.0403 + YZ= 0.0000 ZZ= -2.2521 +--- Stop Module: scf at Fri Oct 7 14:39:34 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:39:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MBPT2 with 2000 MB of memory + at 14:39:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.75667 0.58971 0.00000 + 2 H2 -0.75667 0.58971 0.00000 + 3 O 0.00000 -0.00376 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.154262 + + + + Contents of RUNFILE file: + ------------------------- + + Symmetry species 1 + a + Number of basis functions 25 + Frozen occupied orbitals 1 + Active occupied orbitals 4 + Active external orbitals 20 + Deleted external orbitals 0 + + + Reference numbers of frozen occupied orbitals according to the original input sequence + symmetry species 1 1 + + + Energies of the active occupied orbitals + + symmetry species 1 -1.338678 -0.699721 -0.569442 -0.497134 + + + Energies of the active external orbitals + + symmetry species 1 0.211063 0.303528 0.999545 1.085186 1.132267 + 1.168751 1.294656 1.416494 1.804760 1.811843 + 1.922616 2.565507 2.576242 2.797441 2.970430 + 2.990140 3.367816 3.699902 3.922627 4.102481 + + + ******************************************************************************************************** + * Results * + ******************************************************************************************************** + + Conventional algorithm used... + Running gamma + + SCF energy = -76.0228216308 a.u. + Second-order correlation energy = -0.1969640948 a.u. + + Total energy = -76.2197857257 a.u. + Coefficient for the reference state = 0.0000000000 + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.1124 Z= 0.0000 Total= 2.1124 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0627 0.0000 + XX= -4.2937 XY= 0.0000 XZ= 0.0000 YY= -5.8156 + YZ= 0.0000 ZZ= -7.2557 + In traceless form (Debye*Ang) + XX= 2.2420 XY= 0.0000 XZ= 0.0000 YY= -0.0409 + YZ= 0.0000 ZZ= -2.2011 + + + + + + + Data processing and timing information: + + Section time(sec) + CPU Elapsed + + Input data processing 0.00 0.05 + Transformation of integrals 0.03 0.04 + MBPT2 calculations (BJAI) -0.03 -0.10 + Total MBPT2 calculations 0.00 -0.01 + + +--- Stop Module: mbpt2 at Fri Oct 7 14:39:35 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:36 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:36 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:39:37 2016 +--- Stop Module: alaska at Fri Oct 7 14:39:38 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:38 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:38 2016 /rc= _CONTINUE_LOOP_ --- +*** +--- Start Module: seward at Fri Oct 7 14:39:39 2016 +--- Stop Module: seward at Fri Oct 7 14:39:40 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:39:40 2016 +--- Stop Module: scf at Fri Oct 7 14:39:41 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:39:42 2016 + Running gamma +--- Stop Module: mbpt2 at Fri Oct 7 14:39:42 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:43 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:43 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:39:44 2016 +--- Stop Module: alaska at Fri Oct 7 14:39:45 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:45 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:45 2016 /rc= _CONTINUE_LOOP_ --- +*** +--- Start Module: seward at Fri Oct 7 14:39:46 2016 +--- Stop Module: seward at Fri Oct 7 14:39:47 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:39:47 2016 +--- Stop Module: scf at Fri Oct 7 14:39:48 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:39:49 2016 + Running gamma +--- Stop Module: mbpt2 at Fri Oct 7 14:39:49 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:50 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:50 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:39:51 2016 +--- Stop Module: alaska at Fri Oct 7 14:39:52 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:53 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:53 2016 /rc= _CONTINUE_LOOP_ --- +*** +--- Start Module: seward at Fri Oct 7 14:39:54 2016 +--- Stop Module: seward at Fri Oct 7 14:39:54 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:39:55 2016 +--- Stop Module: scf at Fri Oct 7 14:39:56 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:39:57 2016 + Running gamma +--- Stop Module: mbpt2 at Fri Oct 7 14:39:57 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:39:58 2016 +--- Stop Module: slapaf at Fri Oct 7 14:39:58 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:39:59 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:00 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:00 2016 +--- Stop Module: slapaf at Fri Oct 7 14:40:00 2016 /rc= _CONTINUE_LOOP_ --- +*** +--- Start Module: seward at Fri Oct 7 14:40:01 2016 +--- Stop Module: seward at Fri Oct 7 14:40:02 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:03 2016 +--- Stop Module: scf at Fri Oct 7 14:40:03 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:40:04 2016 + Running gamma +--- Stop Module: mbpt2 at Fri Oct 7 14:40:04 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:05 2016 +--- Stop Module: slapaf at Fri Oct 7 14:40:05 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:06 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:07 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:08 2016 +--- Stop Module: slapaf at Fri Oct 7 14:40:08 2016 /rc= _CONTINUE_LOOP_ --- +*** +--- Start Module: seward at Fri Oct 7 14:40:09 2016 +--- Stop Module: seward at Fri Oct 7 14:40:09 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:10 2016 +--- Stop Module: scf at Fri Oct 7 14:40:10 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:40:11 2016 + Running gamma +--- Stop Module: mbpt2 at Fri Oct 7 14:40:12 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:13 2016 +--- Stop Module: slapaf at Fri Oct 7 14:40:13 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:14 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:15 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:15 2016 +--- Stop Module: slapaf at Fri Oct 7 14:40:15 2016 /rc= _CONTINUE_LOOP_ --- +*** +--- Start Module: seward at Fri Oct 7 14:40:16 2016 +--- Stop Module: seward at Fri Oct 7 14:40:17 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:18 2016 +--- Stop Module: scf at Fri Oct 7 14:40:18 2016 /rc=0 --- +*** +--- Start Module: mbpt2 at Fri Oct 7 14:40:19 2016 + Running gamma +--- Stop Module: mbpt2 at Fri Oct 7 14:40:19 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:20 2016 +--- Stop Module: slapaf at Fri Oct 7 14:40:21 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:22 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:22 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:23 2016 + + Numerical differentiation is finished! + + Observe that the harmonic oscillator analysis is only valid at stationary poin + ts! + + Note that rotational and translation degrees have been automatically removed. + + + Harmonic frequencies in cm-1 + + IR Intensities in km/mol + + 1 2 3 + + Freq. 1682.30 3892.25 4032.26 + + Intensity: 0.776E+02 0.423E+01 0.337E+02 + + H1 x -0.41059 -0.57229 0.53380 + H1 y 0.53933 -0.38693 0.41867 + H1 z 0.00000 0.00000 0.00000 + H2 x 0.41059 0.57231 0.53378 + H2 y 0.53933 -0.38695 -0.41865 + H2 z 0.00000 0.00000 0.00000 + O x 0.00000 0.00000 -0.06727 + O y -0.06797 0.04876 0.00000 + O z 0.00000 0.00000 0.00000 + + + + ********************* + * * + * THERMOCHEMISTRY * + * * + ********************* + + Mass-centered Coordinates (Angstrom): + *********************************************************** + Label N X Y Z Mass + ----------------------------------------------------------- + H1 1 0.000000 0.527051 0.756667 1.00782 + H2 1 0.000000 0.527051 -0.756667 1.00782 + O 8 0.000000 -0.066418 0.000000 15.99491 + ----------------------------------------------------------- + Molecular mass: 18.010565 + Rotational Constants (cm-1): 9.4466 14.6074 26.7381 + Rotational Constants (GHz) : 283.2014 437.9178 801.5885 + Rotational temperatures (K): 13.5915 21.0167 38.4701 + Rotational Symmetry factor: 1 + Vibrational temperature (K): + 2420.45 5600.09 5801.52 + Number of trans. and rot. degrees of freedom: 6 + ZPVE 13.734 kcal/mol 0.021886 au. + + ***************************************************** + Temperature = 273.15 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.205067D+28 34.174 + Rotational 0.763307D+02 11.596 + Vibrational 0.102792D-10 0.003 + TOTAL 0.160899D+19 45.772 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.814 kcal/mol 0.001298 au. + Rotational 0.814 kcal/mol 0.001298 au. + Vibrational 13.734 kcal/mol 0.021887 au. + TOTAL 15.363 kcal/mol 0.024482 au. + + Thermal contributions to + ENTHALPY 15.906 kcal/mol 0.025347 au. + GIBBS FREE ENERGY 3.403 kcal/mol 0.005423 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 298.15 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.233855D+28 34.609 + Rotational 0.870461D+02 11.857 + Vibrational 0.857794D-10 0.005 + TOTAL 0.174614D+20 46.471 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.889 kcal/mol 0.001416 au. + Rotational 0.889 kcal/mol 0.001416 au. + Vibrational 13.735 kcal/mol 0.021888 au. + TOTAL 15.513 kcal/mol 0.024721 au. + + Thermal contributions to + ENTHALPY 16.105 kcal/mol 0.025665 au. + GIBBS FREE ENERGY 2.250 kcal/mol 0.003585 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 398.15 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.360882D+28 36.046 + Rotational 0.134328D+03 12.719 + Vibrational 0.290155D-07 0.032 + TOTAL 0.140657D+23 48.797 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 1.187 kcal/mol 0.001891 au. + Rotational 1.187 kcal/mol 0.001891 au. + Vibrational 13.745 kcal/mol 0.021904 au. + TOTAL 16.118 kcal/mol 0.025686 au. + + Thermal contributions to + ENTHALPY 16.910 kcal/mol 0.026947 au. + GIBBS FREE ENERGY -2.519 kcal/mol -0.004014 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 498.15 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.505051D+28 37.159 + Rotational 0.187991D+03 13.387 + Vibrational 0.951259D-06 0.092 + TOTAL 0.903174D+24 50.637 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 1.485 kcal/mol 0.002366 au. + Rotational 1.485 kcal/mol 0.002366 au. + Vibrational 13.771 kcal/mol 0.021946 au. + TOTAL 16.741 kcal/mol 0.026679 au. + + Thermal contributions to + ENTHALPY 17.731 kcal/mol 0.028256 au. + GIBBS FREE ENERGY -7.494 kcal/mol -0.011942 au. + ----------------------------------------------------- + + + Isotopic shifts: + ---------------- + + + + + **************************************** + * * + * Isotope shifted frequencies in cm-1 * + * * + **************************************** + + + Single substitutions: + ----------------------- + + Masses: + ======= + 2 1 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1474.65 2876.49 3965.79 + + + Masses: + ======= + 3 1 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1398.46 2413.09 3964.14 + + + Masses: + ======= + 1 2 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1474.65 2876.48 3965.80 + + + Masses: + ======= + 1 3 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1398.46 2413.09 3964.15 + + + Masses: + ======= + 1 1 15 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1686.39 3897.15 4041.89 + + + Masses: + ======= + 1 1 17 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1678.61 3887.88 4023.63 + + + Masses: + ======= + 1 1 18 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1675.33 3884.02 4015.97 + + + + Full substitutions: + ----------------------- + + Masses: + ======= + 2 2 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1231.24 2805.99 2953.66 + + + Masses: + ======= + 3 3 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1035.72 2336.27 2493.31 + + + Masses: + ======= + 1 1 15 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1686.39 3897.15 4041.89 + + + Masses: + ======= + 1 1 17 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1678.61 3887.88 4023.63 + + + Masses: + ======= + 1 1 18 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1675.33 3884.02 4015.97 + + + + Double substitutions: + ----------------------- + + Masses: + ======= + 2 2 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1231.24 2805.99 2953.66 + + + Masses: + ======= + 2 3 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1137.95 2403.07 2891.52 + + + Masses: + ======= + 2 1 15 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1479.15 2886.14 3973.45 + + + Masses: + ======= + 2 1 17 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1470.57 2867.83 3958.95 + + + Masses: + ======= + 2 1 18 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1466.92 2860.16 3952.90 + + + Masses: + ======= + 3 2 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1137.95 2403.07 2891.52 + + + Masses: + ======= + 3 3 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1035.72 2336.27 2493.31 + + + Masses: + ======= + 3 1 15 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1403.08 2424.80 3971.72 + + + Masses: + ======= + 3 1 17 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1394.27 2402.59 3957.38 + + + Masses: + ======= + 3 1 18 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1390.50 2393.27 3951.39 + + + Masses: + ======= + 1 2 15 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1479.15 2886.13 3973.45 + + + Masses: + ======= + 1 2 17 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1470.57 2867.83 3958.96 + + + Masses: + ======= + 1 2 18 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1466.92 2860.15 3952.90 + + + Masses: + ======= + 1 3 15 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1403.08 2424.80 3971.72 + + + Masses: + ======= + 1 3 17 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1394.27 2402.59 3957.38 + + + Masses: + ======= + 1 3 18 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. 0.00 0.00 0.00 0.00 0.00 0.00 + + + 7 8 9 + + Freq. 1390.50 2393.26 3951.39 + + + +--- Stop Module: slapaf at Fri Oct 7 14:40:23 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:40:24 2016 /rc=0 --- diff --git a/test/examples/test050.input.out b/test/examples/test050.input.out new file mode 100644 index 0000000000000000000000000000000000000000..eb8efc77dc8a5bcf91b4b2a3aa4207ec12fc6d57 --- /dev/null +++ b/test/examples/test050.input.out @@ -0,0 +1,1954 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test050.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test050.input.9463 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:40:24 2016 + +++ --------- Input file --------- + + &Gateway + Symmetry + Y + Basis set + C.cc-pvDZ.... + C -0.8251757553 0.0000000000 -0.4582946221 + End of basis + Basis set + O.cc-pvDZ.... + O1 -0.8096090707 0.0000000000 1.7877495465 + O2 1.4623266069 0.0000000000 -1.3627173741 + End of basis + Basis set + H.cc-pvDZ.... + H1 -2.4347235375 0.0000000000 -1.7365785417 + H2 1.9008486612 0.0000000000 0.4478448770 + End of basis + Constraints + r + bond O1 H2 + Value + r + 1.3 Angstrom + End of Constraints + >>>>> do while <<<<< + &Seward + &SCF + &Alaska + &Slapaf &End + FindTS + >>>>>> ENDDO <<<<< + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 14:40:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:40:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + + + Character Table for Cs + + E s(xz) + a' 1 1 x, z, xz, Ry + a" 1 -1 y, xy, Rz, yz, Rx, I + + Basis set label:C.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:O.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C -0.825176 0.000000 -0.458295 -0.436664 0.000000 -0.242519 + 2 O1 -0.809609 0.000000 1.787750 -0.428427 0.000000 0.946036 + 3 O2 1.462327 0.000000 -1.362717 0.773830 0.000000 -0.721119 + 4 H1 -2.434724 0.000000 -1.736579 -1.288400 0.000000 -0.918958 + 5 H2 1.900849 0.000000 0.447845 1.005886 0.000000 0.236989 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 2.246098 0.000000 + 3 O2 2.459806 3.884216 0.000000 + 4 H1 2.055396 3.880965 3.914942 0.000000 + 5 H2 2.872681 3.023562 1.862911 4.854780 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 1.188584 0.000000 + 3 O2 1.301673 2.055439 0.000000 + 4 H1 1.087669 2.053718 2.071698 0.000000 + 5 H2 1.520157 1.600000 0.985810 2.569039 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 3 O2 111.18 + 2 O1 1 C 4 H1 128.85 + 2 O1 1 C 5 H2 71.22 + 3 O2 1 C 4 H1 119.97 + 3 O2 1 C 5 H2 39.96 + 4 H1 1 C 5 H2 159.93 + 1 C 3 O2 5 H2 82.04 + 1 C 5 H2 3 O2 58.00 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 2 O1 1 C 3 O2 5 H2 111.18 82.04 0.00 + 4 H1 1 C 3 O2 5 H2 119.97 82.04 -180.00 + 2 O1 1 C 5 H2 3 O2 71.22 58.00 -180.00 + 3 O2 5 H2 1 C 4 H1 58.00 159.93 0.00 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 46.00548 + + Center of mass + X Y Z + 0.00000 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + -0.82518 0.00000 -0.45829 12.00000 + -0.80961 0.00000 1.78775 15.99491 + 1.46233 0.00000 -1.36272 15.99491 + -2.43472 0.00000 -1.73658 1.00782 + 1.90085 0.00000 0.44784 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.1578E+06 + Y 0.0000E+00 0.2717E+06 + Z 0.8270E+05 0.0000E+00 0.1139E+06 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.2717E+06 0.2214E+06 0.5029E+05 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.7927E+00 -.6096E+00 + Y 0.1000E+01 0.0000E+00 0.0000E+00 + Z 0.0000E+00 0.6096E+00 0.7927E+00 + + The Rotational Constants + (cm-1) (GHz) + 0.404 12.108 + 0.496 14.857 + 2.182 65.417 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -0.897 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 0.899 + E(J= 1,kappa= 0) = 2.586 + E(J= 1,kappa= 1) = 2.678 + + E(J= 2,kappa=-2) = 2.695 + E(J= 2,kappa=-1) = 4.293 + E(J= 2,kappa= 0) = 4.568 + E(J= 2,kappa= 1) = 9.628 + E(J= 2,kappa= 2) = 9.631 + + E(J= 3,kappa=-3) = 5.379 + E(J= 3,kappa=-2) = 6.852 + E(J= 3,kappa=-1) = 7.402 + E(J= 3,kappa= 0) = 12.326 + E(J= 3,kappa= 1) = 12.344 + E(J= 3,kappa= 2) = 20.990 + E(J= 3,kappa= 3) = 20.990 + + E(J= 4,kappa=-4) = 8.940 + E(J= 4,kappa=-3) = 10.259 + E(J= 4,kappa=-2) = 11.176 + E(J= 4,kappa=-1) = 15.921 + E(J= 4,kappa= 0) = 15.975 + E(J= 4,kappa= 1) = 24.595 + E(J= 4,kappa= 2) = 24.596 + E(J= 4,kappa= 3) = 36.715 + E(J= 4,kappa= 4) = 36.715 + + E(J= 5,kappa=-5) = 13.366 + E(J= 5,kappa=-4) = 14.512 + E(J= 5,kappa=-3) = 15.885 + E(J= 5,kappa=-2) = 20.410 + E(J= 5,kappa=-1) = 20.536 + E(J= 5,kappa= 0) = 29.104 + E(J= 5,kappa= 1) = 29.106 + E(J= 5,kappa= 2) = 41.221 + E(J= 5,kappa= 3) = 41.221 + E(J= 5,kappa= 4) = 56.804 + E(J= 5,kappa= 5) = 56.804 + + + + Nuclear Potential Energy 73.61987122 au + +--- Stop Module: gateway at Fri Oct 7 14:40:25 2016 /rc=0 --- +--- Start Module: auto at Fri Oct 7 14:40:25 2016 +--- Start Module: seward at Fri Oct 7 14:40:26 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:40:26 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 73.61987122 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 38 14 + +--- Stop Module: seward at Fri Oct 7 14:40:27 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:40:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:40:26 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.43666 0.00000 -0.24252 + 2 O1 -0.42843 0.00000 0.94604 + 3 O2 0.77383 0.00000 -0.72112 + 4 H1 -1.28840 0.00000 -0.91896 + 5 H2 1.00589 0.00000 0.23699 + -------------------------------------------- + Nuclear repulsion energy = 73.619871 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 10 2 + Secondary orbitals 28 12 + Deleted orbitals 0 0 + Total number of orbitals 38 14 + Number of basis functions 38 14 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -188.05436712 -402.26576547 140.59152712 0.00E+00 0.36E+00* 0.18E+00* 0.68E+01 0.92E+02 NoneDa 1. + 2 -188.57686743 -404.65754271 142.46080406 -0.52E+00* 0.35E+00* 0.16E+00* 0.49E+01 0.21E+01 Damp 1. + 3 -188.68019898 -405.21575846 142.91568826 -0.10E+00* 0.11E+00* 0.67E-01* 0.16E+01 0.34E+01 Damp 1. + 4 -188.73508488 -404.37408208 142.01912597 -0.55E-01* 0.89E-01* 0.67E-01* 0.42E+00 0.15E+01 QNRc2D 0. + 5 -188.74522258 -404.69950187 142.33440807 -0.10E-01* 0.77E-02* 0.39E-02* 0.90E-01 0.79E-01 QNRc2D 1. + 6 -188.74534612 -404.73624233 142.37102499 -0.12E-03* 0.40E-02* 0.12E-02* 0.36E-01 0.14E+00 QNRc2D 0. + 7 -188.74537962 -404.72359038 142.35833954 -0.34E-04* 0.69E-03* 0.35E-03* 0.15E-01 0.53E-01 QNRc2D 0. + 8 -188.74538090 -404.72396458 142.35871245 -0.13E-05* 0.32E-03* 0.82E-04 0.36E-02 0.17E-02 QNRc2D 0. + 9 -188.74538106 -404.72420359 142.35895131 -0.16E-06* 0.32E-04* 0.86E-05 0.94E-03 0.17E-02 QNRc2D 0. + 10 -188.74538107 -404.72409628 142.35884399 -0.21E-08* 0.81E-05 0.17E-05 0.15E-03 0.12E-03 QNRc2D 0. + 11 -188.74538107 -404.72411358 142.35886129 -0.13E-09 0.22E-05 0.74E-06 0.29E-04 0.11E-04 QNRc2D 0. + + Convergence after 11 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -188.7453810660 + One-electron energy -404.7241135818 + Two-electron energy 142.3588612919 + Nuclear repulsion energy 73.6198712240 + Kinetic energy (interpolated) 188.9277922085 + Virial theorem 0.9990344928 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000007407 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.6091 -20.5616 -11.4005 -1.5298 -1.3638 -0.8818 -0.7499 -0.6849 -0.6139 -0.4747 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0002 -0.0002 -1.0011 0.0125 -0.0055 0.0011 -0.0142 -0.0036 0.0051 -0.0036 + 2 C 2s 0.0006 -0.0005 -0.0069 -0.4723 0.1317 -0.6184 -0.3023 -0.1294 0.0179 0.0174 + 3 C *s 0.0019 -0.0020 0.0032 0.2072 -0.0507 0.1656 0.1539 0.0653 -0.0360 -0.0064 + 4 C 2px 0.0002 -0.0001 -0.0013 -0.1651 -0.1598 0.1735 -0.3256 0.4356 0.2112 -0.1379 + 5 C *px 0.0014 -0.0006 -0.0011 0.0772 0.0589 -0.0479 0.1279 -0.1196 -0.0164 0.0648 + 6 C 2pz -0.0001 0.0002 -0.0003 -0.1175 0.3190 0.2677 -0.1611 -0.3156 0.4301 -0.0166 + 7 C *pz -0.0001 -0.0018 -0.0013 0.0527 -0.1289 -0.0720 0.0698 0.1574 -0.1789 -0.0654 + 8 C *d0 0.0003 0.0007 -0.0006 -0.0119 0.0456 -0.0027 0.0099 -0.0130 0.0342 0.0206 + 9 C *d1+ 0.0004 0.0001 -0.0004 0.0149 0.0200 0.0156 -0.0228 -0.0219 -0.0355 0.0721 + 10 C *d2+ -0.0001 -0.0002 -0.0011 -0.0141 -0.0202 -0.0055 -0.0166 0.0163 -0.0119 -0.0146 + 11 O1 1s -0.0007 -1.0008 0.0002 0.0066 -0.0128 -0.0006 -0.0016 0.0001 -0.0008 -0.0066 + 12 O1 2s -0.0001 -0.0039 -0.0011 -0.4677 0.6463 0.2046 0.2970 0.2588 -0.0953 -0.0310 + 13 O1 *s -0.0006 0.0054 0.0025 0.0579 -0.0442 0.0220 0.0693 0.0819 -0.0651 0.0523 + 14 O1 2px 0.0000 -0.0001 0.0001 -0.0356 -0.0189 0.1424 -0.2719 0.2087 -0.0648 0.8192 + 15 O1 *px -0.0005 0.0002 0.0003 0.0051 0.0093 -0.0142 0.0069 -0.0011 -0.0102 0.0518 + 16 O1 2pz 0.0002 0.0027 0.0007 0.1486 -0.1424 0.1346 0.3485 0.4288 -0.4830 -0.0968 + 17 O1 *pz 0.0000 -0.0029 -0.0014 -0.0432 0.0411 -0.0060 -0.0237 -0.0199 0.0279 -0.0159 + 18 O1 *d0 0.0000 -0.0002 -0.0003 -0.0118 0.0119 -0.0069 -0.0118 -0.0167 0.0203 0.0011 + 19 O1 *d1+ 0.0001 0.0001 -0.0002 0.0034 0.0019 -0.0057 0.0104 -0.0113 -0.0034 -0.0175 + 20 O1 *d2+ 0.0001 -0.0001 0.0001 0.0000 0.0016 0.0026 -0.0003 0.0005 -0.0028 0.0036 + 21 O2 1s 1.0007 -0.0007 -0.0002 0.0070 0.0058 0.0018 -0.0001 0.0015 -0.0006 0.0035 + 22 O2 2s 0.0036 0.0000 -0.0014 -0.5923 -0.5853 0.1353 0.3441 -0.0665 0.1714 -0.0064 + 23 O2 *s -0.0047 0.0008 0.0029 0.0750 0.0524 -0.0144 0.0923 -0.0353 0.0834 -0.0211 + 24 O2 2px -0.0014 -0.0002 0.0003 0.1048 0.0497 0.3300 0.2977 -0.5379 -0.1138 0.2437 + 25 O2 *px 0.0020 0.0000 -0.0011 -0.0211 -0.0144 -0.0338 -0.0184 0.0291 0.0271 -0.0006 + 26 O2 2pz 0.0021 0.0001 -0.0002 -0.1173 -0.0521 0.1882 -0.4676 -0.1492 -0.5005 -0.3606 + 27 O2 *pz -0.0018 0.0005 0.0011 0.0440 0.0287 -0.0455 0.0249 0.0079 0.0269 -0.0076 + 28 O2 *d0 0.0001 0.0000 0.0001 -0.0007 -0.0004 0.0141 -0.0076 -0.0142 -0.0132 -0.0058 + 29 O2 *d1+ 0.0000 -0.0001 -0.0001 0.0082 0.0008 0.0068 0.0151 -0.0117 -0.0034 0.0123 + 30 O2 *d2+ -0.0001 0.0000 0.0002 -0.0073 -0.0036 -0.0107 -0.0071 0.0124 -0.0003 -0.0026 + 31 H1 1s -0.0005 0.0000 0.0008 -0.0605 0.0072 -0.4906 0.1229 -0.2094 -0.4390 0.2392 + 32 H1 *s 0.0004 -0.0004 -0.0023 0.0370 -0.0057 0.2066 -0.0249 0.0874 0.1298 -0.0448 + 33 H1 *px -0.0003 -0.0002 0.0004 -0.0086 -0.0043 -0.0261 0.0057 -0.0031 -0.0165 -0.0028 + 34 H1 *pz 0.0001 0.0003 0.0003 -0.0065 0.0064 -0.0189 0.0065 -0.0132 -0.0028 0.0056 + 35 H2 1s 0.0003 -0.0006 -0.0005 -0.2241 -0.1608 0.3269 -0.2057 -0.2851 -0.4304 -0.0699 + 36 H2 *s -0.0002 0.0004 0.0004 0.1157 0.0823 -0.1256 0.1341 0.0997 0.1245 0.1136 + 37 H2 *px 0.0002 0.0002 -0.0004 0.0145 0.0035 -0.0070 0.0220 -0.0056 0.0066 0.0015 + 38 H2 *pz 0.0005 -0.0001 0.0000 0.0267 0.0256 -0.0245 0.0066 0.0296 0.0276 0.0240 + + Orbital 11 12 13 14 + Energy 0.1918 0.2382 0.3763 0.4475 + Occ. No. 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.0283 0.0183 0.0006 -0.1401 + 2 C 2s 0.2183 -0.0860 -0.0300 -0.1926 + 3 C *s 1.0727 -0.9549 0.1271 2.8444 + 4 C 2px -0.2491 0.1330 -0.1750 0.1724 + 5 C *px -0.8350 -0.0156 -0.9922 1.7526 + 6 C 2pz -0.2299 0.0799 0.1630 -0.0270 + 7 C *pz -0.5743 0.0669 1.5094 1.1969 + 8 C *d0 -0.0006 -0.0014 0.0212 0.0085 + 9 C *d1+ 0.0119 -0.0288 0.0128 -0.0248 + 10 C *d2+ -0.0118 -0.0273 -0.0106 -0.0343 + 11 O1 1s -0.0082 0.0035 0.0510 0.0675 + 12 O1 2s -0.0808 -0.0900 -0.0738 -0.0382 + 13 O1 *s 0.1078 -0.1223 -1.1829 -1.5662 + 14 O1 2px -0.0067 -0.1934 0.1968 0.0176 + 15 O1 *px 0.0751 -0.1673 0.2214 -0.2406 + 16 O1 2pz 0.0459 -0.0899 0.0929 0.1590 + 17 O1 *pz 0.0114 -0.0517 0.3213 0.5774 + 18 O1 *d0 -0.0022 -0.0032 -0.0208 -0.0193 + 19 O1 *d1+ 0.0062 0.0033 0.0050 -0.0010 + 20 O1 *d2+ -0.0001 0.0022 0.0039 -0.0194 + 21 O2 1s 0.0033 0.0205 -0.0412 0.0495 + 22 O2 2s -0.0964 -0.1443 0.0820 -0.0596 + 23 O2 *s -0.1222 -0.5170 0.9591 -1.1953 + 24 O2 2px 0.0217 -0.2118 -0.1929 0.3211 + 25 O2 *px -0.0502 -0.2316 -0.4019 0.5975 + 26 O2 2pz -0.0872 -0.2237 -0.1171 0.0273 + 27 O2 *pz 0.0044 -0.2379 -0.0377 -0.3249 + 28 O2 *d0 -0.0079 -0.0127 -0.0027 -0.0203 + 29 O2 *d1+ 0.0044 0.0014 -0.0144 -0.0044 + 30 O2 *d2+ 0.0049 0.0004 0.0060 -0.0197 + 31 H1 1s -0.0955 -0.1938 -0.0471 -0.5478 + 32 H1 *s -2.1657 0.8668 0.0711 1.1381 + 33 H1 *px -0.0128 0.0178 -0.0271 0.0133 + 34 H1 *pz -0.0142 0.0050 0.0300 0.0090 + 35 H2 1s 0.0486 0.1654 -0.1072 -0.2877 + 36 H2 *s 0.8311 1.5081 0.2083 -0.8309 + 37 H2 *px -0.0014 -0.0087 0.0006 0.0164 + 38 H2 *pz 0.0003 -0.0309 0.0155 -0.0617 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 2 3 4 + Energy -0.6504 -0.4827 0.1695 0.6374 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C 2py -0.4647 0.1991 -0.7025 1.5038 + 2 C *py 0.0618 -0.0182 -0.4436 -1.8646 + 3 C *d2- -0.0358 -0.0290 0.0156 0.0474 + 4 C *d1- -0.0232 0.0614 0.0318 0.0215 + 5 O1 2py -0.4269 0.6415 0.4770 -0.0005 + 6 O1 *py 0.0091 0.0424 0.2711 0.1089 + 7 O1 *d2- -0.0015 0.0012 0.0039 0.0020 + 8 O1 *d1- 0.0212 -0.0221 0.0077 -0.0387 + 9 O2 2py -0.6101 -0.6407 0.3234 0.0423 + 10 O2 *py -0.0014 -0.0624 0.1797 0.1167 + 11 O2 *d2- 0.0171 0.0077 0.0138 -0.0275 + 12 O2 *d1- -0.0144 -0.0110 0.0018 0.0126 + 13 H1 *py -0.0107 0.0048 -0.0371 0.0332 + 14 H2 *py -0.0234 -0.0137 0.0175 -0.0011 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C O1 O2 H1 H2 + 1s 2.0022 2.0017 2.0015 1.2858 0.9637 + 2s 1.4579 1.8051 1.8236 0.0000 0.0000 + 2px 1.0601 1.7533 1.3821 0.0000 0.0000 + 2pz 1.0738 1.4432 1.5587 0.0000 0.0000 + 2py 0.7404 1.4132 1.7193 0.0000 0.0000 + *s -0.4528 -0.0438 -0.1079 -0.3944 -0.2486 + *px -0.2384 0.0512 -0.0902 0.0173 0.0190 + *pz -0.2103 -0.0943 -0.0997 0.0117 0.0591 + *py -0.0893 0.0412 0.0618 0.0031 0.0180 + *d2+ 0.0186 0.0002 0.0043 0.0000 0.0000 + *d1+ 0.1094 0.0040 0.0053 0.0000 0.0000 + *d0 0.0498 0.0113 0.0068 0.0000 0.0000 + *d1- 0.0528 0.0071 0.0014 0.0000 0.0000 + *d2- 0.0285 0.0000 0.0024 0.0000 0.0000 + Total 5.6025 8.3934 8.2693 0.9236 0.8112 + + N-E 0.3975 -0.3934 -0.2693 0.0764 0.1888 + + Total electronic charge= 24.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.6568 Y= 0.0000 Z= -1.3694 Total= 1.5187 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -15.5979 XY= 0.0000 XZ= 4.2484 YY= -16.4301 + YZ= 0.0000 ZZ= -19.5688 + In traceless form (Debye*Ang) + XX= 2.4016 XY= 0.0000 XZ= 6.3726 YY= 1.1532 + YZ= 0.0000 ZZ= -3.5548 +--- Stop Module: scf at Fri Oct 7 14:40:29 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:40:30 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a' + Basis function(s) of irrep: x, z, xz, Ry + + Basis Label Type Center Phase + 1 C x 1 1 + 2 C z 1 1 + 3 O1 x 2 1 + 4 O1 z 2 1 + 5 O2 x 3 1 + 6 O2 z 3 1 + 7 H1 x 4 1 + 8 H1 z 4 1 + 9 H2 x 5 1 + 10 H2 z 5 1 + + Irreducible representation : a" + Basis function(s) of irrep: y, xy, Rz, yz, Rx, I + + Basis Label Type Center Phase + 11 C y 1 1 + 12 O1 y 2 1 + 13 O2 y 3 1 + 14 H1 y 4 1 + 15 H2 y 5 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + Conventional ERI gradients! + + Wavefunction type: RHF-SCF + + A total of 9635872. entities were prescreened and 8287952. were kept. + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a' + + C x -0.5100815E-04 + C z 0.7797040E-05 + O1 x 0.5633629E-01 + O1 z -0.2784319E-01 + O2 x 0.5054712E-04 + O2 z 0.2102731E-04 + H1 x -0.5219131E-05 + H1 z -0.3698420E-05 + H2 x -0.5633061E-01 + H2 z 0.2781807E-01 + +--- Stop Module: alaska at Fri Oct 7 14:40:31 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:40:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + -Constrained optimization. + -The optimization will home in on a transition state if: + a) Negative curvature is encountered, and + b) the norm of the gradient is below: 0.2000 + TS-search by RS-I-RFO. + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Murtagh-Sargent-Powell + Max number of points in Hessian update: 20 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 4 + Angles : 4 + Torsions : 2 + Out-of-plane angles : 1 + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +R = BOND O1 H2 +VALUE +R = 1.3 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + R : Bond Length= 1.600000 / Angstrom 3.023562 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 3.023562 2.456644 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + R 0.062829 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1337E+00 0.1200E-02 No + 0.2225E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2226E+00 0.1800E-02 No + 0.3516E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.811767 0.000000 -0.502056 + O1 -0.625132 0.000000 1.736479 + O2 1.488272 0.000000 -1.360969 + H1 -2.453494 0.000000 -1.730020 + H2 1.695788 0.000000 0.534570 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.429569 0.000000 -0.265677 + O1 -0.330806 0.000000 0.918905 + O2 0.787560 0.000000 -0.720194 + H1 -1.298333 0.000000 -0.915487 + H2 0.897372 0.000000 0.282882 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 2.246302 0.000000 + 3 O2 2.455181 3.749755 0.000000 + 4 H1 2.050162 3.919123 3.959005 0.000000 + 5 H2 2.713379 2.613667 1.906865 4.727041 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 1.188692 0.000000 + 3 O2 1.299226 1.984285 0.000000 + 4 H1 1.084899 2.073911 2.095015 0.000000 + 5 H2 1.435858 1.383093 1.009069 2.501442 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 3 O2 105.71 + 2 O1 1 C 4 H1 131.56 + 2 O1 1 C 5 H2 62.77 + 3 O2 1 C 4 H1 122.73 + 3 O2 1 C 5 H2 42.94 + 4 H1 1 C 5 H2 165.66 + 1 C 2 O1 5 H2 67.39 + 1 C 3 O2 5 H2 75.77 + 1 C 5 H2 2 O1 49.84 + 1 C 5 H2 3 O2 61.29 + 2 O1 5 H2 3 O2 111.13 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 O2 1 C 2 O1 5 H2 105.71 67.39 0.00 + 4 H1 1 C 2 O1 5 H2 131.56 67.39 -180.00 + 2 O1 1 C 3 O2 5 H2 105.71 75.77 0.00 + 4 H1 1 C 3 O2 5 H2 122.73 75.77 -180.00 + 2 O1 1 C 5 H2 3 O2 62.77 61.29 -180.00 + 1 C 2 O1 5 H2 3 O2 67.39 111.13 0.00 + 1 C 3 O2 5 H2 2 O1 75.77 111.13 0.00 + 2 O1 5 H2 1 C 3 O2 49.84 42.94 -180.00 + 2 O1 5 H2 1 C 4 H1 49.84 165.66 -180.00 + 3 O2 5 H2 1 C 4 H1 61.29 165.66 0.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.1209 + +--- Stop Module: slapaf at Fri Oct 7 14:40:31 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:40:32 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 14:40:32 2016 +*** +--- Start Module: seward at Fri Oct 7 14:40:32 2016 +--- Stop Module: seward at Fri Oct 7 14:40:33 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:34 2016 +--- Stop Module: scf at Fri Oct 7 14:40:35 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:36 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:37 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:37 2016 + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +R = BOND O1 H2 +VALUE +R = 1.3 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + R : Bond Length= 1.383093 / Angstrom 2.613667 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.613667 2.456644 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + R 0.092801 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.6170E-01 0.1200E-02 No + 0.2471E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1122E+00 0.1800E-02 No + 0.5817E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.782064 0.000000 -0.525912 + O1 -0.568999 0.000000 1.739841 + O2 1.502111 0.000000 -1.398919 + H1 -2.450257 0.000000 -1.716336 + H2 1.592876 0.000000 0.579329 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.413850 0.000000 -0.278301 + O1 -0.301101 0.000000 0.920684 + O2 0.794883 0.000000 -0.740276 + H1 -1.296620 0.000000 -0.908246 + H2 0.842914 0.000000 0.306568 + +--- Stop Module: slapaf at Fri Oct 7 14:40:38 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:40:38 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:40:38 2016 +*** +--- Start Module: seward at Fri Oct 7 14:40:39 2016 +--- Stop Module: seward at Fri Oct 7 14:40:39 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:40 2016 +--- Stop Module: scf at Fri Oct 7 14:40:41 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:42 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:43 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:43 2016 + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +R = BOND O1 H2 +VALUE +R = 1.3 ANGSTROM +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + R : Bond Length= 1.298426 / Angstrom 2.453669 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 2.453669 2.456644 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + R 0.088226 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + 3 -188.70197622 0.01198660 0.034911 0.022818 dEdx003 0.064913 nrc003 -188.70361899 RS-RFO MSP 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2985E-01 0.1200E-02 No + 0.1320E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.4433E-01 0.1800E-02 No + 0.2282E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.763921 0.000000 -0.545525 + O1 -0.581484 0.000000 1.742812 + O2 1.489221 0.000000 -1.435202 + H1 -2.455052 0.000000 -1.706075 + H2 1.604904 0.000000 0.621994 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.404250 0.000000 -0.288679 + O1 -0.307708 0.000000 0.922256 + O2 0.788062 0.000000 -0.759476 + H1 -1.299158 0.000000 -0.902816 + H2 0.849278 0.000000 0.329145 + +--- Stop Module: slapaf at Fri Oct 7 14:40:43 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:40:44 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:40:44 2016 +*** +--- Start Module: seward at Fri Oct 7 14:40:44 2016 +--- Stop Module: seward at Fri Oct 7 14:40:45 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:45 2016 +--- Stop Module: scf at Fri Oct 7 14:40:46 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:47 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:48 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:49 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + 3 -188.70197622 0.01198660 0.034911 0.022818 dEdx003 0.064913 nrc003 -188.70361899 RS-RFO MSP 0 + 4 -188.70463318 -0.00265695 0.105104 0.046736 nrc005 -0.192100* nrc004 -188.71402140 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.9132E-01 0.1200E-02 No + 0.3973E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1497E+00 0.1800E-02 No + 0.4674E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.713608 0.000000 -0.616968 + O1 -0.543500 0.000000 1.721844 + O2 1.458873 0.000000 -1.521133 + H1 -2.471802 0.000000 -1.671651 + H2 1.563705 0.000000 0.765912 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.377625 0.000000 -0.326485 + O1 -0.287608 0.000000 0.911161 + O2 0.772002 0.000000 -0.804949 + H1 -1.308022 0.000000 -0.884600 + H2 0.827477 0.000000 0.405303 + +--- Stop Module: slapaf at Fri Oct 7 14:40:49 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:40:49 2016 /rc= _CONTINUE_LOOP_ --- +--- Start Module: auto at Fri Oct 7 14:40:50 2016 +*** +--- Start Module: seward at Fri Oct 7 14:40:50 2016 +--- Stop Module: seward at Fri Oct 7 14:40:51 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:52 2016 +--- Stop Module: scf at Fri Oct 7 14:40:53 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:40:53 2016 +--- Stop Module: alaska at Fri Oct 7 14:40:55 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:40:55 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + 3 -188.70197622 0.01198660 0.034911 0.022818 dEdx003 0.064913 nrc003 -188.70361899 RS-RFO MSP 0 + 4 -188.70463318 -0.00265695 0.105104 0.046736 nrc005 -0.192100* nrc004 -188.71402140 RSIRFO MSP 1 + 5 -188.70147855 0.00315463 0.049765 0.022443 nrc007 0.100099 nrc007 -188.70381042 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4526E-01 0.1200E-02 No + 0.1881E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.8184E-01 0.1800E-02 No + 0.2244E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.711989 0.000000 -0.631104 + O1 -0.569025 0.000000 1.723449 + O2 1.432069 0.000000 -1.565084 + H1 -2.476896 0.000000 -1.675036 + H2 1.619508 0.000000 0.825779 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.376768 0.000000 -0.333966 + O1 -0.301115 0.000000 0.912010 + O2 0.757818 0.000000 -0.828207 + H1 -1.310717 0.000000 -0.886391 + H2 0.857007 0.000000 0.436984 + +--- Stop Module: slapaf at Fri Oct 7 14:40:56 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:40:56 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:40:56 2016 +*** +--- Start Module: seward at Fri Oct 7 14:40:56 2016 +--- Stop Module: seward at Fri Oct 7 14:40:57 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:40:58 2016 +--- Stop Module: scf at Fri Oct 7 14:40:59 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:41:00 2016 +--- Stop Module: alaska at Fri Oct 7 14:41:01 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:41:01 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + 3 -188.70197622 0.01198660 0.034911 0.022818 dEdx003 0.064913 nrc003 -188.70361899 RS-RFO MSP 0 + 4 -188.70463318 -0.00265695 0.105104 0.046736 nrc005 -0.192100* nrc004 -188.71402140 RSIRFO MSP 1 + 5 -188.70147855 0.00315463 0.049765 0.022443 nrc007 0.100099 nrc007 -188.70381042 RSIRFO MSP 1 + 6 -188.70427472 -0.00279617 0.019969 0.006959 nrc007 0.038049 nrc007 -188.70462297 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1985E-01 0.1200E-02 No + 0.7547E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3454E-01 0.1800E-02 No + 0.6959E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.722848 0.000000 -0.620500 + O1 -0.588637 0.000000 1.727753 + O2 1.427362 0.000000 -1.569473 + H1 -2.476258 0.000000 -1.685092 + H2 1.654047 0.000000 0.825316 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.382515 0.000000 -0.328355 + O1 -0.311493 0.000000 0.914288 + O2 0.755328 0.000000 -0.830529 + H1 -1.310379 0.000000 -0.891712 + H2 0.875284 0.000000 0.436738 + +--- Stop Module: slapaf at Fri Oct 7 14:41:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:41:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:41:02 2016 +*** +--- Start Module: seward at Fri Oct 7 14:41:03 2016 +--- Stop Module: seward at Fri Oct 7 14:41:04 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:41:04 2016 +--- Stop Module: scf at Fri Oct 7 14:41:05 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:41:06 2016 +--- Stop Module: alaska at Fri Oct 7 14:41:07 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:41:07 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + 3 -188.70197622 0.01198660 0.034911 0.022818 dEdx003 0.064913 nrc003 -188.70361899 RS-RFO MSP 0 + 4 -188.70463318 -0.00265695 0.105104 0.046736 nrc005 -0.192100* nrc004 -188.71402140 RSIRFO MSP 1 + 5 -188.70147855 0.00315463 0.049765 0.022443 nrc007 0.100099 nrc007 -188.70381042 RSIRFO MSP 1 + 6 -188.70427472 -0.00279617 0.019969 0.006959 nrc007 0.038049 nrc007 -188.70462297 RSIRFO MSP 1 + 7 -188.70452901 -0.00025428 0.004352 0.001830 nrc001 0.009402 nrc005 -188.70454785 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4467E-02 0.1200E-02 No + 0.1645E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.7771E-02 0.1800E-02 No + 0.1830E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.722736 0.000000 -0.620981 + O1 -0.588309 0.000000 1.727009 + O2 1.424626 0.000000 -1.574998 + H1 -2.476300 0.000000 -1.685752 + H2 1.656386 0.000000 0.832727 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.382456 0.000000 -0.328609 + O1 -0.311320 0.000000 0.913894 + O2 0.753880 0.000000 -0.833453 + H1 -1.310402 0.000000 -0.892062 + H2 0.876522 0.000000 0.440660 + +--- Stop Module: slapaf at Fri Oct 7 14:41:08 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:41:08 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:41:08 2016 +*** +--- Start Module: seward at Fri Oct 7 14:41:09 2016 +--- Stop Module: seward at Fri Oct 7 14:41:10 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:41:10 2016 +--- Stop Module: scf at Fri Oct 7 14:41:11 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:41:12 2016 +--- Stop Module: alaska at Fri Oct 7 14:41:13 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:41:13 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + 3 -188.70197622 0.01198660 0.034911 0.022818 dEdx003 0.064913 nrc003 -188.70361899 RS-RFO MSP 0 + 4 -188.70463318 -0.00265695 0.105104 0.046736 nrc005 -0.192100* nrc004 -188.71402140 RSIRFO MSP 1 + 5 -188.70147855 0.00315463 0.049765 0.022443 nrc007 0.100099 nrc007 -188.70381042 RSIRFO MSP 1 + 6 -188.70427472 -0.00279617 0.019969 0.006959 nrc007 0.038049 nrc007 -188.70462297 RSIRFO MSP 1 + 7 -188.70452901 -0.00025428 0.004352 0.001830 nrc001 0.009402 nrc005 -188.70454785 RSIRFO MSP 1 + 8 -188.70453654 -0.00000753 0.001504 0.000563 nrc001 -0.002415 nrc006 -188.70453774 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1120E-02 0.1200E-02 Yes + 0.5685E-03 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1519E-02 0.1800E-02 Yes + 0.5631E-03 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.723471 0.000000 -0.619697 + O1 -0.589067 0.000000 1.727255 + O2 1.424270 0.000000 -1.574993 + H1 -2.475823 0.000000 -1.686637 + H2 1.657758 0.000000 0.832075 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.382844 0.000000 -0.327929 + O1 -0.311721 0.000000 0.914024 + O2 0.753691 0.000000 -0.833450 + H1 -1.310149 0.000000 -0.892530 + H2 0.877248 0.000000 0.440315 + +--- Stop Module: slapaf at Fri Oct 7 14:41:13 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 14:41:14 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 6 seconds +--- Start Module: auto at Fri Oct 7 14:41:14 2016 +*** +--- Start Module: seward at Fri Oct 7 14:41:14 2016 +--- Stop Module: seward at Fri Oct 7 14:41:15 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:41:16 2016 +--- Stop Module: scf at Fri Oct 7 14:41:17 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 14:41:18 2016 +--- Stop Module: alaska at Fri Oct 7 14:41:19 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:41:20 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -188.74538107 0.00000000 0.058857 0.035159 dEdx002 -0.143215 nrc007 -188.74740459 RS-RFO None 0 + 2 -188.71396282 0.03141825 0.065390 0.058165 dEdx003 0.082382 nrc003 -188.71673307 RS-RFO MSP 0 + 3 -188.70197622 0.01198660 0.034911 0.022818 dEdx003 0.064913 nrc003 -188.70361899 RS-RFO MSP 0 + 4 -188.70463318 -0.00265695 0.105104 0.046736 nrc005 -0.192100* nrc004 -188.71402140 RSIRFO MSP 1 + 5 -188.70147855 0.00315463 0.049765 0.022443 nrc007 0.100099 nrc007 -188.70381042 RSIRFO MSP 1 + 6 -188.70427472 -0.00279617 0.019969 0.006959 nrc007 0.038049 nrc007 -188.70462297 RSIRFO MSP 1 + 7 -188.70452901 -0.00025428 0.004352 0.001830 nrc001 0.009402 nrc005 -188.70454785 RSIRFO MSP 1 + 8 -188.70453654 -0.00000753 0.001504 0.000563 nrc001 -0.002415 nrc006 -188.70453774 RSIRFO MSP 1 + 9 -188.70453694 -0.00000040 0.000304 0.000104 nrc001 -0.000450 nrc005 -188.70453699 RSIRFO MSP 1 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2320E-03 0.1200E-02 Yes + 0.1148E-03 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3222E-03 0.1800E-02 Yes + 0.1037E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 9 iterations to a Transition State Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + C -0.723527 0.000000 -0.619435 + O1 -0.588938 0.000000 1.727332 + O2 1.424047 0.000000 -1.575112 + H1 -2.475589 0.000000 -1.686858 + H2 1.657674 0.000000 0.832076 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.382874 0.000000 -0.327791 + O1 -0.311652 0.000000 0.914065 + O2 0.753573 0.000000 -0.833513 + H1 -1.310025 0.000000 -0.892647 + H2 0.877203 0.000000 0.440316 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 2.350623 0.000000 + 3 O2 2.350615 3.867589 0.000000 + 4 H1 2.051612 3.900788 3.901237 0.000000 + 5 H2 2.788728 2.418418 2.418498 4.840340 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 H1 5 H2 + 1 C 0.000000 + 2 O1 1.243896 0.000000 + 3 O2 1.243892 2.046640 0.000000 + 4 H1 1.085666 2.064208 2.064446 0.000000 + 5 H2 1.475731 1.279772 1.279814 2.561398 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 3 O2 110.71 + 2 O1 1 C 4 H1 124.63 + 2 O1 1 C 5 H2 55.35 + 3 O2 1 C 4 H1 124.66 + 3 O2 1 C 5 H2 55.35 + 4 H1 1 C 5 H2 179.99 + 1 C 2 O1 5 H2 71.56 + 1 C 3 O2 5 H2 71.55 + 1 C 5 H2 2 O1 53.09 + 1 C 5 H2 3 O2 53.09 + 2 O1 5 H2 3 O2 106.18 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 O2 1 C 2 O1 5 H2 110.71 71.56 0.00 + 4 H1 1 C 2 O1 5 H2 124.63 71.56 -180.00 + 2 O1 1 C 3 O2 5 H2 110.71 71.55 0.00 + 4 H1 1 C 3 O2 5 H2 124.66 71.55 -180.00 + 2 O1 1 C 5 H2 3 O2 55.35 53.09 -180.00 + 1 C 2 O1 5 H2 3 O2 71.56 106.18 0.00 + 1 C 3 O2 5 H2 2 O1 71.55 106.18 0.00 + 2 O1 5 H2 1 C 3 O2 53.09 55.35 -180.00 + 2 O1 5 H2 1 C 4 H1 53.09 179.99 0.00 + 3 O2 5 H2 1 C 4 H1 53.09 179.99 -180.00 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.2202 + + + ********************************************************* + * The Cartesian Reaction vector * + ********************************************************* + ATOM X Y Z + C 0.075374 0.000000 -0.126451 + O1 0.324394 0.000000 -0.086986 + O2 -0.076453 0.000000 -0.351536 + H1 -0.022521 0.000000 0.037960 + H2 -0.300793 0.000000 0.527012 + + + Observe that the harmonic oscillator analysis is only valid at stationary poin + ts! + + Note that rotational and translation degrees have been automatically removed. + + + Harmonic frequencies in cm-1 + + 1 2 3 4 5 6 + + Freq. i1173.52 446.45 1308.05 1459.90 2516.42 3692.42 + + C x 0.01456 -0.00866 -0.15674 0.14313 0.03788 -0.10938 + C z -0.05593 -0.01171 0.06469 0.10946 -0.18667 -0.04967 + O1 x 0.03227 0.11414 0.03625 -0.05887 0.01151 0.01443 + O1 z 0.07144 -0.13350 -0.05481 -0.08081 0.06054 -0.00343 + O2 x -0.07820 -0.08896 0.05354 -0.09116 -0.04687 0.01166 + O2 z 0.01836 0.12722 0.02499 0.00304 0.07400 0.00588 + H1 x 0.47112 -0.03751 -0.19389 0.20815 -0.32594 0.73294 + H1 z -0.72254 0.01822 -0.29125 0.12304 0.24101 0.50013 + H2 x 0.08454 -0.25899 0.63522 0.46866 0.43625 0.15534 + H2 z -0.03679 0.22093 -0.00573 -0.19208 -0.15355 0.05248 + + + 7 + + Freq. 4299.17 + + C x 0.03808 + C z -0.01681 + O1 x -0.01241 + O1 z 0.01572 + O2 x -0.02807 + O2 z -0.06140 + H1 x -0.05059 + H1 z 0.01252 + H2 x 0.23946 + H2 z 0.91260 + + +--- Stop Module: slapaf at Fri Oct 7 14:41:20 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 14:41:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 14:41:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:41:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 73.38800869 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 38 14 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:22 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.38287 0.00000 -0.32779 + 2 O1 -0.31165 0.00000 0.91406 + 3 O2 0.75357 0.00000 -0.83351 + 4 H1 -1.31003 0.00000 -0.89265 + 5 H2 0.87720 0.00000 0.44032 + -------------------------------------------- + Nuclear repulsion energy = 73.388009 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 10 2 + Secondary orbitals 28 12 + Deleted orbitals 0 0 + Total number of orbitals 38 14 + Number of basis functions 38 14 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -188.70453697 -404.31180522 142.21925955 0.00E+00 0.55E-04 0.43E-04 0.80E+01 0.93E+02 NoneDa 0. + 2 -188.70453700 -404.31208214 142.21953644 -0.29E-07* 0.32E-04 0.15E-04 0.97E-03 0.15E-02 Damp 1. + 3 -188.70453701 -404.31196328 142.21941758 -0.25E-08* 0.24E-04* 0.15E-04 0.23E-03 0.53E-03 QNRc2D 1. + 4 -188.70453701 -404.31199847 142.21945278 -0.42E-09 0.10E-04 0.64E-05 0.96E-04 0.20E-03 QNRc2D 1. + + Convergence after 4 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -188.7045370056 + One-electron energy -404.3119984743 + Two-electron energy 142.2194527760 + Nuclear repulsion energy 73.3880086927 + Kinetic energy (interpolated) 188.7295723521 + Virial theorem 0.9998673480 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000063821 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.5862 -20.5861 -11.4101 -1.5263 -1.3473 -0.8750 -0.7555 -0.6682 -0.5811 -0.4752 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0001 -0.0003 -1.0010 0.0134 0.0000 -0.0006 -0.0159 0.0000 0.0069 0.0000 + 2 C 2s 0.0003 -0.0010 -0.0068 -0.4894 0.0000 -0.6305 -0.3258 0.0000 0.0210 0.0000 + 3 C *s 0.0009 -0.0026 0.0030 0.2174 0.0000 0.1602 0.1627 0.0000 0.0055 0.0000 + 4 C 2px 0.0001 -0.0001 -0.0011 -0.1797 -0.1908 0.2889 -0.3029 0.3001 0.3861 -0.0385 + 5 C *px 0.0012 -0.0014 -0.0012 0.0883 0.0737 -0.0881 0.1256 -0.1245 -0.0620 0.0602 + 6 C 2pz 0.0000 -0.0001 -0.0007 -0.1095 0.3131 0.1761 -0.1846 -0.4922 0.2354 0.0631 + 7 C *pz -0.0009 -0.0014 -0.0007 0.0538 -0.1209 -0.0537 0.0765 0.2042 -0.0378 -0.0988 + 8 C *d0 0.0006 0.0003 -0.0005 -0.0151 0.0431 -0.0076 0.0068 -0.0251 0.0333 0.0398 + 9 C *d1+ 0.0004 0.0000 -0.0004 0.0118 0.0257 0.0112 -0.0260 -0.0150 -0.0624 0.0237 + 10 C *d2+ -0.0004 -0.0001 -0.0013 -0.0141 -0.0249 -0.0017 -0.0151 0.0145 -0.0068 -0.0230 + 11 O1 1s -0.4519 -0.8929 0.0000 0.0071 -0.0091 0.0002 -0.0013 -0.0007 0.0019 -0.0050 + 12 O1 2s -0.0016 -0.0033 -0.0010 -0.5236 0.6231 0.1764 0.3374 0.2137 0.0647 -0.0182 + 13 O1 *s 0.0017 0.0052 0.0023 0.0496 -0.0336 0.0261 0.0801 0.0942 -0.0291 0.0407 + 14 O1 2px -0.0001 -0.0004 0.0000 -0.0383 -0.0119 0.2196 -0.2615 0.1981 -0.4024 0.6280 + 15 O1 *px -0.0002 0.0007 0.0003 0.0071 0.0060 -0.0237 0.0074 0.0073 -0.0056 0.0384 + 16 O1 2pz 0.0013 0.0021 0.0005 0.1536 -0.1063 0.1563 0.4143 0.5040 -0.2175 -0.2744 + 17 O1 *pz -0.0012 -0.0027 -0.0014 -0.0390 0.0299 -0.0092 -0.0266 -0.0216 0.0279 -0.0127 + 18 O1 *d0 -0.0001 -0.0001 0.0000 -0.0118 0.0076 -0.0101 -0.0137 -0.0199 0.0139 0.0050 + 19 O1 *d1+ 0.0001 0.0000 -0.0001 0.0025 0.0016 -0.0092 0.0096 -0.0078 0.0043 -0.0164 + 20 O1 *d2+ 0.0001 0.0000 0.0000 -0.0009 0.0019 0.0039 -0.0011 0.0016 -0.0082 0.0043 + 21 O2 1s 0.8929 -0.4520 0.0000 0.0071 0.0091 0.0002 -0.0013 0.0007 0.0019 0.0050 + 22 O2 2s 0.0033 -0.0017 -0.0010 -0.5237 -0.6231 0.1763 0.3374 -0.2137 0.0648 0.0182 + 23 O2 *s -0.0044 0.0032 0.0023 0.0496 0.0336 0.0261 0.0801 -0.0942 -0.0290 -0.0407 + 24 O2 2px -0.0019 0.0007 0.0004 0.1190 0.0999 0.2395 0.2486 -0.5389 -0.3775 -0.0438 + 25 O2 *px 0.0021 -0.0010 -0.0011 -0.0314 -0.0294 -0.0190 -0.0203 0.0158 0.0222 -0.0063 + 26 O2 2pz 0.0013 -0.0006 -0.0002 -0.1044 -0.0381 0.1236 -0.4223 0.0546 -0.2580 -0.6839 + 27 O2 *pz -0.0013 0.0013 0.0009 0.0242 0.0084 -0.0168 0.0188 -0.0164 -0.0177 -0.0399 + 28 O2 *d0 0.0000 0.0000 0.0001 -0.0002 0.0012 0.0110 -0.0049 -0.0103 -0.0112 -0.0136 + 29 O2 *d1+ -0.0001 0.0000 0.0000 0.0094 0.0037 0.0033 0.0148 -0.0102 -0.0106 0.0113 + 30 O2 *d2+ 0.0000 0.0000 0.0000 -0.0075 -0.0070 -0.0083 -0.0062 0.0158 0.0063 0.0007 + 31 H1 1s -0.0001 0.0002 0.0010 -0.0592 0.0000 -0.5273 0.1120 -0.0001 -0.5058 0.0000 + 32 H1 *s 0.0002 -0.0005 -0.0023 0.0387 0.0000 0.2180 -0.0201 0.0000 0.1563 0.0000 + 33 H1 *px -0.0003 0.0000 0.0005 -0.0090 -0.0044 -0.0287 0.0072 0.0061 -0.0129 -0.0042 + 34 H1 *pz 0.0004 0.0002 0.0003 -0.0055 0.0072 -0.0175 0.0044 -0.0101 -0.0078 0.0069 + 35 H2 1s 0.0004 -0.0013 0.0001 -0.1618 0.0000 0.2473 -0.2173 -0.0001 -0.4152 0.0000 + 36 H2 *s -0.0002 0.0007 0.0003 0.0826 0.0000 -0.0805 0.1365 0.0000 0.0417 0.0000 + 37 H2 *px 0.0000 0.0001 -0.0005 0.0162 -0.0095 -0.0121 0.0198 -0.0115 0.0102 -0.0249 + 38 H2 *pz -0.0001 0.0000 -0.0003 0.0099 0.0155 -0.0074 0.0121 0.0189 0.0062 0.0409 + + Orbital 11 12 13 14 15 + Energy 0.1832 0.2207 0.3749 0.4426 0.6043 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.0236 0.0213 0.0000 -0.1399 0.1931 + 2 C 2s 0.1730 -0.1649 0.0001 -0.1905 0.8215 + 3 C *s 0.7900 -1.1766 -0.0004 2.7953 -1.7135 + 4 C 2px -0.2677 0.1721 -0.1184 0.1045 0.3850 + 5 C *px -0.8812 0.1899 -0.9383 1.7778 -1.2031 + 6 C 2pz -0.1632 0.1049 0.1942 0.0637 0.2347 + 7 C *pz -0.5369 0.1156 1.5386 1.0842 -0.7333 + 8 C *d0 -0.0071 0.0066 0.0202 0.0006 -0.0251 + 9 C *d1+ -0.0011 -0.0354 0.0121 -0.0370 -0.0337 + 10 C *d2+ -0.0135 -0.0251 -0.0117 -0.0371 -0.0782 + 11 O1 1s -0.0028 0.0083 0.0472 0.0626 0.0226 + 12 O1 2s -0.1190 -0.1073 -0.0752 -0.0353 0.1784 + 13 O1 *s -0.0121 -0.2298 -1.0770 -1.4228 0.1540 + 14 O1 2px -0.1258 -0.2841 0.2003 0.1198 0.2772 + 15 O1 *px -0.0302 -0.2381 0.2229 -0.1179 -0.0101 + 16 O1 2pz 0.0213 -0.1017 0.1041 0.1974 -0.0902 + 17 O1 *pz -0.0445 -0.0728 0.3283 0.6292 -0.0649 + 18 O1 *d0 -0.0017 -0.0040 -0.0183 -0.0142 0.0362 + 19 O1 *d1+ 0.0088 0.0034 0.0035 0.0017 0.0176 + 20 O1 *d2+ 0.0019 0.0034 0.0039 -0.0228 -0.0342 + 21 O2 1s -0.0028 0.0083 -0.0472 0.0626 0.0226 + 22 O2 2s -0.1190 -0.1073 0.0752 -0.0353 0.1784 + 23 O2 *s -0.0120 -0.2299 1.0774 -1.4223 0.1540 + 24 O2 2px -0.0386 -0.2205 -0.1844 0.2303 0.0468 + 25 O2 *px -0.0534 -0.1738 -0.3942 0.5050 -0.0623 + 26 O2 2pz -0.1215 -0.2059 -0.1304 0.0159 0.2877 + 27 O2 *pz -0.0064 -0.1783 -0.0475 -0.3931 0.0207 + 28 O2 *d0 -0.0046 0.0006 -0.0035 -0.0142 -0.0425 + 29 O2 *d1+ 0.0071 0.0062 -0.0165 0.0017 -0.0293 + 30 O2 *d2+ 0.0035 0.0007 0.0087 -0.0228 0.0113 + 31 H1 1s -0.1462 -0.1742 0.0004 -0.5506 0.0727 + 32 H1 *s -1.9429 1.3082 -0.0007 1.1322 -0.3751 + 33 H1 *px -0.0117 0.0186 -0.0215 0.0180 0.0040 + 34 H1 *pz -0.0071 0.0114 0.0352 0.0109 0.0024 + 35 H2 1s 0.1938 0.3146 0.0001 -0.5010 -1.8742 + 36 H2 *s 1.0358 1.0687 0.0002 -0.5144 2.5925 + 37 H2 *px -0.0006 -0.0117 -0.0119 -0.0144 -0.0923 + 38 H2 *pz -0.0004 -0.0072 0.0195 -0.0088 -0.0562 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 2 3 4 + Energy -0.6495 -0.4761 0.1606 0.6332 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 C 2py -0.4810 0.0000 -0.7231 1.5027 + 2 C *py 0.0632 0.0000 -0.4290 -1.8687 + 3 C *d2- -0.0389 -0.0363 0.0252 0.0472 + 4 C *d1- -0.0237 0.0595 0.0154 0.0288 + 5 O1 2py -0.5150 0.6536 0.4037 0.0207 + 6 O1 *py 0.0028 0.0590 0.2246 0.1153 + 7 O1 *d2- -0.0025 0.0030 0.0061 0.0003 + 8 O1 *d1- 0.0222 -0.0175 0.0096 -0.0345 + 9 O2 2py -0.5151 -0.6535 0.4037 0.0207 + 10 O2 *py 0.0028 -0.0590 0.2246 0.1153 + 11 O2 *d2- 0.0186 0.0142 0.0114 -0.0306 + 12 O2 *d1- -0.0124 -0.0107 0.0010 0.0161 + 13 H1 *py -0.0114 0.0000 -0.0373 0.0326 + 14 H2 *py -0.0207 0.0000 0.0172 0.0063 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C O1 O2 H1 H2 + 1s 2.0021 2.0016 2.0016 1.2800 0.7704 + 2s 1.4629 1.8165 1.8164 0.0000 0.0000 + 2px 1.1190 1.6061 1.3984 0.0000 0.0000 + 2pz 1.0319 1.4338 1.6414 0.0000 0.0000 + 2py 0.6974 1.5784 1.5784 0.0000 0.0000 + *s -0.4639 -0.0338 -0.0338 -0.4014 -0.1692 + *px -0.2628 0.0166 -0.0760 0.0197 0.0332 + *pz -0.2056 -0.0834 0.0092 0.0094 0.0516 + *py -0.0872 0.0615 0.0615 0.0029 0.0099 + *d2+ 0.0233 0.0010 0.0052 0.0000 0.0000 + *d1+ 0.0896 0.0036 0.0058 0.0000 0.0000 + *d0 0.0649 0.0107 0.0043 0.0000 0.0000 + *d1- 0.0531 0.0053 0.0014 0.0000 0.0000 + *d2- 0.0336 0.0000 0.0039 0.0000 0.0000 + Total 5.5582 8.4177 8.4176 0.9106 0.6959 + + N-E 0.4418 -0.4177 -0.4176 0.0894 0.3041 + + Total electronic charge= 24.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -1.2062 Y= 0.0000 Z= -0.7352 Total= 1.4126 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0443 0.0000 -0.0674 + XX= -15.5487 XY= 0.0000 XZ= 4.3853 YY= -16.5525 + YZ= 0.0000 ZZ= -20.0711 + In traceless form (Debye*Ang) + XX= 2.7631 XY= 0.0000 XZ= 6.5780 YY= 1.2575 + YZ= 0.0000 ZZ= -4.0205 +--- Stop Module: last_energy at Fri Oct 7 14:41:23 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 14:41:23 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:41:23 2016 /rc=0 --- diff --git a/test/examples/test051.input.out b/test/examples/test051.input.out new file mode 100644 index 0000000000000000000000000000000000000000..0f297e520d1cb99889340f762424bfe006704b21 --- /dev/null +++ b/test/examples/test051.input.out @@ -0,0 +1,1643 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test051.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test051.input.19943 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:41:24 2016 + +++ --------- Input file --------- + + &GATEWAY + coord + 3 + O 0.000000 0.000000 0.000000 + H1 0.587700 0.759100 0.000000 + H2 0.587700 -0.759100 0.000000 + basis + ANO-RCC-MB + &SEWARD + &SCF + Title + H2O molecule in minimal basis set. + >>COPY $Project.ScfOrb INP1 + >>COPY $Project.RunFile RUNFIL1 + >>RM $Project.RunFile + &GATEWAY + coord + 3 + O 0.000000 0.000000 0.000000 + H1 0.587700 0.759100 0.000000 + H2 0.587700 -0.759100 0.000000 + basis + ANO-RCC-VTZP + &SEWARD + &SCF + Title + H2O molecule in DZP basis set. + >>COPY $Project.RunFile RUNFIL2 + >>COPY INP1 INPORB + >>RM $Project.RunFile + &EXPBAS + >>COPY $Project.ExpOrb INPORB + &GATEWAY + coord + 3 + O 0.000000 0.000000 0.000000 + H1 0.587700 0.759100 0.000000 + H2 0.587700 -0.759100 0.000000 + basis + ANO-RCC-VTZP + &SEWARD + &SCF + Title + H2O molecule in DZP basis set with start vectors. + LumOrb + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 14:41:24 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:41:24 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Found SYMMETRY generators: yz z + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the x-axis + Reflection in the xy-plane + + + Character Table for C2v + + E C2(x) s(xy) s(xz) + a1 1 1 1 1 x + b2 1 -1 1 -1 y, xy, Rz + a2 1 1 -1 -1 yz, Rx, I + b1 1 -1 -1 1 z, xz, Ry + + Basis set label:O.ANO-RCC...2S1P. + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 2 X + p 9 1 X + Basis set label:H.ANO-RCC...1S. + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H1 1.110592 1.434491 0.000000 0.587700 0.759100 0.000000 + 3 H1 1.110592 -1.434491 0.000000 0.587700 -0.759100 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O1 2 H1 3 H1 + 1 O1 0.000000 + 2 H1 1.814161 0.000000 + 3 H1 1.814161 2.868982 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O1 2 H1 3 H1 + 1 O1 0.000000 + 2 H1 0.960013 0.000000 + 3 H1 0.960013 1.518200 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 O1 3 H1 104.51 + 1 O1 2 H1 3 H1 37.75 + 1 O1 3 H1 2 H1 37.75 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 18.01056 + + Center of mass + X Y Z + 0.12429 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + -0.12429 0.00000 0.00000 15.99491 + 0.98630 1.43449 0.00000 1.00782 + 0.98630 -1.43449 0.00000 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.7561E+04 + Y 0.0000E+00 0.4025E+04 + Z 0.0000E+00 0.0000E+00 0.1159E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.1159E+05 0.7561E+04 0.4025E+04 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.1000E+01 0.0000E+00 + Y 0.0000E+00 0.0000E+00 0.1000E+01 + Z 0.1000E+01 0.0000E+00 0.0000E+00 + + The Rotational Constants + (cm-1) (GHz) + 9.472 283.959 + 14.514 435.115 + 27.266 817.403 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -0.433 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 23.986 + E(J= 1,kappa= 0) = 36.737 + E(J= 1,kappa= 1) = 41.779 + + E(J= 2,kappa=-2) = 70.733 + E(J= 2,kappa=-1) = 79.667 + E(J= 2,kappa= 0) = 94.793 + E(J= 2,kappa= 1) = 133.048 + E(J= 2,kappa= 2) = 134.272 + + E(J= 3,kappa=-3) = 138.206 + E(J= 3,kappa=-2) = 143.370 + E(J= 3,kappa=-1) = 173.430 + E(J= 3,kappa= 0) = 205.005 + E(J= 3,kappa= 1) = 210.714 + E(J= 3,kappa= 2) = 282.060 + E(J= 3,kappa= 3) = 282.252 + + E(J= 4,kappa=-4) = 224.715 + E(J= 4,kappa=-3) = 227.252 + E(J= 4,kappa=-2) = 276.374 + E(J= 4,kappa=-1) = 299.983 + E(J= 4,kappa= 0) = 315.100 + E(J= 4,kappa= 1) = 379.980 + E(J= 4,kappa= 2) = 381.279 + E(J= 4,kappa= 3) = 485.187 + E(J= 4,kappa= 4) = 485.212 + + E(J= 5,kappa=-5) = 329.688 + E(J= 5,kappa=-4) = 330.802 + E(J= 5,kappa=-3) = 401.610 + E(J= 5,kappa=-2) = 417.206 + E(J= 5,kappa=-1) = 447.084 + E(J= 5,kappa= 0) = 502.506 + E(J= 5,kappa= 1) = 507.325 + E(J= 5,kappa= 2) = 607.822 + E(J= 5,kappa= 3) = 608.041 + E(J= 5,kappa= 4) = 742.782 + E(J= 5,kappa= 5) = 742.785 + + + + Nuclear Potential Energy 9.16806053 au + +--- Stop Module: gateway at Fri Oct 7 14:41:24 2016 /rc=0 --- +--- Start Module: seward at Fri Oct 7 14:41:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:41:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Relativistic Douglas-Kroll-Hess integrals: + - Parametrization : EXP + - DKH order of Hamiltonian: 2 + - DKH order of Properties : 0 + - multipole moment operators + - electric potential operators + - contact operators + Atomic mean-field integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 9.16806053 au + + + Basis set specifications : + Symmetry species a1 b2 a2 b1 + Basis functions 4 2 0 1 + +--- Stop Module: seward at Fri Oct 7 14:41:26 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:41:26 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:26 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:25 2016 + + + Title: + H2O molecule in minimal basis set. + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O1 0.00000 0.00000 0.00000 + 2 H1 0.58770 0.75910 0.00000 + 3 H1 0.58770 -0.75910 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.168061 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b2 a2 b1 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 0 1 + Secondary orbitals 1 1 0 0 + Deleted orbitals 0 0 0 0 + Total number of orbitals 4 2 0 1 + Number of basis functions 4 2 0 1 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.94392220 -122.87535762 37.76337488 0.00E+00 0.16E+00* 0.14E+00* 0.42E+01 0.20E+02 NoneDa 0. + 2 -75.99284216 -122.79689435 37.63599166 -0.49E-01* 0.44E-01* 0.40E-01* 0.56E+00 0.18E+00 Damp 0. + 3 -75.99627290 -122.79080454 37.62647111 -0.34E-02* 0.78E-02* 0.40E-01* 0.29E-01 0.44E-01 QNRc2D 0. + 4 -75.99651380 -122.78926838 37.62469405 -0.24E-03* 0.28E-02* 0.27E-02* 0.21E-02 0.11E-02 QNRc2D 0. + 5 -75.99653218 -122.78892162 37.62432891 -0.18E-04* 0.24E-03* 0.12E-03 0.27E-03 0.71E-04 QNRc2D 0. + 6 -75.99653224 -122.78902716 37.62443438 -0.66E-07* 0.33E-05 0.18E-05 0.28E-04 0.83E-05 QNRc2D 0. + 7 -75.99653224 -122.78902168 37.62442891 -0.13E-10 0.17E-06 0.97E-07 0.35E-06 0.10E-06 QNRc2D 0. + + Convergence after 7 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -75.9965322435 + One-electron energy -122.7890216825 + Two-electron energy 37.6244289068 + Nuclear repulsion energy 9.1680605322 + Kinetic energy (interpolated) 76.6340214890 + Virial theorem 0.9916813808 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000971 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -20.5619 -1.3702 -0.5844 0.4202 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 O1 1s -1.0001 -0.0158 -0.0254 0.1024 + 2 O1 2s -0.0016 0.8434 -0.4462 0.9316 + 3 O1 2px -0.0020 0.1553 0.8382 0.6959 + 4 H1 1s 0.0013 0.1702 0.2780 -1.1826 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 + Energy -0.7121 0.5936 + Occ. No. 2.0000 0.0000 + + 1 O1 2py -0.6651 1.0460 + 2 H1 1s -0.5507 -1.4103 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 + Energy -0.5414 + Occ. No. 2.0000 + + 1 O1 2pz 1.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 H1 + 1s 2.0003 0.6320 + 2s 1.8490 0.0000 + 2px 1.6478 0.0000 + 2pz 2.0000 0.0000 + 2py 1.2390 0.0000 + Total 8.7361 0.6320 + + N-E -0.7361 0.3680 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + O1 H1 + Nuclear 8.0000 1.0000 + Electronic -8.5444 -0.7278 + + Total -0.5444 0.2722 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + O1 :E H1 :E 1.000 | O1 :E H1 :y 1.000 + ------------------------------------------------------------------------------------- + NBO located 6.000 core electrons. + NBO located 4.000 electrons involved in 2 bonds. + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 2.2079 Y= 0.0000 Z= 0.0000 Total= 2.2079 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0658 0.0000 0.0000 + XX= -6.6036 XY= 0.0000 XZ= 0.0000 YY= -5.4398 + YZ= 0.0000 ZZ= -7.8564 + In traceless form (Debye*Ang) + XX= 0.0445 XY= 0.0000 XZ= 0.0000 YY= 1.7902 + YZ= 0.0000 ZZ= -1.8348 + +--- Stop Module: scf at Fri Oct 7 14:41:27 2016 /rc=0 --- +*** +--- Start Module: gateway at Fri Oct 7 14:41:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:41:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Found SYMMETRY generators: yz z + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the x-axis + Reflection in the xy-plane + + + Character Table for C2v + + E C2(x) s(xy) s(xz) + a1 1 1 1 1 x + b2 1 -1 1 -1 y, xy, Rz + a2 1 1 -1 -1 yz, Rx, I + b1 1 -1 -1 1 z, xz, Ry + + Basis set label:O.ANO-RCC...4S3P2D1F. + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + f 3 1 X + Basis set label:H.ANO-RCC...3S2P1D. + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H1 1.110592 1.434491 0.000000 0.587700 0.759100 0.000000 + 3 H1 1.110592 -1.434491 0.000000 0.587700 -0.759100 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O1 2 H1 3 H1 + 1 O1 0.000000 + 2 H1 1.814161 0.000000 + 3 H1 1.814161 2.868982 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O1 2 H1 3 H1 + 1 O1 0.000000 + 2 H1 0.960013 0.000000 + 3 H1 0.960013 1.518200 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 O1 3 H1 104.51 + 1 O1 2 H1 3 H1 37.75 + 1 O1 3 H1 2 H1 37.75 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 18.01056 + + Center of mass + X Y Z + 0.12429 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + -0.12429 0.00000 0.00000 15.99491 + 0.98630 1.43449 0.00000 1.00782 + 0.98630 -1.43449 0.00000 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.7561E+04 + Y 0.0000E+00 0.4025E+04 + Z 0.0000E+00 0.0000E+00 0.1159E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.1159E+05 0.7561E+04 0.4025E+04 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.1000E+01 0.0000E+00 + Y 0.0000E+00 0.0000E+00 0.1000E+01 + Z 0.1000E+01 0.0000E+00 0.0000E+00 + + The Rotational Constants + (cm-1) (GHz) + 9.472 283.959 + 14.514 435.115 + 27.266 817.403 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -0.433 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 23.986 + E(J= 1,kappa= 0) = 36.737 + E(J= 1,kappa= 1) = 41.779 + + E(J= 2,kappa=-2) = 70.733 + E(J= 2,kappa=-1) = 79.667 + E(J= 2,kappa= 0) = 94.793 + E(J= 2,kappa= 1) = 133.048 + E(J= 2,kappa= 2) = 134.272 + + E(J= 3,kappa=-3) = 138.206 + E(J= 3,kappa=-2) = 143.370 + E(J= 3,kappa=-1) = 173.430 + E(J= 3,kappa= 0) = 205.005 + E(J= 3,kappa= 1) = 210.714 + E(J= 3,kappa= 2) = 282.060 + E(J= 3,kappa= 3) = 282.252 + + E(J= 4,kappa=-4) = 224.715 + E(J= 4,kappa=-3) = 227.252 + E(J= 4,kappa=-2) = 276.374 + E(J= 4,kappa=-1) = 299.983 + E(J= 4,kappa= 0) = 315.100 + E(J= 4,kappa= 1) = 379.980 + E(J= 4,kappa= 2) = 381.279 + E(J= 4,kappa= 3) = 485.187 + E(J= 4,kappa= 4) = 485.212 + + E(J= 5,kappa=-5) = 329.688 + E(J= 5,kappa=-4) = 330.802 + E(J= 5,kappa=-3) = 401.610 + E(J= 5,kappa=-2) = 417.206 + E(J= 5,kappa=-1) = 447.084 + E(J= 5,kappa= 0) = 502.506 + E(J= 5,kappa= 1) = 507.325 + E(J= 5,kappa= 2) = 607.822 + E(J= 5,kappa= 3) = 608.041 + E(J= 5,kappa= 4) = 742.782 + E(J= 5,kappa= 5) = 742.785 + + + + Nuclear Potential Energy 9.16806053 au + +--- Stop Module: gateway at Fri Oct 7 14:41:28 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:41:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:41:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Relativistic Douglas-Kroll-Hess integrals: + - Parametrization : EXP + - DKH order of Hamiltonian: 2 + - DKH order of Properties : 0 + - multipole moment operators + - electric potential operators + - contact operators + Atomic mean-field integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 9.16806053 au + + + Basis set specifications : + Symmetry species a1 b2 a2 b1 + Basis functions 23 17 7 11 + +--- Stop Module: seward at Fri Oct 7 14:41:30 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:41:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:29 2016 + + + Title: + H2O molecule in DZP basis set. + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O1 0.00000 0.00000 0.00000 + 2 H1 0.58770 0.75910 0.00000 + 3 H1 0.58770 -0.75910 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.168061 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b2 a2 b1 + Frozen orbitals 0 0 0 0 + Aufbau 5 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 0 0 0 + Total number of orbitals 23 17 7 11 + Number of basis functions 23 17 7 11 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -74.03935663 -119.83434821 36.62693105 0.00E+00 0.15E+00* 0.86E+00* 0.58E+01 0.47E+02 NoneDa 0. + 2 -74.69920578 -117.98946437 34.12219806 -0.66E+00* 0.75E-01* 0.80E-01* 0.25E+02 0.78E+02 Damp 0. + 3 -75.87600554 -125.43714178 40.39307571 -0.12E+01* 0.29E+00* 0.16E+00* 0.35E+01 0.30E+02 Damp 0. + 4 -76.01601549 -121.05029099 35.86621497 -0.14E+00* 0.18E+00* 0.13E+00* 0.11E+01 0.11E+01 Damp 0. + 5 -76.08623589 -124.36510548 39.11080906 -0.70E-01* 0.11E+00* 0.81E-01* 0.39E+00 0.72E+00 Damp 0. + 6 -76.10701605 -122.30953901 37.03446242 -0.21E-01* 0.63E-01* 0.49E-01* 0.10E+00 0.15E+00 Damp 0. + 7 -76.11520445 -123.44962422 38.16635923 -0.82E-02* 0.34E-01* 0.24E-01* 0.27E-01 0.81E-01 Damp 0. + + Fermi aufbau procedure completed! + nOcc= 3 1 0 1 + + 8 -76.11662609 -122.83501523 37.55032861 -0.14E-02* 0.12E-01* 0.13E-01* 0.46E-02 0.12E-01 Damp 0. + 9 -76.11767085 -123.14616201 37.86043063 -0.10E-02* 0.54E-02* 0.42E-02* 0.76E-03 0.86E-03 Damp 0. + 10 -76.11771366 -123.04083947 37.75506528 -0.43E-04* 0.23E-02* 0.22E-02* 0.21E-03 0.34E-03 Damp 0. + 11 -76.11774414 -123.09438882 37.80858414 -0.30E-04* 0.92E-03* 0.67E-03* 0.56E-04 0.21E-03 Damp 0. + 12 -76.11774556 -123.07561483 37.78980875 -0.14E-05* 0.79E-03* 0.67E-03* 0.34E-04 0.10E-03 QNRc2D 0. + 13 -76.11774661 -123.08317491 37.79736777 -0.10E-05* 0.55E-04* 0.31E-04 0.32E-05 0.62E-05 QNRc2D 0. + 14 -76.11774661 -123.08316822 37.79736108 -0.88E-08* 0.46E-04* 0.14E-04 0.47E-06 0.12E-05 QNRc2D 0. + 15 -76.11774662 -123.08316220 37.79735506 -0.23E-08* 0.15E-05 0.35E-06 0.16E-05 0.29E-05 QNRc2D 0. + 16 -76.11774662 -123.08316179 37.79735464 -0.27E-11 0.82E-07 0.31E-07 0.42E-06 0.11E-05 QNRc2D 0. + + Convergence after 16 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.1177466167 + One-electron energy -123.0831617915 + Two-electron energy 37.7973546426 + Nuclear repulsion energy 9.1680605322 + Kinetic energy (interpolated) 76.4155149647 + Virial theorem 0.9961032999 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000000309 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 + Energy -20.5811 -1.3530 -0.5842 0.0427 0.2550 0.3003 0.3712 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s 0.9997 -0.0289 0.0301 -0.1174 -0.4237 -0.2012 0.2452 + 2 O1 2s -0.0024 0.7737 0.4564 -0.5908 -2.9072 -1.5221 1.5851 + 3 O1 3s -0.0031 -0.0410 0.0835 -0.4207 -1.7928 -0.6819 0.9251 + 4 O1 4s -0.0007 -0.0072 0.0185 -0.0696 -0.3973 -0.1031 0.1802 + 5 O1 2px -0.0002 0.0834 -0.7949 -0.1843 -0.7545 -0.9766 1.2216 + 6 O1 3px -0.0015 -0.0273 0.0205 -0.2556 -1.3594 -0.5932 1.1440 + 7 O1 4px 0.0010 0.0035 0.0073 0.0178 -0.2954 0.0215 0.0641 + 8 O1 3d0 0.0003 -0.0063 0.0207 0.0590 0.1111 0.1078 -0.0800 + 9 O1 4d0 0.0003 0.0021 0.0019 0.0330 0.0755 0.0626 -0.0427 + 10 O1 3d2+ -0.0001 -0.0014 -0.0140 0.0198 0.0259 0.0233 0.1590 + 11 O1 4d2+ 0.0000 0.0005 -0.0025 0.0084 0.0109 0.0171 0.1173 + 12 O1 4f1+ 0.0000 -0.0018 0.0042 0.0069 0.0089 0.0213 -0.0176 + 13 O1 4f3+ -0.0001 -0.0028 0.0034 0.0124 0.0124 0.0350 0.0015 + 14 H1 1s 0.0029 0.2414 -0.3277 0.3704 2.5060 2.0242 -1.3067 + 15 H1 2s 0.0005 -0.0523 0.0313 -0.4961 0.7310 0.0188 -0.3325 + 16 H1 3s -0.0004 0.0303 -0.0087 -0.4137 -0.5151 -0.7010 0.3498 + 17 H1 2px -0.0001 -0.0262 -0.0265 -0.1924 -0.4866 0.0804 -0.6292 + 18 H1 3px -0.0003 0.0064 -0.0067 -0.0755 -0.3039 0.1503 -0.4642 + 19 H1 2py -0.0007 -0.0422 0.0367 -0.2924 -0.7066 0.1198 1.1549 + 20 H1 3py -0.0003 0.0074 -0.0025 -0.1190 -0.3980 0.2022 0.7186 + 21 H1 3d2- -0.0003 0.0079 0.0027 0.0246 -0.0078 0.0204 0.0017 + 22 H1 3d0 0.0001 -0.0050 0.0012 -0.0146 0.0045 -0.0238 0.0057 + 23 H1 3d2+ 0.0000 -0.0035 0.0069 -0.0095 0.0029 -0.0059 0.0945 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 3 4 + Energy -0.7161 0.0673 0.2903 0.3933 + Occ. No. 2.0000 0.0000 0.0000 0.0000 + + 1 O1 2py 0.6524 -0.7421 -1.3762 -2.0395 + 2 O1 3py -0.0755 -0.7637 -1.6061 -2.7547 + 3 O1 4py -0.0002 -0.1251 0.0344 -0.4954 + 4 O1 3d2- 0.0354 -0.0511 -0.2967 -0.2652 + 5 O1 4d2- -0.0006 -0.0306 -0.1396 -0.1819 + 6 O1 4f3- 0.0003 0.0018 -0.0073 -0.0137 + 7 O1 4f1- -0.0049 -0.0010 0.0116 0.0177 + 8 H1 1s 0.5485 3.5328 5.5742 6.6286 + 9 H1 2s -0.0404 3.8564 3.8356 4.2175 + 10 H1 3s 0.0179 0.6940 -0.1338 -0.1621 + 11 H1 2px -0.0528 -0.3059 -1.6183 -0.4507 + 12 H1 3px 0.0024 -0.2005 -0.9403 -0.1753 + 13 H1 2py -0.0434 -0.4413 -2.0092 -1.1907 + 14 H1 3py -0.0020 -0.3020 -1.1843 -0.7023 + 15 H1 3d2- 0.0097 0.0071 0.1236 0.0005 + 16 H1 3d0 -0.0051 -0.0128 -0.0904 -0.0047 + 17 H1 3d2+ 0.0019 -0.0079 -0.0313 -0.0275 + + Molecular orbitals for symmetry species 3: a2 + + Orbital 1 + Energy 0.4282 + Occ. No. 0.0000 + + 1 O1 3d1- 0.1309 + 2 O1 4d1- 0.0971 + 3 O1 4f2- 0.0329 + 4 H1 2pz -1.3826 + 5 H1 3pz -0.9757 + 6 H1 3d1- 0.0626 + 7 H1 3d1+ 0.0617 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 + Energy -0.5099 0.3059 0.4659 + Occ. No. 2.0000 0.0000 0.0000 + + 1 O1 2pz -0.9486 0.1134 -1.4445 + 2 O1 3pz -0.0196 -0.8099 -1.8383 + 3 O1 4pz 0.0085 -0.4129 -0.3829 + 4 O1 3d1+ -0.0223 0.0027 -0.1309 + 5 O1 4d1+ -0.0035 -0.0061 -0.0959 + 6 O1 4f0 0.0050 -0.0006 0.0385 + 7 O1 4f2+ 0.0014 -0.0005 0.0119 + 8 H1 2pz -0.0651 -0.0543 1.6912 + 9 H1 3pz -0.0081 -0.0752 1.1605 + 10 H1 3d1- 0.0080 0.0123 -0.0932 + 11 H1 3d1+ 0.0054 0.0098 -0.0427 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 H1 + 1s 1.9994 0.6863 + 2s 1.7018 0.0157 + 2px 1.5456 0.0382 + 2pz 1.8897 0.0442 + 2py 1.2312 0.0262 + 3s -0.0209 -0.0031 + 3px -0.0060 0.0025 + 3pz 0.0024 0.0024 + 3py -0.0191 -0.0022 + 4s -0.0002 0.0000 + 3d2+ 0.0004 0.0042 + 3d1+ 0.0021 0.0020 + 3d0 0.0046 0.0009 + 3d1- 0.0000 0.0040 + 3d2- 0.0154 0.0041 + 4px 0.0005 0.0000 + 4pz 0.0003 0.0000 + 4py 0.0000 0.0000 + 4d2+ 0.0000 0.0000 + 4d1+ 0.0002 0.0000 + 4d0 0.0001 0.0000 + 4d1- 0.0000 0.0000 + 4d2- -0.0002 0.0000 + 4f3+ 0.0007 0.0000 + 4f2+ 0.0000 0.0000 + 4f1+ 0.0004 0.0000 + 4f0 0.0002 0.0000 + 4f1- 0.0007 0.0000 + 4f2- 0.0000 0.0000 + 4f3- 0.0000 0.0000 + Total 8.3494 0.8253 + + N-E -0.3494 0.1747 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + O1 H1 + Nuclear 8.0000 1.0000 + Electronic -8.6924 -0.6538 + + Total -0.6924 0.3462 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + O1 :E H1 :E 0.993 | O1 :E H1 :y 0.993 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.857 lone pair electrons. + NBO located 3.971 electrons involved in 2 bonds. + The remaining 0.172 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 1.9772 Y= 0.0000 Z= 0.0000 Total= 1.9772 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0658 0.0000 0.0000 + XX= -6.0628 XY= 0.0000 XZ= 0.0000 YY= -4.2613 + YZ= 0.0000 ZZ= -7.5898 + In traceless form (Debye*Ang) + XX= -0.1373 XY= 0.0000 XZ= 0.0000 YY= 2.5650 + YZ= 0.0000 ZZ= -2.4278 + +--- Stop Module: scf at Fri Oct 7 14:41:32 2016 /rc=0 --- +--- Start Module: expbas at Fri Oct 7 14:41:33 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module EXPBAS with 2000 MB of memory + at 14:41:33 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header on input orbitals file: +* SCF orbitals + + Information from input runfile + Number of symmetries 4 + Number of basis functions 4 2 0 1 + + Information from expanded basis set runfile + Number of symmetries 4 + Number of basis functions 23 17 7 11 + New orbitals have been built in file EXPORB +--- Stop Module: expbas at Fri Oct 7 14:41:33 2016 /rc=0 --- +--- Start Module: gateway at Fri Oct 7 14:41:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:41:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Found SYMMETRY generators: yz z + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the x-axis + Reflection in the xy-plane + + + Character Table for C2v + + E C2(x) s(xy) s(xz) + a1 1 1 1 1 x + b2 1 -1 1 -1 y, xy, Rz + a2 1 1 -1 -1 yz, Rx, I + b1 1 -1 -1 1 z, xz, Ry + + Basis set label:O.ANO-RCC...4S3P2D1F. + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + f 3 1 X + Basis set label:H.ANO-RCC...3S2P1D. + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H1 1.110592 1.434491 0.000000 0.587700 0.759100 0.000000 + 3 H1 1.110592 -1.434491 0.000000 0.587700 -0.759100 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O1 2 H1 3 H1 + 1 O1 0.000000 + 2 H1 1.814161 0.000000 + 3 H1 1.814161 2.868982 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O1 2 H1 3 H1 + 1 O1 0.000000 + 2 H1 0.960013 0.000000 + 3 H1 0.960013 1.518200 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 O1 3 H1 104.51 + 1 O1 2 H1 3 H1 37.75 + 1 O1 3 H1 2 H1 37.75 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 18.01056 + + Center of mass + X Y Z + 0.12429 0.00000 0.00000 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + -0.12429 0.00000 0.00000 15.99491 + 0.98630 1.43449 0.00000 1.00782 + 0.98630 -1.43449 0.00000 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.7561E+04 + Y 0.0000E+00 0.4025E+04 + Z 0.0000E+00 0.0000E+00 0.1159E+05 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.1159E+05 0.7561E+04 0.4025E+04 + X' Y' Z' + Eigenvectors: + X 0.0000E+00 0.1000E+01 0.0000E+00 + Y 0.0000E+00 0.0000E+00 0.1000E+01 + Z 0.1000E+01 0.0000E+00 0.0000E+00 + + The Rotational Constants + (cm-1) (GHz) + 9.472 283.959 + 14.514 435.115 + 27.266 817.403 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -0.433 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 23.986 + E(J= 1,kappa= 0) = 36.737 + E(J= 1,kappa= 1) = 41.779 + + E(J= 2,kappa=-2) = 70.733 + E(J= 2,kappa=-1) = 79.667 + E(J= 2,kappa= 0) = 94.793 + E(J= 2,kappa= 1) = 133.048 + E(J= 2,kappa= 2) = 134.272 + + E(J= 3,kappa=-3) = 138.206 + E(J= 3,kappa=-2) = 143.370 + E(J= 3,kappa=-1) = 173.430 + E(J= 3,kappa= 0) = 205.005 + E(J= 3,kappa= 1) = 210.714 + E(J= 3,kappa= 2) = 282.060 + E(J= 3,kappa= 3) = 282.252 + + E(J= 4,kappa=-4) = 224.715 + E(J= 4,kappa=-3) = 227.252 + E(J= 4,kappa=-2) = 276.374 + E(J= 4,kappa=-1) = 299.983 + E(J= 4,kappa= 0) = 315.100 + E(J= 4,kappa= 1) = 379.980 + E(J= 4,kappa= 2) = 381.279 + E(J= 4,kappa= 3) = 485.187 + E(J= 4,kappa= 4) = 485.212 + + E(J= 5,kappa=-5) = 329.688 + E(J= 5,kappa=-4) = 330.802 + E(J= 5,kappa=-3) = 401.610 + E(J= 5,kappa=-2) = 417.206 + E(J= 5,kappa=-1) = 447.084 + E(J= 5,kappa= 0) = 502.506 + E(J= 5,kappa= 1) = 507.325 + E(J= 5,kappa= 2) = 607.822 + E(J= 5,kappa= 3) = 608.041 + E(J= 5,kappa= 4) = 742.782 + E(J= 5,kappa= 5) = 742.785 + + + + Nuclear Potential Energy 9.16806053 au + +--- Stop Module: gateway at Fri Oct 7 14:41:34 2016 /rc=0 --- +--- Start Module: seward at Fri Oct 7 14:41:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:41:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Relativistic Douglas-Kroll-Hess integrals: + - Parametrization : EXP + - DKH order of Hamiltonian: 2 + - DKH order of Properties : 0 + - multipole moment operators + - electric potential operators + - contact operators + Atomic mean-field integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + Unitary symmetry adaptation + + + + Nuclear Potential Energy 9.16806053 au + + + Basis set specifications : + Symmetry species a1 b2 a2 b1 + Basis functions 23 17 7 11 + +--- Stop Module: seward at Fri Oct 7 14:41:36 2016 /rc=0 --- +--- Start Module: scf at Fri Oct 7 14:41:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:35 2016 + + + Title: + H2O molecule in DZP basis set with start vectors. + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O1 0.00000 0.00000 0.00000 + 2 H1 0.58770 0.75910 0.00000 + 3 H1 0.58770 -0.75910 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.168061 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b2 a2 b1 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 0 1 + Secondary orbitals 20 16 7 10 + Deleted orbitals 0 0 0 0 + Total number of orbitals 23 17 7 11 + Number of basis functions 23 17 7 11 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Basis set expanded orbital file EXPORB + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.99653224 -122.78902168 37.62442891 0.00E+00 0.11E+00* 0.14E+00* 0.43E+01 0.48E+02 NoneDa 0. + 2 -76.11071379 -122.97418432 37.69541000 -0.11E+00* 0.46E-01* 0.23E-01* 0.78E+00 0.12E+01 Damp 0. + 3 -76.11670105 -123.15359121 37.86882963 -0.60E-02* 0.18E-01* 0.23E-01* 0.16E+00 0.60E+00 QNRc2D 0. + 4 -76.11753091 -123.03888072 37.75328928 -0.83E-03* 0.13E-01* 0.47E-02* 0.50E-01 0.83E-01 QNRc2D 0. + 5 -76.11773896 -123.09590315 37.81010366 -0.21E-03* 0.15E-02* 0.84E-03* 0.21E-01 0.72E-01 QNRc2D 0. + 6 -76.11774616 -123.08300855 37.79720186 -0.72E-05* 0.44E-03* 0.19E-03* 0.53E-02 0.47E-02 QNRc2D 0. + 7 -76.11774659 -123.08291275 37.79710563 -0.44E-06* 0.12E-03* 0.41E-04 0.10E-02 0.80E-03 QNRc2D 0. + 8 -76.11774662 -123.08314318 37.79733603 -0.22E-07* 0.27E-04* 0.11E-04 0.11E-03 0.17E-03 QNRc2D 0. + 9 -76.11774662 -123.08316509 37.79735795 -0.12E-08* 0.47E-05 0.14E-05 0.28E-04 0.20E-04 QNRc2D 0. + 10 -76.11774662 -123.08316227 37.79735512 -0.42E-10 0.17E-05 0.50E-06 0.37E-05 0.50E-05 QNRc2D 0. + + Convergence after 10 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.1177466167 + One-electron energy -123.0831622694 + Two-electron energy 37.7973551205 + Nuclear repulsion energy 9.1680605322 + Kinetic energy (interpolated) 76.4155163513 + Virial theorem 0.9961032818 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000004961 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 + Energy -20.5811 -1.3530 -0.5842 0.0427 0.2550 0.3003 0.3712 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s -0.9997 -0.0289 -0.0301 -0.1174 0.4237 0.2012 0.2452 + 2 O1 2s 0.0024 0.7737 -0.4564 -0.5908 2.9072 1.5221 1.5851 + 3 O1 3s 0.0031 -0.0410 -0.0835 -0.4207 1.7928 0.6819 0.9251 + 4 O1 4s 0.0007 -0.0072 -0.0185 -0.0696 0.3973 0.1031 0.1802 + 5 O1 2px 0.0002 0.0834 0.7949 -0.1843 0.7545 0.9766 1.2216 + 6 O1 3px 0.0015 -0.0273 -0.0205 -0.2556 1.3594 0.5932 1.1440 + 7 O1 4px -0.0010 0.0035 -0.0073 0.0178 0.2954 -0.0215 0.0641 + 8 O1 3d0 -0.0003 -0.0063 -0.0207 0.0590 -0.1111 -0.1078 -0.0800 + 9 O1 4d0 -0.0003 0.0021 -0.0019 0.0330 -0.0755 -0.0626 -0.0427 + 10 O1 3d2+ 0.0001 -0.0014 0.0140 0.0198 -0.0259 -0.0233 0.1590 + 11 O1 4d2+ 0.0000 0.0005 0.0025 0.0084 -0.0109 -0.0171 0.1173 + 12 O1 4f1+ 0.0000 -0.0018 -0.0042 0.0069 -0.0089 -0.0213 -0.0176 + 13 O1 4f3+ 0.0001 -0.0028 -0.0034 0.0124 -0.0124 -0.0350 0.0015 + 14 H1 1s -0.0029 0.2414 0.3277 0.3704 -2.5060 -2.0242 -1.3067 + 15 H1 2s -0.0005 -0.0523 -0.0313 -0.4961 -0.7310 -0.0188 -0.3325 + 16 H1 3s 0.0004 0.0303 0.0087 -0.4137 0.5151 0.7010 0.3498 + 17 H1 2px 0.0001 -0.0262 0.0265 -0.1924 0.4866 -0.0804 -0.6292 + 18 H1 3px 0.0003 0.0064 0.0067 -0.0755 0.3039 -0.1503 -0.4642 + 19 H1 2py 0.0007 -0.0422 -0.0367 -0.2924 0.7066 -0.1198 1.1549 + 20 H1 3py 0.0003 0.0074 0.0025 -0.1190 0.3980 -0.2022 0.7186 + 21 H1 3d2- 0.0003 0.0079 -0.0027 0.0246 0.0078 -0.0204 0.0017 + 22 H1 3d0 -0.0001 -0.0050 -0.0012 -0.0146 -0.0045 0.0238 0.0057 + 23 H1 3d2+ 0.0000 -0.0035 -0.0069 -0.0095 -0.0029 0.0059 0.0945 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 3 4 + Energy -0.7161 0.0673 0.2903 0.3933 + Occ. No. 2.0000 0.0000 0.0000 0.0000 + + 1 O1 2py -0.6524 0.7421 -1.3762 -2.0395 + 2 O1 3py 0.0755 0.7637 -1.6061 -2.7547 + 3 O1 4py 0.0002 0.1251 0.0344 -0.4954 + 4 O1 3d2- -0.0354 0.0511 -0.2967 -0.2652 + 5 O1 4d2- 0.0006 0.0306 -0.1396 -0.1819 + 6 O1 4f3- -0.0003 -0.0018 -0.0073 -0.0137 + 7 O1 4f1- 0.0049 0.0010 0.0116 0.0177 + 8 H1 1s -0.5485 -3.5328 5.5742 6.6286 + 9 H1 2s 0.0404 -3.8564 3.8356 4.2175 + 10 H1 3s -0.0179 -0.6940 -0.1338 -0.1621 + 11 H1 2px 0.0528 0.3059 -1.6183 -0.4507 + 12 H1 3px -0.0024 0.2005 -0.9403 -0.1753 + 13 H1 2py 0.0434 0.4413 -2.0092 -1.1907 + 14 H1 3py 0.0020 0.3020 -1.1843 -0.7023 + 15 H1 3d2- -0.0097 -0.0071 0.1236 0.0005 + 16 H1 3d0 0.0051 0.0128 -0.0904 -0.0047 + 17 H1 3d2+ -0.0019 0.0079 -0.0313 -0.0275 + + Molecular orbitals for symmetry species 3: a2 + + Orbital 1 + Energy 0.4282 + Occ. No. 0.0000 + + 1 O1 3d1- -0.1309 + 2 O1 4d1- -0.0971 + 3 O1 4f2- -0.0329 + 4 H1 2pz 1.3826 + 5 H1 3pz 0.9757 + 6 H1 3d1- -0.0626 + 7 H1 3d1+ -0.0617 + + Molecular orbitals for symmetry species 4: b1 + + Orbital 1 2 3 + Energy -0.5099 0.3059 0.4659 + Occ. No. 2.0000 0.0000 0.0000 + + 1 O1 2pz 0.9486 -0.1134 -1.4445 + 2 O1 3pz 0.0196 0.8099 -1.8383 + 3 O1 4pz -0.0085 0.4129 -0.3829 + 4 O1 3d1+ 0.0223 -0.0027 -0.1309 + 5 O1 4d1+ 0.0035 0.0061 -0.0959 + 6 O1 4f0 -0.0050 0.0006 0.0385 + 7 O1 4f2+ -0.0014 0.0005 0.0119 + 8 H1 2pz 0.0651 0.0543 1.6912 + 9 H1 3pz 0.0081 0.0752 1.1605 + 10 H1 3d1- -0.0080 -0.0123 -0.0932 + 11 H1 3d1+ -0.0054 -0.0098 -0.0427 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 H1 + 1s 1.9994 0.6863 + 2s 1.7018 0.0157 + 2px 1.5456 0.0382 + 2pz 1.8897 0.0442 + 2py 1.2312 0.0262 + 3s -0.0209 -0.0031 + 3px -0.0060 0.0025 + 3pz 0.0024 0.0024 + 3py -0.0191 -0.0022 + 4s -0.0002 0.0000 + 3d2+ 0.0004 0.0042 + 3d1+ 0.0021 0.0020 + 3d0 0.0046 0.0009 + 3d1- 0.0000 0.0040 + 3d2- 0.0154 0.0041 + 4px 0.0005 0.0000 + 4pz 0.0003 0.0000 + 4py 0.0000 0.0000 + 4d2+ 0.0000 0.0000 + 4d1+ 0.0002 0.0000 + 4d0 0.0001 0.0000 + 4d1- 0.0000 0.0000 + 4d2- -0.0002 0.0000 + 4f3+ 0.0007 0.0000 + 4f2+ 0.0000 0.0000 + 4f1+ 0.0004 0.0000 + 4f0 0.0002 0.0000 + 4f1- 0.0007 0.0000 + 4f2- 0.0000 0.0000 + 4f3- 0.0000 0.0000 + Total 8.3494 0.8253 + + N-E -0.3494 0.1747 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + O1 H1 + Nuclear 8.0000 1.0000 + Electronic -8.6924 -0.6538 + + Total -0.6924 0.3462 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + O1 :E H1 :E 0.993 | O1 :E H1 :y 0.993 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.857 lone pair electrons. + NBO located 3.971 electrons involved in 2 bonds. + The remaining 0.172 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 1.9772 Y= 0.0000 Z= 0.0000 Total= 1.9772 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0658 0.0000 0.0000 + XX= -6.0628 XY= 0.0000 XZ= 0.0000 YY= -4.2613 + YZ= 0.0000 ZZ= -7.5898 + In traceless form (Debye*Ang) + XX= -0.1373 XY= 0.0000 XZ= 0.0000 YY= 2.5650 + YZ= 0.0000 ZZ= -2.4278 + +--- Stop Module: scf at Fri Oct 7 14:41:39 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:41:39 2016 /rc=0 --- +--- Module auto spent 15 seconds diff --git a/test/examples/test052.input.out b/test/examples/test052.input.out new file mode 100644 index 0000000000000000000000000000000000000000..f5e0767f66e3f0c28abba46b742ce49eb80739eb --- /dev/null +++ b/test/examples/test052.input.out @@ -0,0 +1,2170 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test052.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test052.input.19187 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:41:40 2016 + +++ --------- Input file --------- + + &SEWARD &END + Basis set + H.cc-pvtz.... + H1 -0.783975899 0.000000000 -0.184686472 Angstrom + H2 0.783975899 0.000000000 -0.184686472 Angstrom + End of basis + Basis set + O.cc-pvtz.... + O 0.0 0.0 .369372944 Angstrom + End of basis + &SCF &END + ITERATIONS + 20, 20 + Occupied + 5 + &LOPROP &END + Expansion + Midpoint + &GRID_IT &END + Total + ATOM + &GRID_IT &END + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:41:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:41:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 5 3 X + p 2 2 X + d 1 1 X + Basis set label:O.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 4 X + p 5 3 X + d 2 2 X + f 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -1.481500 0.000000 -0.349007 -0.783976 0.000000 -0.184686 + 2 H2 1.481500 0.000000 -0.349007 0.783976 0.000000 -0.184686 + 3 O 0.000000 0.000000 0.698014 0.000000 0.000000 0.369373 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.962999 0.000000 + 3 O 1.814137 1.814137 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.567952 0.000000 + 3 O 0.960000 0.960000 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 35.25 + 1 H1 2 H2 3 O 35.25 + 1 H1 3 O 2 H2 109.50 + + + Nuclear Potential Energy 9.15711580 au + + + Basis set specifications : + Symmetry species a + Basis functions 58 + +--- Stop Module: seward at Fri Oct 7 14:41:41 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:41:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 H2 0.78398 0.00000 -0.18469 + 3 O 0.00000 0.00000 0.36937 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 53 + Deleted orbitals 0 + Total number of orbitals 58 + Number of basis functions 58 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.84756817 -123.08287360 38.07818963 0.00E+00 0.23E+00* 0.16E+00* 0.42E+01 0.59E+02 NoneDa 1. + 2 -76.04632182 -122.68718648 37.48374886 -0.20E+00* 0.51E-01* 0.40E-01* 0.26E+01 0.46E+01 Damp 1. + 3 -76.05491274 -123.28976331 38.07773477 -0.86E-02* 0.26E-01* 0.40E-01* 0.30E+00 0.17E+01 QNRc2D 1. + 4 -76.05634670 -123.03549908 37.82203658 -0.14E-02* 0.72E-02* 0.49E-02* 0.87E-01 0.63E+00 QNRc2D 1. + 5 -76.05651052 -123.05954808 37.84592176 -0.16E-03* 0.27E-02* 0.91E-03* 0.23E-01 0.13E-01 QNRc2D 1. + 6 -76.05652369 -123.06618424 37.85254475 -0.13E-04* 0.41E-03* 0.15E-03 0.43E-02 0.22E-02 QNRc2D 1. + 7 -76.05652402 -123.06647967 37.85283985 -0.33E-06* 0.12E-03* 0.37E-04 0.89E-03 0.34E-03 QNRc2D 1. + 8 -76.05652404 -123.06635747 37.85271763 -0.24E-07* 0.20E-04 0.95E-05 0.16E-03 0.31E-03 QNRc2D 1. + 9 -76.05652405 -123.06636440 37.85272455 -0.74E-09 0.25E-05 0.95E-06 0.37E-04 0.18E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0565240457 + One-electron energy -123.0663643957 + Two-electron energy 37.8527245501 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 75.9860287667 + Virial theorem 1.0009277400 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000009463 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -20.5526 -1.3405 -0.7174 -0.5674 -0.5025 0.1427 0.2028 0.5522 0.5820 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0021 -0.3715 -0.6008 0.3498 0.0000 0.1224 0.0652 -0.3920 -0.3745 + 2 H1 *s -0.0001 0.1155 0.0835 -0.0436 0.0000 0.2405 0.1120 -1.3861 -1.1611 + 3 H1 *s 0.0010 0.1360 0.1714 -0.1076 0.0000 0.8784 1.7054 0.7085 0.7181 + 4 H1 *px -0.0002 -0.0107 -0.0104 0.0093 0.0000 -0.0051 -0.0119 -0.0480 -0.0323 + 5 H1 *px -0.0005 -0.0098 -0.0207 0.0200 0.0000 0.1567 0.1353 -0.0634 0.2146 + 6 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 7 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0000 0.0000 0.0000 + 8 H1 *pz -0.0001 -0.0069 -0.0122 -0.0015 0.0000 -0.0001 -0.0115 -0.0283 -0.0173 + 9 H1 *pz -0.0003 -0.0042 -0.0226 -0.0139 0.0000 0.1044 0.1088 0.0430 -0.0908 + 10 H1 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 11 H1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 + 12 H1 *d0 0.0000 0.0002 -0.0014 -0.0024 0.0000 0.0025 -0.0014 0.0093 -0.0148 + 13 H1 *d1+ 0.0001 -0.0019 -0.0057 0.0003 0.0000 0.0176 0.0094 -0.0283 -0.0135 + 14 H1 *d2+ 0.0000 -0.0013 -0.0035 0.0031 0.0000 0.0101 0.0089 -0.0175 -0.0065 + 15 H2 1s -0.0021 -0.3715 0.6008 0.3498 0.0000 0.1224 -0.0652 0.3920 -0.3745 + 16 H2 *s -0.0001 0.1155 -0.0835 -0.0436 0.0000 0.2405 -0.1120 1.3861 -1.1611 + 17 H2 *s 0.0010 0.1360 -0.1714 -0.1076 0.0000 0.8784 -1.7054 -0.7085 0.7181 + 18 H2 *px 0.0002 0.0107 -0.0104 -0.0093 0.0000 0.0051 -0.0119 -0.0480 0.0323 + 19 H2 *px 0.0005 0.0098 -0.0207 -0.0200 0.0000 -0.1567 0.1353 -0.0634 -0.2146 + 20 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 21 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0000 0.0000 0.0000 + 22 H2 *pz -0.0001 -0.0069 0.0122 -0.0015 0.0000 -0.0001 0.0115 0.0283 -0.0173 + 23 H2 *pz -0.0003 -0.0042 0.0226 -0.0139 0.0000 0.1044 -0.1088 -0.0430 -0.0908 + 24 H2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 + 25 H2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 + 26 H2 *d0 0.0000 0.0002 0.0014 -0.0024 0.0000 0.0025 0.0014 -0.0093 -0.0148 + 27 H2 *d1+ -0.0001 0.0019 -0.0057 -0.0003 0.0000 -0.0176 0.0094 -0.0283 0.0135 + 28 H2 *d2+ 0.0000 -0.0013 0.0035 0.0031 0.0000 0.0101 -0.0089 0.0175 -0.0065 + 29 O 1s -0.9993 0.0087 0.0000 -0.0020 0.0000 0.0304 0.0000 0.0000 0.0222 + 30 O 2s 0.0011 -0.8673 0.0000 -0.2922 0.0000 -0.1829 0.0000 0.0000 0.3258 + 31 O *s -0.0010 0.0068 0.0000 -0.0041 0.0000 -0.0106 0.0000 0.0000 -0.0269 + 32 O *s 0.0009 0.0413 0.0000 -0.1531 0.0000 -1.5165 0.0000 0.0000 0.5439 + 33 O 2px 0.0000 0.0000 0.7262 0.0000 0.0000 0.0000 0.3478 -0.2755 0.0000 + 34 O *px 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0325 -0.1519 0.0000 + 35 O *px 0.0000 0.0000 -0.0899 0.0000 0.0000 0.0000 0.7480 -1.2157 0.0000 + 36 O 2py 0.0000 0.0000 0.0000 0.0000 -0.9221 0.0000 0.0000 0.0000 0.0000 + 37 O *py 0.0000 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 + 38 O *py 0.0000 0.0000 0.0000 0.0000 -0.0671 0.0000 0.0000 0.0000 0.0000 + 39 O 2pz 0.0048 0.1077 0.0000 -0.8170 0.0000 0.1985 0.0000 0.0000 -0.2253 + 40 O *pz -0.0038 0.0076 0.0000 0.0134 0.0000 0.0922 0.0000 0.0000 -0.0275 + 41 O *pz -0.0018 -0.0242 0.0000 -0.0141 0.0000 0.3884 0.0000 0.0000 -0.4815 + 42 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 44 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 + 45 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0176 0.0000 0.0000 0.0000 0.0000 + 46 O *d0 0.0000 -0.0005 0.0000 0.0050 0.0000 -0.0009 0.0000 0.0000 0.0091 + 47 O *d0 0.0001 -0.0017 0.0000 0.0176 0.0000 -0.0051 0.0000 0.0000 -0.0259 + 48 O *d1+ 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0000 0.0029 -0.0278 0.0000 + 49 O *d1+ 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0000 -0.0596 0.1439 0.0000 + 50 O *d2+ -0.0001 -0.0040 0.0000 0.0034 0.0000 0.0028 0.0000 0.0000 -0.0209 + 51 O *d2+ 0.0006 -0.0083 0.0000 0.0062 0.0000 -0.0567 0.0000 0.0000 0.0446 + 52 O *f3- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 53 O *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 O *f1- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 + 55 O *f0 0.0000 -0.0011 0.0000 -0.0002 0.0000 -0.0047 0.0000 0.0000 0.0112 + 56 O *f1+ 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0131 0.0000 + 57 O *f2+ -0.0001 0.0029 0.0000 -0.0034 0.0000 0.0091 0.0000 0.0000 -0.0167 + 58 O *f3+ 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0031 -0.0168 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 1.1677 1.1677 1.9986 + 2s 0.0000 0.0000 1.8077 + 2px 0.0000 0.0000 1.3687 + 2pz 0.0000 0.0000 1.5982 + 2py 0.0000 0.0000 1.8367 + *s -0.5043 -0.5043 -0.0341 + *px 0.0198 0.0198 -0.1787 + *pz 0.0274 0.0274 -0.0071 + *py 0.0337 0.0337 0.0881 + *d2+ 0.0010 0.0010 0.0027 + *d1+ 0.0020 0.0020 0.0121 + *d0 0.0012 0.0012 0.0018 + *d1- 0.0009 0.0009 0.0017 + *d2- 0.0020 0.0020 0.0000 + *f3+ 0.0000 0.0000 0.0003 + *f2+ 0.0000 0.0000 0.0005 + *f1+ 0.0000 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0001 + Total 0.7513 0.7513 8.4974 + + N-E 0.2487 0.2487 -0.4974 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9454 Total= 1.9454 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -3.9303 XY= 0.0000 XZ= 0.0000 YY= -7.3068 + YZ= 0.0000 ZZ= -6.0088 + In traceless form (Debye*Ang) + XX= 2.7275 XY= 0.0000 XZ= 0.0000 YY= -2.3373 + YZ= 0.0000 ZZ= -0.3903 +--- Stop Module: scf at Fri Oct 7 14:41:43 2016 /rc=0 --- +*** +--- Start Module: loprop at Fri Oct 7 14:41:44 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module LoProp with 2000 MB of memory + at 14:41:44 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Dynamic properties will be computed. + + Applied field +/- 0.001000 au + + Expansion centers of the domains are for the + atomic domains: the atom center + bond domains : the center of the bond + + Multipole moments will be processed up to order 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 H2 0.78398 0.00000 -0.18469 + 3 O 0.00000 0.00000 0.36937 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 53 + Deleted orbitals 0 + Total number of orbitals 58 + Number of basis functions 58 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.05652405 -123.06636440 37.85272455 0.00E+00 0.14E-02* 0.75E-03* 0.56E+01 0.59E+02 NoneDa 0. + 2 -76.05652786 -123.06635122 37.85270756 -0.38E-05* 0.42E-03* 0.18E-03* 0.11E-01 0.39E-02 Damp 1. + 3 -76.05652810 -123.06635937 37.85271547 -0.24E-06* 0.10E-03* 0.18E-03* 0.18E-02 0.72E-03 QNRc2D 0. + 4 -76.05652813 -123.06635194 37.85270801 -0.30E-07* 0.69E-04* 0.25E-04 0.29E-03 0.16E-03 QNRc2D 0. + 5 -76.05652814 -123.06635794 37.85271400 -0.57E-08* 0.43E-05 0.25E-05 0.53E-04 0.18E-04 QNRc2D 1. + 6 -76.05652814 -123.06635108 37.85270714 -0.57E-10 0.18E-05 0.70E-06 0.92E-05 0.13E-04 QNRc2D 1. + + Convergence after 6 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0565281391 + One-electron energy -123.0663510788 + Two-electron energy 37.8527071398 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 75.9860265689 + Virial theorem 1.0009278228 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000007013 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -20.5526 -1.3405 -0.7174 -0.5674 -0.5025 0.1427 0.2028 0.5522 0.5820 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0021 -0.3718 -0.6008 0.3502 0.0000 0.1236 0.0605 -0.4006 -0.3659 + 2 H1 *s -0.0001 0.1155 0.0826 -0.0426 0.0000 0.2424 0.1068 -1.3933 -1.1268 + 3 H1 *s 0.0010 0.1361 0.1709 -0.1070 0.0000 0.9374 1.6759 0.7264 0.7085 + 4 H1 *px -0.0002 -0.0107 -0.0104 0.0093 0.0000 -0.0056 -0.0115 -0.0484 -0.0313 + 5 H1 *px -0.0005 -0.0098 -0.0206 0.0201 0.0000 0.1610 0.1311 -0.0519 0.2209 + 6 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 7 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 + 8 H1 *pz -0.0001 -0.0069 -0.0121 -0.0015 0.0000 -0.0006 -0.0114 -0.0286 -0.0166 + 9 H1 *pz -0.0003 -0.0042 -0.0228 -0.0138 0.0000 0.1082 0.1068 0.0468 -0.0897 + 10 H1 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 11 H1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 + 12 H1 *d0 0.0000 0.0002 -0.0014 -0.0024 0.0000 0.0025 -0.0014 0.0090 -0.0150 + 13 H1 *d1+ 0.0001 -0.0019 -0.0057 0.0003 0.0000 0.0178 0.0090 -0.0281 -0.0126 + 14 H1 *d2+ 0.0000 -0.0013 -0.0035 0.0031 0.0000 0.0103 0.0087 -0.0172 -0.0058 + 15 H2 1s -0.0021 -0.3711 0.6007 0.3495 0.0000 0.1211 -0.0699 0.3832 -0.3828 + 16 H2 *s -0.0001 0.1154 -0.0843 -0.0446 0.0000 0.2386 -0.1171 1.3780 -1.1957 + 17 H2 *s 0.0010 0.1360 -0.1719 -0.1081 0.0000 0.8185 -1.7327 -0.6904 0.7272 + 18 H2 *px 0.0002 0.0107 -0.0104 -0.0093 0.0000 0.0046 -0.0123 -0.0475 0.0333 + 19 H2 *px 0.0005 0.0098 -0.0207 -0.0198 0.0000 -0.1522 0.1393 -0.0747 -0.2079 + 20 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 21 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0304 0.0000 0.0000 0.0000 0.0000 + 22 H2 *pz -0.0001 -0.0069 0.0122 -0.0015 0.0000 0.0003 0.0116 0.0279 -0.0181 + 23 H2 *pz -0.0003 -0.0042 0.0224 -0.0140 0.0000 0.1006 -0.1108 -0.0392 -0.0922 + 24 H2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 + 25 H2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 + 26 H2 *d0 0.0000 0.0002 0.0014 -0.0024 0.0000 0.0025 0.0015 -0.0095 -0.0146 + 27 H2 *d1+ -0.0001 0.0019 -0.0057 -0.0002 0.0000 -0.0173 0.0097 -0.0285 0.0145 + 28 H2 *d2+ 0.0000 -0.0013 0.0035 0.0031 0.0000 0.0098 -0.0092 0.0177 -0.0071 + 29 O 1s -0.9993 0.0087 0.0000 -0.0020 0.0000 0.0304 -0.0007 0.0000 0.0222 + 30 O 2s 0.0011 -0.8673 0.0011 -0.2922 0.0000 -0.1828 0.0083 0.0056 0.3258 + 31 O *s -0.0010 0.0068 0.0000 -0.0041 0.0000 -0.0106 0.0003 0.0000 -0.0269 + 32 O *s 0.0009 0.0413 0.0013 -0.1531 0.0000 -1.5160 0.0421 -0.0212 0.5446 + 33 O 2px 0.0000 0.0002 0.7262 0.0003 0.0000 0.0121 0.3476 -0.2754 0.0024 + 34 O *px 0.0000 0.0000 -0.0188 0.0001 0.0000 0.0007 0.0325 -0.1518 0.0050 + 35 O *px 0.0000 0.0001 -0.0899 0.0012 0.0000 0.0243 0.7476 -1.2152 0.0362 + 36 O 2py 0.0000 0.0000 0.0000 0.0000 -0.9221 0.0000 0.0000 0.0000 0.0000 + 37 O *py 0.0000 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 + 38 O *py 0.0000 0.0000 0.0000 0.0000 -0.0671 0.0000 0.0000 0.0000 0.0000 + 39 O 2pz 0.0048 0.1077 -0.0005 -0.8170 0.0000 0.1984 -0.0071 -0.0099 -0.2252 + 40 O *pz -0.0038 0.0076 -0.0001 0.0134 0.0000 0.0922 -0.0023 0.0010 -0.0276 + 41 O *pz -0.0018 -0.0242 -0.0004 -0.0141 0.0000 0.3883 -0.0108 0.0078 -0.4818 + 42 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 + 44 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 + 45 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0176 0.0000 0.0000 0.0000 0.0000 + 46 O *d0 0.0000 -0.0005 0.0000 0.0050 0.0000 -0.0009 0.0000 0.0002 0.0091 + 47 O *d0 0.0001 -0.0017 0.0000 0.0176 0.0000 -0.0051 0.0005 -0.0006 -0.0258 + 48 O *d1+ 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0001 0.0029 -0.0278 0.0007 + 49 O *d1+ 0.0000 0.0000 -0.0219 -0.0001 0.0000 -0.0018 -0.0595 0.1439 -0.0046 + 50 O *d2+ -0.0001 -0.0040 0.0000 0.0034 0.0000 0.0028 0.0000 -0.0002 -0.0209 + 51 O *d2+ 0.0006 -0.0083 0.0000 0.0062 0.0000 -0.0567 0.0009 -0.0014 0.0447 + 52 O *f3- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 53 O *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 O *f1- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 + 55 O *f0 0.0000 -0.0011 0.0000 -0.0002 0.0000 -0.0047 0.0001 0.0001 0.0112 + 56 O *f1+ 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0131 0.0004 + 57 O *f2+ -0.0001 0.0029 0.0000 -0.0034 0.0000 0.0091 -0.0002 -0.0001 -0.0167 + 58 O *f3+ 0.0000 0.0000 0.0035 0.0000 0.0000 0.0001 0.0031 -0.0168 0.0004 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 1.1691 1.1664 1.9986 + 2s 0.0000 0.0000 1.8077 + 2px 0.0000 0.0000 1.3687 + 2pz 0.0000 0.0000 1.5982 + 2py 0.0000 0.0000 1.8367 + *s -0.5031 -0.5055 -0.0341 + *px 0.0197 0.0198 -0.1787 + *pz 0.0274 0.0274 -0.0071 + *py 0.0339 0.0334 0.0881 + *d2+ 0.0010 0.0010 0.0027 + *d1+ 0.0020 0.0020 0.0121 + *d0 0.0012 0.0011 0.0018 + *d1- 0.0009 0.0009 0.0017 + *d2- 0.0020 0.0021 0.0000 + *f3+ 0.0000 0.0000 0.0003 + *f2+ 0.0000 0.0000 0.0005 + *f1+ 0.0000 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0001 + Total 0.7541 0.7485 8.4974 + + N-E 0.2459 0.2515 -0.4974 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0208 Y= 0.0000 Z= -1.9454 Total= 1.9455 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -3.9304 XY= 0.0000 XZ= -0.0062 YY= -7.3068 + YZ= 0.0000 ZZ= -6.0088 + In traceless form (Debye*Ang) + XX= 2.7275 XY= 0.0000 XZ= -0.0094 YY= -2.3372 + YZ= 0.0000 ZZ= -0.3902 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 H2 0.78398 0.00000 -0.18469 + 3 O 0.00000 0.00000 0.36937 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 53 + Deleted orbitals 0 + Total number of orbitals 58 + Number of basis functions 58 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.05651176 -123.06633470 37.85270714 0.00E+00 0.27E-02* 0.15E-02* 0.56E+01 0.59E+02 NoneDa 1. + 2 -76.05652703 -123.06636413 37.85272130 -0.15E-04* 0.85E-03* 0.36E-03* 0.21E-01 0.78E-02 Damp 0. + 3 -76.05652800 -123.06635304 37.85270924 -0.96E-06* 0.21E-03* 0.36E-03* 0.37E-02 0.14E-02 QNRc2D 1. + 4 -76.05652812 -123.06635678 37.85271286 -0.12E-06* 0.14E-03* 0.49E-04 0.57E-03 0.32E-03 QNRc2D 1. + 5 -76.05652814 -123.06635146 37.85270752 -0.23E-07* 0.86E-05 0.51E-05 0.11E-03 0.24E-04 QNRc2D 1. + 6 -76.05652814 -123.06635599 37.85271205 -0.23E-09 0.36E-05 0.14E-05 0.17E-04 0.99E-05 QNRc2D 1. + + Convergence after 6 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0565281391 + One-electron energy -123.0663559855 + Two-electron energy 37.8527120466 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 75.9860318070 + Virial theorem 1.0009277538 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000014014 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -20.5526 -1.3405 -0.7174 -0.5674 -0.5025 0.1427 0.2028 0.5522 0.5820 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0021 -0.3711 -0.6007 0.3495 0.0000 0.1211 0.0699 -0.3832 -0.3828 + 2 H1 *s -0.0001 0.1154 0.0843 -0.0446 0.0000 0.2386 0.1171 -1.3780 -1.1956 + 3 H1 *s 0.0010 0.1360 0.1719 -0.1081 0.0000 0.8185 1.7327 0.6904 0.7272 + 4 H1 *px -0.0002 -0.0107 -0.0104 0.0093 0.0000 -0.0046 -0.0123 -0.0475 -0.0333 + 5 H1 *px -0.0005 -0.0098 -0.0207 0.0198 0.0000 0.1522 0.1393 -0.0747 0.2079 + 6 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 7 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0304 0.0000 0.0000 0.0000 0.0000 + 8 H1 *pz -0.0001 -0.0069 -0.0122 -0.0015 0.0000 0.0003 -0.0116 -0.0279 -0.0181 + 9 H1 *pz -0.0003 -0.0042 -0.0224 -0.0140 0.0000 0.1006 0.1108 0.0392 -0.0922 + 10 H1 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 11 H1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 + 12 H1 *d0 0.0000 0.0002 -0.0014 -0.0024 0.0000 0.0025 -0.0015 0.0095 -0.0146 + 13 H1 *d1+ 0.0001 -0.0019 -0.0057 0.0002 0.0000 0.0173 0.0097 -0.0285 -0.0145 + 14 H1 *d2+ 0.0000 -0.0013 -0.0035 0.0031 0.0000 0.0098 0.0092 -0.0177 -0.0071 + 15 H2 1s -0.0021 -0.3718 0.6008 0.3502 0.0000 0.1236 -0.0605 0.4006 -0.3659 + 16 H2 *s -0.0001 0.1155 -0.0826 -0.0426 0.0000 0.2424 -0.1068 1.3933 -1.1268 + 17 H2 *s 0.0010 0.1361 -0.1709 -0.1070 0.0000 0.9374 -1.6759 -0.7263 0.7085 + 18 H2 *px 0.0002 0.0107 -0.0104 -0.0093 0.0000 0.0056 -0.0115 -0.0484 0.0313 + 19 H2 *px 0.0005 0.0098 -0.0206 -0.0201 0.0000 -0.1610 0.1311 -0.0519 -0.2209 + 20 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 21 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 + 22 H2 *pz -0.0001 -0.0069 0.0121 -0.0015 0.0000 -0.0006 0.0114 0.0286 -0.0166 + 23 H2 *pz -0.0003 -0.0042 0.0228 -0.0138 0.0000 0.1082 -0.1068 -0.0468 -0.0897 + 24 H2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 + 25 H2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 + 26 H2 *d0 0.0000 0.0002 0.0014 -0.0024 0.0000 0.0025 0.0014 -0.0090 -0.0150 + 27 H2 *d1+ -0.0001 0.0019 -0.0057 -0.0003 0.0000 -0.0178 0.0090 -0.0281 0.0126 + 28 H2 *d2+ 0.0000 -0.0013 0.0035 0.0031 0.0000 0.0103 -0.0087 0.0172 -0.0058 + 29 O 1s -0.9993 0.0087 0.0000 -0.0020 0.0000 0.0304 0.0007 0.0000 0.0222 + 30 O 2s 0.0011 -0.8673 -0.0011 -0.2922 0.0000 -0.1828 -0.0083 -0.0056 0.3258 + 31 O *s -0.0010 0.0068 0.0000 -0.0041 0.0000 -0.0106 -0.0003 0.0000 -0.0269 + 32 O *s 0.0009 0.0413 -0.0013 -0.1531 0.0000 -1.5160 -0.0421 0.0212 0.5446 + 33 O 2px 0.0000 -0.0002 0.7262 -0.0003 0.0000 -0.0121 0.3476 -0.2754 -0.0024 + 34 O *px 0.0000 0.0000 -0.0188 -0.0001 0.0000 -0.0007 0.0325 -0.1518 -0.0050 + 35 O *px 0.0000 -0.0002 -0.0900 -0.0012 0.0000 -0.0243 0.7476 -1.2152 -0.0362 + 36 O 2py 0.0000 0.0000 0.0000 0.0000 -0.9221 0.0000 0.0000 0.0000 0.0000 + 37 O *py 0.0000 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 + 38 O *py 0.0000 0.0000 0.0000 0.0000 -0.0671 0.0000 0.0000 0.0000 0.0000 + 39 O 2pz 0.0048 0.1077 0.0005 -0.8170 0.0000 0.1984 0.0071 0.0099 -0.2252 + 40 O *pz -0.0038 0.0076 0.0001 0.0134 0.0000 0.0922 0.0023 -0.0010 -0.0276 + 41 O *pz -0.0018 -0.0242 0.0004 -0.0141 0.0000 0.3883 0.0108 -0.0078 -0.4818 + 42 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 O *d2- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 + 44 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 + 45 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0176 0.0000 0.0000 0.0000 0.0000 + 46 O *d0 0.0000 -0.0005 0.0000 0.0050 0.0000 -0.0009 0.0000 -0.0002 0.0091 + 47 O *d0 0.0001 -0.0017 0.0000 0.0176 0.0000 -0.0051 -0.0005 0.0006 -0.0258 + 48 O *d1+ 0.0000 0.0000 -0.0127 0.0000 0.0000 -0.0001 0.0029 -0.0278 -0.0007 + 49 O *d1+ 0.0000 0.0000 -0.0219 0.0001 0.0000 0.0018 -0.0595 0.1439 0.0046 + 50 O *d2+ -0.0001 -0.0040 0.0000 0.0034 0.0000 0.0028 0.0000 0.0002 -0.0209 + 51 O *d2+ 0.0006 -0.0083 0.0000 0.0062 0.0000 -0.0567 -0.0009 0.0014 0.0447 + 52 O *f3- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 53 O *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 O *f1- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 + 55 O *f0 0.0000 -0.0011 0.0000 -0.0002 0.0000 -0.0047 -0.0001 -0.0001 0.0112 + 56 O *f1+ 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0131 -0.0004 + 57 O *f2+ -0.0001 0.0029 0.0000 -0.0034 0.0000 0.0091 0.0002 0.0001 -0.0167 + 58 O *f3+ 0.0000 0.0000 0.0035 0.0000 0.0000 -0.0001 0.0031 -0.0168 -0.0004 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 1.1664 1.1691 1.9986 + 2s 0.0000 0.0000 1.8077 + 2px 0.0000 0.0000 1.3687 + 2pz 0.0000 0.0000 1.5982 + 2py 0.0000 0.0000 1.8368 + *s -0.5055 -0.5031 -0.0341 + *px 0.0198 0.0197 -0.1787 + *pz 0.0274 0.0274 -0.0071 + *py 0.0334 0.0339 0.0881 + *d2+ 0.0010 0.0010 0.0027 + *d1+ 0.0020 0.0020 0.0121 + *d0 0.0011 0.0012 0.0018 + *d1- 0.0009 0.0009 0.0017 + *d2- 0.0021 0.0020 0.0000 + *f3+ 0.0000 0.0000 0.0003 + *f2+ 0.0000 0.0000 0.0005 + *f1+ 0.0000 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0001 + Total 0.7485 0.7541 8.4974 + + N-E 0.2515 0.2459 -0.4974 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.0208 Y= 0.0000 Z= -1.9454 Total= 1.9455 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -3.9304 XY= 0.0000 XZ= 0.0062 YY= -7.3068 + YZ= 0.0000 ZZ= -6.0088 + In traceless form (Debye*Ang) + XX= 2.7275 XY= 0.0000 XZ= 0.0094 YY= -2.3372 + YZ= 0.0000 ZZ= -0.3902 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 H2 0.78398 0.00000 -0.18469 + 3 O 0.00000 0.00000 0.36937 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 53 + Deleted orbitals 0 + Total number of orbitals 58 + Number of basis functions 58 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.05651994 -123.06634779 37.85271205 0.00E+00 0.14E-02* 0.76E-03* 0.56E+01 0.59E+02 NoneDa 1. + 2 -76.05652613 -123.06636299 37.85272106 -0.62E-05* 0.46E-03* 0.18E-03* 0.17E-01 0.41E-02 Damp 0. + 3 -76.05652653 -123.06635633 37.85271400 -0.40E-06* 0.15E-03* 0.18E-03* 0.20E-02 0.77E-03 QNRc2D 1. + 4 -76.05652658 -123.06635988 37.85271749 -0.56E-07* 0.12E-03* 0.33E-04 0.40E-03 0.23E-03 QNRc2D 1. + 5 -76.05652660 -123.06635559 37.85271319 -0.14E-07* 0.11E-04 0.41E-05 0.90E-04 0.27E-04 QNRc2D 1. + 6 -76.05652660 -123.06636077 37.85271837 -0.24E-09 0.37E-05 0.11E-05 0.21E-04 0.12E-04 QNRc2D 1. + + Convergence after 6 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0565265971 + One-electron energy -123.0663607667 + Two-electron energy 37.8527183697 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 75.9860311199 + Virial theorem 1.0009277426 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000011207 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -20.5526 -1.3405 -0.7174 -0.5674 -0.5025 0.1427 0.2028 0.5522 0.5820 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0021 -0.3715 -0.6008 0.3498 0.0006 0.1224 0.0652 -0.3920 -0.3745 + 2 H1 *s -0.0001 0.1155 0.0835 -0.0436 -0.0018 0.2405 0.1120 -1.3861 -1.1611 + 3 H1 *s 0.0010 0.1360 0.1714 -0.1076 0.0005 0.8784 1.7054 0.7085 0.7181 + 4 H1 *px -0.0002 -0.0107 -0.0104 0.0093 0.0000 -0.0051 -0.0119 -0.0480 -0.0323 + 5 H1 *px -0.0005 -0.0098 -0.0207 0.0200 -0.0005 0.1567 0.1353 -0.0634 0.2146 + 6 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0001 0.0001 0.0001 0.0000 + 7 H1 *py 0.0000 0.0001 0.0003 -0.0002 -0.0307 -0.0001 -0.0009 0.0001 0.0011 + 8 H1 *pz -0.0001 -0.0069 -0.0122 -0.0015 -0.0001 -0.0001 -0.0115 -0.0283 -0.0173 + 9 H1 *pz -0.0003 -0.0042 -0.0226 -0.0139 -0.0002 0.1044 0.1088 0.0430 -0.0908 + 10 H1 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 -0.0001 0.0000 0.0000 + 11 H1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 -0.0001 0.0000 0.0001 + 12 H1 *d0 0.0000 0.0002 -0.0014 -0.0024 0.0000 0.0025 -0.0014 0.0093 -0.0148 + 13 H1 *d1+ 0.0001 -0.0019 -0.0057 0.0003 -0.0001 0.0176 0.0094 -0.0283 -0.0135 + 14 H1 *d2+ 0.0000 -0.0013 -0.0035 0.0031 -0.0001 0.0101 0.0089 -0.0175 -0.0065 + 15 H2 1s -0.0021 -0.3715 0.6008 0.3498 0.0006 0.1224 -0.0652 0.3920 -0.3745 + 16 H2 *s -0.0001 0.1155 -0.0835 -0.0436 -0.0018 0.2405 -0.1120 1.3861 -1.1610 + 17 H2 *s 0.0010 0.1360 -0.1714 -0.1076 0.0005 0.8784 -1.7054 -0.7085 0.7181 + 18 H2 *px 0.0002 0.0107 -0.0104 -0.0093 0.0000 0.0051 -0.0119 -0.0480 0.0323 + 19 H2 *px 0.0005 0.0098 -0.0207 -0.0200 0.0005 -0.1567 0.1353 -0.0634 -0.2146 + 20 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0001 -0.0001 -0.0001 0.0000 + 21 H2 *py 0.0000 0.0001 -0.0003 -0.0002 -0.0307 -0.0001 0.0009 -0.0001 0.0011 + 22 H2 *pz -0.0001 -0.0069 0.0122 -0.0015 -0.0001 -0.0001 0.0115 0.0283 -0.0173 + 23 H2 *pz -0.0003 -0.0042 0.0226 -0.0139 -0.0002 0.1044 -0.1088 -0.0430 -0.0908 + 24 H2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 -0.0001 0.0000 0.0000 + 25 H2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0001 0.0000 0.0001 + 26 H2 *d0 0.0000 0.0002 0.0014 -0.0024 0.0000 0.0025 0.0014 -0.0093 -0.0148 + 27 H2 *d1+ -0.0001 0.0019 -0.0057 -0.0003 0.0001 -0.0176 0.0094 -0.0283 0.0135 + 28 H2 *d2+ 0.0000 -0.0013 0.0035 0.0031 -0.0001 0.0101 -0.0089 0.0175 -0.0065 + 29 O 1s -0.9993 0.0087 0.0000 -0.0020 -0.0001 0.0304 0.0000 0.0000 0.0222 + 30 O 2s 0.0011 -0.8673 0.0000 -0.2922 -0.0017 -0.1829 0.0000 0.0000 0.3258 + 31 O *s -0.0010 0.0068 0.0000 -0.0041 0.0000 -0.0106 0.0000 0.0000 -0.0269 + 32 O *s 0.0009 0.0413 0.0000 -0.1531 0.0026 -1.5165 0.0000 0.0000 0.5439 + 33 O 2px 0.0000 0.0000 0.7262 0.0000 0.0000 0.0000 0.3478 -0.2755 0.0000 + 34 O *px 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0325 -0.1519 0.0000 + 35 O *px 0.0000 0.0000 -0.0899 0.0000 0.0000 0.0000 0.7480 -1.2157 0.0000 + 36 O 2py 0.0000 0.0002 0.0000 0.0017 -0.9221 0.0014 0.0000 0.0000 0.0016 + 37 O *py 0.0000 0.0000 0.0000 0.0000 0.0089 0.0008 0.0000 0.0000 0.0010 + 38 O *py 0.0000 0.0002 0.0000 0.0005 -0.0671 -0.0015 0.0000 0.0000 -0.0041 + 39 O 2pz 0.0048 0.1077 0.0000 -0.8170 -0.0012 0.1985 0.0000 0.0000 -0.2253 + 40 O *pz -0.0038 0.0076 0.0000 0.0134 -0.0004 0.0922 0.0000 0.0000 -0.0275 + 41 O *pz -0.0018 -0.0242 0.0000 -0.0141 -0.0011 0.3884 0.0000 0.0000 -0.4815 + 42 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 O *d2- 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0002 0.0000 + 44 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 -0.0001 + 45 O *d1- 0.0000 0.0000 0.0000 0.0001 0.0176 0.0000 0.0000 0.0000 0.0003 + 46 O *d0 0.0000 -0.0005 0.0000 0.0050 0.0000 -0.0009 0.0000 0.0000 0.0091 + 47 O *d0 0.0001 -0.0017 0.0000 0.0176 -0.0001 -0.0051 0.0000 0.0000 -0.0259 + 48 O *d1+ 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0000 0.0029 -0.0278 0.0000 + 49 O *d1+ 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0000 -0.0596 0.1439 0.0000 + 50 O *d2+ -0.0001 -0.0040 0.0000 0.0034 0.0000 0.0028 0.0000 0.0000 -0.0209 + 51 O *d2+ 0.0006 -0.0083 0.0000 0.0062 0.0000 -0.0567 0.0000 0.0000 0.0446 + 52 O *f3- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 53 O *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 O *f1- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 + 55 O *f0 0.0000 -0.0011 0.0000 -0.0002 0.0000 -0.0047 0.0000 0.0000 0.0112 + 56 O *f1+ 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0131 0.0000 + 57 O *f2+ -0.0001 0.0029 0.0000 -0.0034 0.0000 0.0091 0.0000 0.0000 -0.0167 + 58 O *f3+ 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0031 -0.0168 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 1.1677 1.1677 1.9986 + 2s 0.0000 0.0000 1.8077 + 2px 0.0000 0.0000 1.3687 + 2pz 0.0000 0.0000 1.5982 + 2py 0.0000 0.0000 1.8367 + *s -0.5043 -0.5043 -0.0341 + *px 0.0198 0.0198 -0.1787 + *pz 0.0274 0.0274 -0.0071 + *py 0.0337 0.0337 0.0881 + *d2+ 0.0010 0.0010 0.0027 + *d1+ 0.0020 0.0020 0.0121 + *d0 0.0012 0.0012 0.0018 + *d1- 0.0009 0.0009 0.0017 + *d2- 0.0020 0.0020 0.0000 + *f3+ 0.0000 0.0000 0.0003 + *f2+ 0.0000 0.0000 0.0005 + *f1+ 0.0000 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0001 + Total 0.7513 0.7513 8.4974 + + N-E 0.2487 0.2487 -0.4974 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0130 Z= -1.9454 Total= 1.9455 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -3.9303 XY= 0.0000 XZ= 0.0000 YY= -7.3068 + YZ= -0.0016 ZZ= -6.0088 + In traceless form (Debye*Ang) + XX= 2.7275 XY= 0.0000 XZ= 0.0000 YY= -2.3373 + YZ= -0.0024 ZZ= -0.3903 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:47 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 H2 0.78398 0.00000 -0.18469 + 3 O 0.00000 0.00000 0.36937 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 53 + Deleted orbitals 0 + Total number of orbitals 58 + Number of basis functions 58 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.05651639 -123.06635056 37.85271837 0.00E+00 0.18E-02* 0.13E-02* 0.56E+01 0.59E+02 NoneDa 0. + 2 -76.05652584 -123.06636479 37.85272315 -0.94E-05* 0.92E-03* 0.30E-03* 0.28E-01 0.27E-02 Damp 1. + 3 -76.05652646 -123.06635800 37.85271574 -0.62E-06* 0.22E-03* 0.30E-03* 0.18E-02 0.68E-03 QNRc2D 1. + 4 -76.05652656 -123.06636006 37.85271769 -0.11E-06* 0.21E-03* 0.65E-04 0.40E-03 0.21E-03 QNRc2D 1. + 5 -76.05652660 -123.06635576 37.85271336 -0.32E-07* 0.14E-04 0.72E-05 0.11E-03 0.24E-04 QNRc2D 1. + 6 -76.05652660 -123.06636087 37.85271847 -0.41E-09 0.28E-05 0.13E-05 0.20E-04 0.11E-04 QNRc2D 4. + + Convergence after 6 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0565265971 + One-electron energy -123.0663608688 + Two-electron energy 37.8527184719 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 75.9860312457 + Virial theorem 1.0009277409 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000012936 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -20.5526 -1.3405 -0.7174 -0.5674 -0.5025 0.1427 0.2028 0.5522 0.5820 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0021 -0.3715 -0.6008 0.3498 -0.0006 0.1224 0.0652 -0.3920 -0.3745 + 2 H1 *s -0.0001 0.1155 0.0835 -0.0436 0.0018 0.2405 0.1120 -1.3861 -1.1611 + 3 H1 *s 0.0010 0.1360 0.1714 -0.1076 -0.0005 0.8784 1.7054 0.7085 0.7181 + 4 H1 *px -0.0002 -0.0107 -0.0104 0.0093 0.0000 -0.0051 -0.0119 -0.0480 -0.0323 + 5 H1 *px -0.0005 -0.0098 -0.0207 0.0200 0.0005 0.1567 0.1353 -0.0634 0.2146 + 6 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0001 -0.0001 -0.0001 0.0000 + 7 H1 *py 0.0000 -0.0001 -0.0003 0.0002 -0.0307 0.0001 0.0009 -0.0001 -0.0011 + 8 H1 *pz -0.0001 -0.0069 -0.0122 -0.0015 0.0001 -0.0001 -0.0115 -0.0283 -0.0173 + 9 H1 *pz -0.0003 -0.0042 -0.0226 -0.0139 0.0002 0.1044 0.1088 0.0430 -0.0908 + 10 H1 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0001 0.0000 0.0000 + 11 H1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0001 0.0000 -0.0001 + 12 H1 *d0 0.0000 0.0002 -0.0014 -0.0024 0.0000 0.0025 -0.0014 0.0093 -0.0148 + 13 H1 *d1+ 0.0001 -0.0019 -0.0057 0.0003 0.0001 0.0176 0.0094 -0.0283 -0.0135 + 14 H1 *d2+ 0.0000 -0.0013 -0.0035 0.0031 0.0001 0.0101 0.0089 -0.0175 -0.0065 + 15 H2 1s -0.0021 -0.3715 0.6008 0.3498 -0.0006 0.1224 -0.0652 0.3920 -0.3745 + 16 H2 *s -0.0001 0.1155 -0.0835 -0.0436 0.0018 0.2405 -0.1120 1.3861 -1.1611 + 17 H2 *s 0.0010 0.1360 -0.1714 -0.1076 -0.0005 0.8784 -1.7054 -0.7085 0.7181 + 18 H2 *px 0.0002 0.0107 -0.0104 -0.0093 0.0000 0.0051 -0.0119 -0.0480 0.0323 + 19 H2 *px 0.0005 0.0098 -0.0207 -0.0200 -0.0005 -0.1567 0.1353 -0.0634 -0.2146 + 20 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0001 0.0001 0.0001 0.0000 + 21 H2 *py 0.0000 -0.0001 0.0003 0.0002 -0.0307 0.0001 -0.0009 0.0001 -0.0011 + 22 H2 *pz -0.0001 -0.0069 0.0122 -0.0015 0.0001 -0.0001 0.0115 0.0283 -0.0173 + 23 H2 *pz -0.0003 -0.0042 0.0226 -0.0139 0.0002 0.1044 -0.1088 -0.0430 -0.0908 + 24 H2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0001 0.0000 0.0000 + 25 H2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 -0.0001 0.0000 -0.0001 + 26 H2 *d0 0.0000 0.0002 0.0014 -0.0024 0.0000 0.0025 0.0014 -0.0093 -0.0148 + 27 H2 *d1+ -0.0001 0.0019 -0.0057 -0.0003 -0.0001 -0.0176 0.0094 -0.0283 0.0135 + 28 H2 *d2+ 0.0000 -0.0013 0.0035 0.0031 0.0001 0.0101 -0.0089 0.0175 -0.0065 + 29 O 1s -0.9993 0.0087 0.0000 -0.0020 0.0001 0.0304 0.0000 0.0000 0.0222 + 30 O 2s 0.0011 -0.8673 0.0000 -0.2922 0.0017 -0.1829 0.0000 0.0000 0.3258 + 31 O *s -0.0010 0.0068 0.0000 -0.0041 0.0000 -0.0106 0.0000 0.0000 -0.0269 + 32 O *s 0.0009 0.0413 0.0000 -0.1531 -0.0026 -1.5165 0.0000 0.0000 0.5439 + 33 O 2px 0.0000 0.0000 0.7262 0.0000 0.0000 0.0000 0.3478 -0.2755 0.0000 + 34 O *px 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0325 -0.1519 0.0000 + 35 O *px 0.0000 0.0000 -0.0899 0.0000 0.0000 0.0000 0.7480 -1.2157 0.0000 + 36 O 2py 0.0000 -0.0002 0.0000 -0.0017 -0.9221 -0.0014 0.0000 0.0000 -0.0016 + 37 O *py 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0008 0.0000 0.0000 -0.0010 + 38 O *py 0.0000 -0.0002 0.0000 -0.0005 -0.0671 0.0015 0.0000 0.0000 0.0041 + 39 O 2pz 0.0048 0.1077 0.0000 -0.8170 0.0012 0.1985 0.0000 0.0000 -0.2253 + 40 O *pz -0.0038 0.0076 0.0000 0.0134 0.0004 0.0922 0.0000 0.0000 -0.0275 + 41 O *pz -0.0018 -0.0242 0.0000 -0.0141 0.0011 0.3884 0.0000 0.0000 -0.4815 + 42 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 O *d2- 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0002 0.0000 + 44 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0001 + 45 O *d1- 0.0000 0.0000 0.0000 -0.0001 0.0176 0.0000 0.0000 0.0000 -0.0003 + 46 O *d0 0.0000 -0.0005 0.0000 0.0050 0.0000 -0.0009 0.0000 0.0000 0.0091 + 47 O *d0 0.0001 -0.0017 0.0000 0.0176 0.0001 -0.0051 0.0000 0.0000 -0.0259 + 48 O *d1+ 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0000 0.0029 -0.0278 0.0000 + 49 O *d1+ 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0000 -0.0596 0.1439 0.0000 + 50 O *d2+ -0.0001 -0.0040 0.0000 0.0034 0.0000 0.0028 0.0000 0.0000 -0.0209 + 51 O *d2+ 0.0006 -0.0083 0.0000 0.0062 0.0000 -0.0567 0.0000 0.0000 0.0446 + 52 O *f3- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 53 O *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 O *f1- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 + 55 O *f0 0.0000 -0.0011 0.0000 -0.0002 0.0000 -0.0047 0.0000 0.0000 0.0112 + 56 O *f1+ 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0131 0.0000 + 57 O *f2+ -0.0001 0.0029 0.0000 -0.0034 0.0000 0.0091 0.0000 0.0000 -0.0167 + 58 O *f3+ 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0031 -0.0168 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 1.1677 1.1677 1.9986 + 2s 0.0000 0.0000 1.8077 + 2px 0.0000 0.0000 1.3687 + 2pz 0.0000 0.0000 1.5982 + 2py 0.0000 0.0000 1.8367 + *s -0.5043 -0.5043 -0.0341 + *px 0.0198 0.0198 -0.1787 + *pz 0.0274 0.0274 -0.0071 + *py 0.0337 0.0337 0.0881 + *d2+ 0.0010 0.0010 0.0027 + *d1+ 0.0020 0.0020 0.0121 + *d0 0.0012 0.0012 0.0018 + *d1- 0.0009 0.0009 0.0017 + *d2- 0.0020 0.0020 0.0000 + *f3+ 0.0000 0.0000 0.0003 + *f2+ 0.0000 0.0000 0.0005 + *f1+ 0.0000 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0001 + Total 0.7513 0.7513 8.4974 + + N-E 0.2487 0.2487 -0.4974 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= -0.0130 Z= -1.9454 Total= 1.9455 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -3.9303 XY= 0.0000 XZ= 0.0000 YY= -7.3068 + YZ= 0.0016 ZZ= -6.0088 + In traceless form (Debye*Ang) + XX= 2.7275 XY= 0.0000 XZ= 0.0000 YY= -2.3373 + YZ= 0.0024 ZZ= -0.3903 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:47 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 H2 0.78398 0.00000 -0.18469 + 3 O 0.00000 0.00000 0.36937 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 53 + Deleted orbitals 0 + Total number of orbitals 58 + Number of basis functions 58 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.05575610 -123.06559037 37.85271847 0.00E+00 0.13E-02* 0.73E-03* 0.56E+01 0.59E+02 NoneDa 1. + 2 -76.05576145 -123.06164561 37.84876836 -0.54E-05* 0.46E-03* 0.18E-03* 0.16E-01 0.34E-02 Damp 0. + 3 -76.05576184 -123.06446898 37.85159134 -0.39E-06* 0.20E-03* 0.18E-03* 0.22E-02 0.12E-02 QNRc2D 0. + 4 -76.05576191 -123.06257026 37.84969255 -0.70E-07* 0.10E-03* 0.62E-04 0.91E-03 0.33E-02 QNRc2D 1. + 5 -76.05576193 -123.06317328 37.85029554 -0.23E-07* 0.35E-04* 0.11E-04 0.19E-03 0.89E-03 QNRc2D 1. + 6 -76.05576193 -123.06326974 37.85039201 -0.15E-08* 0.73E-05 0.24E-05 0.44E-04 0.12E-04 QNRc2D 1. + 7 -76.05576193 -123.06326632 37.85038858 -0.80E-10 0.11E-05 0.31E-06 0.87E-05 0.17E-04 QNRc2D 1. + + Convergence after 7 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0557619341 + One-electron energy -123.0632663156 + Two-electron energy 37.8503885817 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 75.9865107243 + Virial theorem 1.0009113619 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000003088 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -20.5529 -1.3408 -0.7176 -0.5673 -0.5027 0.1417 0.2016 0.5521 0.5812 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0021 -0.3716 -0.6009 0.3497 0.0000 0.1222 0.0650 -0.3921 -0.3745 + 2 H1 *s -0.0001 0.1155 0.0828 -0.0429 0.0000 0.2366 0.1144 -1.3785 -1.1606 + 3 H1 *s 0.0010 0.1361 0.1711 -0.1068 0.0000 0.8786 1.7063 0.7144 0.7178 + 4 H1 *px -0.0002 -0.0107 -0.0104 0.0092 0.0000 -0.0051 -0.0118 -0.0477 -0.0323 + 5 H1 *px -0.0005 -0.0098 -0.0208 0.0203 0.0000 0.1556 0.1362 -0.0603 0.2150 + 6 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 7 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 0.0000 0.0000 + 8 H1 *pz -0.0001 -0.0069 -0.0122 -0.0015 0.0000 -0.0001 -0.0114 -0.0282 -0.0173 + 9 H1 *pz -0.0003 -0.0042 -0.0226 -0.0142 0.0000 0.1037 0.1091 0.0468 -0.0899 + 10 H1 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 11 H1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 + 12 H1 *d0 0.0000 0.0002 -0.0014 -0.0024 0.0000 0.0025 -0.0015 0.0092 -0.0148 + 13 H1 *d1+ 0.0001 -0.0019 -0.0057 0.0002 0.0000 0.0175 0.0095 -0.0280 -0.0135 + 14 H1 *d2+ 0.0000 -0.0013 -0.0035 0.0032 0.0000 0.0100 0.0090 -0.0172 -0.0064 + 15 H2 1s -0.0021 -0.3716 0.6009 0.3497 0.0000 0.1222 -0.0650 0.3921 -0.3745 + 16 H2 *s -0.0001 0.1155 -0.0828 -0.0429 0.0000 0.2366 -0.1144 1.3785 -1.1606 + 17 H2 *s 0.0010 0.1361 -0.1711 -0.1068 0.0000 0.8786 -1.7063 -0.7144 0.7178 + 18 H2 *px 0.0002 0.0107 -0.0104 -0.0092 0.0000 0.0051 -0.0118 -0.0477 0.0323 + 19 H2 *px 0.0005 0.0098 -0.0208 -0.0203 0.0000 -0.1556 0.1362 -0.0603 -0.2150 + 20 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 21 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 0.0000 0.0000 + 22 H2 *pz -0.0001 -0.0069 0.0122 -0.0015 0.0000 -0.0001 0.0114 0.0282 -0.0173 + 23 H2 *pz -0.0003 -0.0042 0.0226 -0.0142 0.0000 0.1037 -0.1091 -0.0468 -0.0899 + 24 H2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 + 25 H2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 + 26 H2 *d0 0.0000 0.0002 0.0014 -0.0024 0.0000 0.0025 0.0015 -0.0092 -0.0148 + 27 H2 *d1+ -0.0001 0.0019 -0.0057 -0.0002 0.0000 -0.0175 0.0095 -0.0280 0.0135 + 28 H2 *d2+ 0.0000 -0.0013 0.0035 0.0032 0.0000 0.0100 -0.0090 0.0172 -0.0064 + 29 O 1s -0.9993 0.0087 0.0000 -0.0020 0.0000 0.0308 0.0000 0.0000 0.0222 + 30 O 2s 0.0011 -0.8673 0.0000 -0.2933 0.0000 -0.1810 0.0000 0.0000 0.3261 + 31 O *s -0.0010 0.0068 0.0000 -0.0041 0.0000 -0.0108 0.0000 0.0000 -0.0269 + 32 O *s 0.0009 0.0414 0.0000 -0.1541 0.0000 -1.5119 0.0000 0.0000 0.5425 + 33 O 2px 0.0000 0.0000 0.7260 0.0000 0.0000 0.0000 0.3475 -0.2778 0.0000 + 34 O *px 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0000 0.0330 -0.1500 0.0000 + 35 O *px 0.0000 0.0000 -0.0908 0.0000 0.0000 0.0000 0.7513 -1.2022 0.0000 + 36 O 2py 0.0000 0.0000 0.0000 0.0000 -0.9222 0.0000 0.0000 0.0000 0.0000 + 37 O *py 0.0000 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 + 38 O *py 0.0000 0.0000 0.0000 0.0000 -0.0667 0.0000 0.0000 0.0000 0.0000 + 39 O 2pz 0.0048 0.1079 0.0000 -0.8168 0.0000 0.1998 0.0000 0.0000 -0.2256 + 40 O *pz -0.0038 0.0076 0.0000 0.0135 0.0000 0.0923 0.0000 0.0000 -0.0271 + 41 O *pz -0.0018 -0.0240 0.0000 -0.0130 0.0000 0.3844 0.0000 0.0000 -0.4820 + 42 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 44 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 + 45 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0178 0.0000 0.0000 0.0000 0.0000 + 46 O *d0 0.0000 -0.0005 0.0000 0.0050 0.0000 -0.0009 0.0000 0.0000 0.0091 + 47 O *d0 0.0001 -0.0017 0.0000 0.0177 0.0000 -0.0051 0.0000 0.0000 -0.0257 + 48 O *d1+ 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0000 0.0029 -0.0277 0.0000 + 49 O *d1+ 0.0000 0.0000 -0.0219 0.0000 0.0000 0.0000 -0.0604 0.1422 0.0000 + 50 O *d2+ -0.0001 -0.0040 0.0000 0.0034 0.0000 0.0027 0.0000 0.0000 -0.0209 + 51 O *d2+ 0.0006 -0.0083 0.0000 0.0062 0.0000 -0.0563 0.0000 0.0000 0.0447 + 52 O *f3- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 53 O *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 O *f1- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 + 55 O *f0 0.0000 -0.0011 0.0000 -0.0002 0.0000 -0.0047 0.0000 0.0000 0.0112 + 56 O *f1+ 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0130 0.0000 + 57 O *f2+ -0.0001 0.0029 0.0000 -0.0034 0.0000 0.0091 0.0000 0.0000 -0.0167 + 58 O *f3+ 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0031 -0.0167 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 1.1685 1.1685 1.9986 + 2s 0.0000 0.0000 1.8082 + 2px 0.0000 0.0000 1.3680 + 2pz 0.0000 0.0000 1.5976 + 2py 0.0000 0.0000 1.8370 + *s -0.5033 -0.5033 -0.0340 + *px 0.0198 0.0198 -0.1802 + *pz 0.0276 0.0276 -0.0089 + *py 0.0339 0.0339 0.0874 + *d2+ 0.0010 0.0010 0.0027 + *d1+ 0.0020 0.0020 0.0121 + *d0 0.0012 0.0012 0.0018 + *d1- 0.0009 0.0009 0.0018 + *d2- 0.0021 0.0021 0.0000 + *f3+ 0.0000 0.0000 0.0003 + *f2+ 0.0000 0.0000 0.0005 + *f1+ 0.0000 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0001 + Total 0.7535 0.7535 8.4929 + + N-E 0.2465 0.2465 -0.4929 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9287 Total= 1.9287 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -3.9352 XY= 0.0000 XZ= 0.0000 YY= -7.3055 + YZ= 0.0000 ZZ= -6.0122 + In traceless form (Debye*Ang) + XX= 2.7237 XY= 0.0000 XZ= 0.0000 YY= -2.3318 + YZ= 0.0000 ZZ= -0.3919 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:48 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:40 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -0.78398 0.00000 -0.18469 + 2 H2 0.78398 0.00000 -0.18469 + 3 O 0.00000 0.00000 0.36937 + -------------------------------------------- + Nuclear repulsion energy = 9.157116 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 5 + Secondary orbitals 53 + Deleted orbitals 0 + Total number of orbitals 58 + Number of basis functions 58 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 20 + Maximum number of NDDO SCF iterations 20 + Maximum number of HF SCF iterations 20 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.05727958 -123.06478396 37.85038858 0.00E+00 0.26E-02* 0.15E-02* 0.56E+01 0.59E+02 NoneDa 1. + 2 -76.05729155 -123.07269596 37.85828861 -0.12E-04* 0.78E-03* 0.36E-03* 0.18E-01 0.57E-02 Damp 1. + 3 -76.05729249 -123.06704286 37.85263457 -0.93E-06* 0.33E-03* 0.36E-03* 0.37E-02 0.25E-02 QNRc2D 0. + 4 -76.05729267 -123.06996893 37.85556046 -0.19E-06* 0.15E-03* 0.73E-04 0.11E-02 0.49E-02 QNRc2D 1. + 5 -76.05729272 -123.06957769 37.85516917 -0.43E-07* 0.60E-04* 0.22E-04 0.22E-03 0.11E-02 QNRc2D 1. + 6 -76.05729272 -123.06944516 37.85503664 -0.42E-08* 0.65E-05 0.33E-05 0.45E-04 0.20E-04 QNRc2D 1. + 7 -76.05729272 -123.06944512 37.85503659 -0.82E-10 0.95E-06 0.55E-06 0.11E-04 0.18E-04 QNRc2D 1. + + Convergence after 7 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0572927225 + One-electron energy -123.0694451159 + Two-electron energy 37.8550365936 + Nuclear repulsion energy 9.1571157998 + Kinetic energy (interpolated) 75.9855479497 + Virial theorem 1.0009441897 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000005545 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 + Energy -20.5524 -1.3403 -0.7172 -0.5674 -0.5024 0.1437 0.2039 0.5522 0.5828 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0021 -0.3713 -0.6006 0.3500 0.0000 0.1227 0.0654 -0.3919 -0.3744 + 2 H1 *s -0.0001 0.1155 0.0842 -0.0443 0.0000 0.2445 0.1095 -1.3937 -1.1614 + 3 H1 *s 0.0010 0.1360 0.1717 -0.1083 0.0000 0.8782 1.7045 0.7025 0.7184 + 4 H1 *px -0.0002 -0.0107 -0.0103 0.0093 0.0000 -0.0051 -0.0120 -0.0482 -0.0323 + 5 H1 *px -0.0005 -0.0098 -0.0205 0.0196 0.0000 0.1578 0.1343 -0.0666 0.2143 + 6 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 7 H1 *py 0.0000 0.0000 0.0000 0.0000 -0.0304 0.0000 0.0000 0.0000 0.0000 + 8 H1 *pz -0.0001 -0.0069 -0.0121 -0.0015 0.0000 -0.0002 -0.0117 -0.0283 -0.0173 + 9 H1 *pz -0.0003 -0.0043 -0.0226 -0.0136 0.0000 0.1051 0.1085 0.0391 -0.0917 + 10 H1 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 11 H1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 + 12 H1 *d0 0.0000 0.0002 -0.0014 -0.0024 0.0000 0.0025 -0.0014 0.0093 -0.0148 + 13 H1 *d1+ 0.0001 -0.0019 -0.0057 0.0003 0.0000 0.0176 0.0092 -0.0287 -0.0135 + 14 H1 *d2+ 0.0000 -0.0013 -0.0035 0.0031 0.0000 0.0101 0.0088 -0.0177 -0.0065 + 15 H2 1s -0.0021 -0.3713 0.6006 0.3500 0.0000 0.1227 -0.0654 0.3919 -0.3744 + 16 H2 *s -0.0001 0.1155 -0.0842 -0.0443 0.0000 0.2445 -0.1095 1.3937 -1.1614 + 17 H2 *s 0.0010 0.1360 -0.1717 -0.1083 0.0000 0.8782 -1.7045 -0.7025 0.7184 + 18 H2 *px 0.0002 0.0107 -0.0103 -0.0093 0.0000 0.0051 -0.0120 -0.0482 0.0323 + 19 H2 *px 0.0005 0.0098 -0.0205 -0.0196 0.0000 -0.1578 0.1343 -0.0666 -0.2143 + 20 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 + 21 H2 *py 0.0000 0.0000 0.0000 0.0000 -0.0304 0.0000 0.0000 0.0000 0.0000 + 22 H2 *pz -0.0001 -0.0069 0.0121 -0.0015 0.0000 -0.0002 0.0117 0.0283 -0.0173 + 23 H2 *pz -0.0003 -0.0043 0.0226 -0.0136 0.0000 0.1051 -0.1085 -0.0391 -0.0917 + 24 H2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 + 25 H2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 0.0000 + 26 H2 *d0 0.0000 0.0002 0.0014 -0.0024 0.0000 0.0025 0.0014 -0.0093 -0.0148 + 27 H2 *d1+ -0.0001 0.0019 -0.0057 -0.0003 0.0000 -0.0176 0.0092 -0.0287 0.0135 + 28 H2 *d2+ 0.0000 -0.0013 0.0035 0.0031 0.0000 0.0101 -0.0088 0.0177 -0.0065 + 29 O 1s -0.9993 0.0087 0.0000 -0.0019 0.0000 0.0301 0.0000 0.0000 0.0223 + 30 O 2s 0.0011 -0.8674 0.0000 -0.2911 0.0000 -0.1849 0.0000 0.0000 0.3256 + 31 O *s -0.0010 0.0068 0.0000 -0.0041 0.0000 -0.0104 0.0000 0.0000 -0.0269 + 32 O *s 0.0009 0.0411 0.0000 -0.1521 0.0000 -1.5212 0.0000 0.0000 0.5451 + 33 O 2px 0.0000 0.0000 0.7264 0.0000 0.0000 0.0000 0.3480 -0.2731 0.0000 + 34 O *px 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0321 -0.1538 0.0000 + 35 O *px 0.0000 0.0000 -0.0891 0.0000 0.0000 0.0000 0.7448 -1.2291 0.0000 + 36 O 2py 0.0000 0.0000 0.0000 0.0000 -0.9220 0.0000 0.0000 0.0000 0.0000 + 37 O *py 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000 0.0000 + 38 O *py 0.0000 0.0000 0.0000 0.0000 -0.0676 0.0000 0.0000 0.0000 0.0000 + 39 O 2pz 0.0048 0.1075 0.0000 -0.8172 0.0000 0.1972 0.0000 0.0000 -0.2251 + 40 O *pz -0.0038 0.0076 0.0000 0.0133 0.0000 0.0921 0.0000 0.0000 -0.0279 + 41 O *pz -0.0018 -0.0244 0.0000 -0.0152 0.0000 0.3925 0.0000 0.0000 -0.4808 + 42 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 O *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 44 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 + 45 O *d1- 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 0.0000 + 46 O *d0 0.0000 -0.0005 0.0000 0.0050 0.0000 -0.0009 0.0000 0.0000 0.0091 + 47 O *d0 0.0001 -0.0017 0.0000 0.0176 0.0000 -0.0051 0.0000 0.0000 -0.0260 + 48 O *d1+ 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0000 0.0028 -0.0279 0.0000 + 49 O *d1+ 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0000 -0.0587 0.1456 0.0000 + 50 O *d2+ -0.0001 -0.0040 0.0000 0.0034 0.0000 0.0028 0.0000 0.0000 -0.0209 + 51 O *d2+ 0.0006 -0.0083 0.0000 0.0061 0.0000 -0.0572 0.0000 0.0000 0.0445 + 52 O *f3- 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 + 53 O *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 O *f1- 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 + 55 O *f0 0.0000 -0.0011 0.0000 -0.0003 0.0000 -0.0047 0.0000 0.0000 0.0112 + 56 O *f1+ 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 -0.0132 0.0000 + 57 O *f2+ -0.0001 0.0029 0.0000 -0.0034 0.0000 0.0091 0.0000 0.0000 -0.0167 + 58 O *f3+ 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0030 -0.0169 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 1.1670 1.1670 1.9986 + 2s 0.0000 0.0000 1.8072 + 2px 0.0000 0.0000 1.3693 + 2pz 0.0000 0.0000 1.5989 + 2py 0.0000 0.0000 1.8365 + *s -0.5053 -0.5053 -0.0342 + *px 0.0197 0.0197 -0.1772 + *pz 0.0273 0.0273 -0.0053 + *py 0.0334 0.0334 0.0889 + *d2+ 0.0009 0.0009 0.0027 + *d1+ 0.0019 0.0019 0.0121 + *d0 0.0011 0.0011 0.0017 + *d1- 0.0009 0.0009 0.0017 + *d2- 0.0020 0.0020 0.0000 + *f3+ 0.0000 0.0000 0.0003 + *f2+ 0.0000 0.0000 0.0005 + *f1+ 0.0000 0.0000 0.0000 + *f0 0.0000 0.0000 0.0000 + *f1- 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0001 + Total 0.7490 0.7490 8.5019 + + N-E 0.2510 0.2510 -0.5019 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9621 Total= 1.9621 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.3074 + XX= -3.9255 XY= 0.0000 XZ= 0.0000 YY= -7.3082 + YZ= 0.0000 ZZ= -6.0055 + In traceless form (Debye*Ang) + XX= 2.7313 XY= 0.0000 XZ= 0.0000 YY= -2.3427 + YZ= 0.0000 ZZ= -0.3887 + + D y n a m i c P r o p e r t i e s + + Properties computed with FFPT + + + ********************************************************************************** + * * + * The Localized properties * + * * + ********************************************************************************** + + + + ==================== + ATOMIC DOMAIN: H1 + ==================== + Domain center: : -1.48149974 0.00000000 -0.34900685 / bohr + Expansion center: -1.48149974 0.00000000 -0.34900685 / bohr + Total charge : 0.35171943 + + Electronic multipole moments: +Electronic Charge + -0.64828057 + +Electronic Dipole + 0.10330994 0.00000000 0.06999566 +... with nuclear contribution + 0.10330994 0.00000000 0.06999566 + +Electronic Quadrupole + -0.47493827 0.00000000 -0.03424839 -0.46621339 0.00000000 -0.50206841 +... with nuclear contribution + -0.47493827 0.00000000 -0.03424839 -0.46621339 0.00000000 -0.50206841 + + +Dipole magnitude: 0.12478917 + + + + Symmetrized Local Polarizability Tensor + --------------------------------------- + mat. size = 3x 3 + + 0.59974327 + 0.00013893 0.42456196 + 0.11495497 0.00004264 0.45669981 + +Isotropic Polarizability: 0.49366834 + + + + ==================== + ATOMIC DOMAIN: H2 + ==================== + Domain center: : 1.48149974 0.00000000 -0.34900685 / bohr + Expansion center: 1.48149974 0.00000000 -0.34900685 / bohr + Total charge : 0.35171943 + + Electronic multipole moments: +Electronic Charge + -0.64828057 + +Electronic Dipole + -0.10330994 0.00000000 0.06999566 +... with nuclear contribution + -0.10330994 0.00000000 0.06999566 + +Electronic Quadrupole + -0.47493827 0.00000000 0.03424839 -0.46621339 0.00000000 -0.50206841 +... with nuclear contribution + -0.47493827 0.00000000 0.03424839 -0.46621339 0.00000000 -0.50206841 + + +Dipole magnitude: 0.12478917 + + + + Symmetrized Local Polarizability Tensor + --------------------------------------- + mat. size = 3x 3 + + 0.59969625 + 0.00014031 0.42456018 + -0.11493684 -0.00016365 0.45669981 + +Isotropic Polarizability: 0.49365208 + + + + ========================= + BOND DOMAIN: O ,H1 + ========================= + Domain center: : -0.74074987 0.00000000 0.17450343 / bohr + Expansion center: -0.74074987 0.00000000 0.17450343 / bohr + Total charge : 0.00000000 + + Electronic multipole moments: +Electronic Charge + 0.00000000 + +Electronic Dipole + 0.10023328 0.00000000 0.11470275 + +Electronic Quadrupole + 0.53710687 0.00000000 0.43066796 0.04316104 0.00000000 0.36285790 + + +Dipole magnitude: 0.15232673 + + + + Symmetrized Local Polarizability Tensor + --------------------------------------- + mat. size = 3x 3 + + 3.11619527 + 0.00019911 1.25132346 + 2.11363325 0.00111442 2.12790474 + +Isotropic Polarizability: 2.16514115 + + + + ========================= + BOND DOMAIN: O ,H2 + ========================= + Domain center: : 0.74074987 0.00000000 0.17450343 / bohr + Expansion center: 0.74074987 0.00000000 0.17450343 / bohr + Total charge : 0.00000000 + + Electronic multipole moments: +Electronic Charge + 0.00000000 + +Electronic Dipole + -0.10023328 0.00000000 0.11470275 + +Electronic Quadrupole + 0.53710687 0.00000000 -0.43066796 0.04316104 0.00000000 0.36285790 + + +Dipole magnitude: 0.15232673 + + + + Symmetrized Local Polarizability Tensor + --------------------------------------- + mat. size = 3x 3 + + 3.11568759 + 0.00019821 1.25132443 + -2.11327482 -0.00142746 2.12790473 + +Isotropic Polarizability: 2.16497225 + + + + ==================== + ATOMIC DOMAIN: O + ==================== + Domain center: : 0.00000000 0.00000000 0.69801370 / bohr + Expansion center: 0.00000000 0.00000000 0.69801370 / bohr + Total charge : -0.70343886 + + Electronic multipole moments: +Electronic Charge + -8.70343886 + +Electronic Dipole + 0.00000000 0.00000000 -0.39827574 +... with nuclear contribution + 0.00000000 0.00000000 -0.39827574 + +Electronic Quadrupole + -3.68114747 0.00000000 0.00000000 -4.58632761 0.00000000 -4.24741556 +... with nuclear contribution + -3.68114747 0.00000000 0.00000000 -4.58632761 0.00000000 -4.24741556 + + +Dipole magnitude: 0.39827574 + + + + Symmetrized Local Polarizability Tensor + --------------------------------------- + mat. size = 3x 3 + + 0.76145382 + -0.00001648 1.75278523 + -0.00007538 0.00035773 1.39756345 + +Isotropic Polarizability: 1.30393417 + + === Charge capacitance for bonds === +O H1 0.99736503 +O H2 0.99719815 + === =========================== === + + + + + ********************************************************************************** + * * + * The Molecular Multipole Moments * + * * + ********************************************************************************** + Expansion center: 0.00000000 0.00000000 0.48860959 / bohr + + + +l=0 + +xyz Nuclear Electronic Molecular + +000 10.00000000 -10.00000000 0.00000000 + +l=1 + +xyz Nuclear Electronic Molecular + +100 0.00000000 0.00000000 0.00000000 +010 0.00000000 0.00000000 0.00000000 +001 0.00000000 -0.76539388 -0.76539388 + +l=2 + +xyz Nuclear Electronic Molecular + +200 4.38968294 -7.31176220 -2.92207926 +110 0.00000000 0.00000000 0.00000000 +101 0.00000000 0.00000000 0.00000000 +020 0.00000000 -5.43243232 -5.43243232 +011 0.00000000 0.00000000 0.00000000 +002 1.75400326 -6.36258665 -4.60858339 + + Molecular Polarizability Tensor + ------------------------------- + mat. size = 3x 3 + + 8.19277620 + 0.00066007 5.10455526 + 0.00030118 -0.00007632 6.56677254 + + ********************************************************************************** + * * + * Errors introduced by zeroing multipole moments greater than l = 1 * + * * + ********************************************************************************** + +l=2 + + m Original New Error Percent + + -2 0.00000000 0.00000000 0.00000000 0.00 + -1 0.00000000 0.00000000 0.00000000 0.00 + 0 -0.24902710 -0.23100495 -0.01802215 7.24 + 1 0.00000000 0.00000000 0.00000000 0.00 + 2 1.25517653 0.31736551 0.93781103 74.72 + +Root mean square = 0.41947928 + + ********************************************************************************** + * * + * Errors introduced by zeroing multipole moments greater than l = 0 * + * * + ********************************************************************************** + +l=1 + + m Original New Error Percent + + -1 0.00000000 0.00000000 0.00000000 0.00 + 0 -0.76539388 -0.73651494 -0.02887893 3.77 + 1 0.00000000 0.00000000 0.00000000 0.00 + +Root mean square = 0.01667326 + +l=2 + + m Original New Error Percent + + -2 0.00000000 0.00000000 0.00000000 0.00 + -1 0.00000000 0.00000000 0.00000000 0.00 + 0 -0.24902710 -0.17856325 -0.07046385 28.30 + 1 0.00000000 0.00000000 0.00000000 0.00 + 2 1.25517653 0.77196839 0.48320814 38.50 + +Root mean square = 0.21838281 + + WARNING: The calculation were performed with at + least one non-ANO basis! The results + might therefore be erroneous. +--- Stop Module: loprop at Fri Oct 7 14:41:49 2016 /rc=0 --- +*** +--- Start Module: grid_it at Fri Oct 7 14:41:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GRID_IT with 2000 MB of memory + at 14:41:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input vectors read from INPORB + Orbital file label: * SCF orbitals + Number of grid points in file: 3 + + Total number of MOs : 58 + Number MOs for grid : 13 + Batches processed in increments of: 18432 + + list of grids +GridName= 1 12 0.8020 (0.00) s +GridName= 1 11 0.7883 (0.00) s +GridName= 1 10 0.6728 (0.00) s +GridName= 1 9 0.5828 (0.00) s +GridName= 1 8 0.5522 (0.00) s +GridName= 1 7 0.2039 (0.00) s +GridName= 1 6 0.1437 (0.00) s +GridName= 1 5 -0.5024 (2.00) i +GridName= 1 4 -0.5674 (2.00) i +GridName= 1 3 -0.7172 (2.00) i +GridName= 1 2 -1.3403 (2.00) i +GridName= 1 1 -20.5524 (2.00) i + +************************************************************ + Atom x y z Density +H1 -1.481 0.000 -0.349 0.4037156914E+00 +H2 1.481 0.000 -0.349 0.4037156914E+00 +O 0.000 0.000 0.698 0.2985121842E+03 +--- Stop Module: grid_it at Fri Oct 7 14:41:50 2016 /rc=0 --- +*** +--- Start Module: grid_it at Fri Oct 7 14:41:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GRID_IT with 2000 MB of memory + at 14:41:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input vectors read from INPORB + Orbital file label: * SCF orbitals + Number of grid points in file: 19375 + + Total number of MOs : 58 + Number MOs for grid : 13 + Batches processed in increments of: 18432 + + list of grids +GridName= 1 12 0.8020 (0.00) s +GridName= 1 11 0.7883 (0.00) s +GridName= 1 10 0.6728 (0.00) s +GridName= 1 9 0.5828 (0.00) s +GridName= 1 8 0.5522 (0.00) s +GridName= 1 7 0.2039 (0.00) s +GridName= 1 6 0.1437 (0.00) s +GridName= 1 5 -0.5024 (2.00) i +GridName= 1 4 -0.5674 (2.00) i +GridName= 1 3 -0.7172 (2.00) i +GridName= 1 2 -1.3403 (2.00) i +GridName= 1 1 -20.5524 (2.00) i + +--- Stop Module: grid_it at Fri Oct 7 14:41:51 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:41:51 2016 /rc=0 --- +--- Module auto spent 11 seconds diff --git a/test/examples/test053.input.out b/test/examples/test053.input.out new file mode 100644 index 0000000000000000000000000000000000000000..eba3d750dd83dda653d9d9a47ef4e8c3f7402316 --- /dev/null +++ b/test/examples/test053.input.out @@ -0,0 +1,1032 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test053 + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test053.1324 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 16:16:20 2016 + +++ --------- Input file --------- + + &GATEWAY + Title + Durene molecule + Coord + $MOLCAS/Test/input/test053.xyz + basis + STO-3G + group + C1 + &SEWARD + >>COPY $MOLCAS/Test/input/test053.GvOrb INPORB + &RASSCF + LUMORB + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 16:16:20 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 16:16:20 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Title: + Durene molecule + + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.STO-3G..... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C2 2.665270 0.000000 0.000000 1.410400 0.000000 0.000000 + 3 C3 3.960866 2.308678 0.000000 2.096000 1.221700 0.000000 + 4 C4 2.665648 4.616790 -0.003402 1.410600 2.443100 -0.001800 + 5 C5 0.000000 4.616790 -0.005102 0.000000 2.443100 -0.002700 + 6 C6 -1.295407 2.308678 -0.003590 -0.685500 1.221700 -0.001900 + 7 C7 4.119036 -2.423952 0.004157 2.179700 -1.282700 0.002200 + 8 C8 4.119792 7.040553 -0.007937 2.180100 3.725700 -0.004200 + 9 C9 -1.453955 7.040742 -0.008882 -0.769400 3.725800 -0.004700 + 10 C10 -1.454333 -2.423574 0.000378 -0.769600 -1.282500 0.000200 + 11 H11 -3.505064 6.739519 -0.062928 -1.854800 3.566400 -0.033300 + 12 H12 -0.965083 8.210671 -1.653132 -0.510700 4.344900 -0.874800 + 13 H13 -1.044452 8.158137 1.693762 -0.552700 4.317100 0.896300 + 14 H14 -3.505253 -2.122351 0.055369 -1.854900 -1.123100 0.029300 + 15 H15 -0.965272 -3.596527 1.642550 -0.510800 -1.903200 0.869200 + 16 H16 -1.045019 -3.538134 -1.703777 -0.553000 -1.872300 -0.901600 + 17 H17 6.170901 6.739141 0.046865 3.265500 3.566200 0.024800 + 18 H18 3.631298 8.216340 1.632345 1.921600 4.347900 0.863800 + 19 H19 3.710288 8.152279 -1.713982 1.963400 4.314000 -0.907000 + 20 H20 6.170334 -2.122918 -0.047243 3.265200 -1.123400 -0.025000 + 21 H21 3.632810 -3.597472 -1.638393 1.922400 -1.903700 -0.867000 + 22 H22 3.706698 -3.537945 1.708123 1.961500 -1.872200 0.903900 + 23 H23 6.018211 2.309056 0.003213 3.184700 1.221900 0.001700 + 24 H24 -3.352941 2.307545 -0.005858 -1.774300 1.221100 -0.003100 + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 23 H23 3 C3 2.057347 1.088701 + 24 H24 6 C6 2.057535 1.088801 + 14 H14 10 C10 2.073652 1.097329 + 11 H11 9 C9 2.073814 1.097415 + 17 H17 8 C8 2.073861 1.097440 + 20 H20 7 C7 2.073906 1.097464 + 12 H12 9 C9 2.076365 1.098765 + 18 H18 8 C8 2.076424 1.098796 + 21 H21 7 C7 + 15 H15 10 C10 2.076470 1.098821 + 16 H16 10 C10 2.077000 1.099101 + 19 H19 8 C8 2.077069 1.099138 + 22 H22 7 C7 2.077139 1.099174 + 13 H13 9 C9 2.077320 1.099270 + 4 C4 3 C3 2.646692 1.400569 + 6 C6 5 C5 2.646783 1.400617 + 6 C6 1 C1 2.647280 1.400880 + 3 C3 2 C2 2.647370 1.400928 + 2 C2 1 C1 2.665270 1.410400 + 5 C5 4 C4 2.665648 1.410600 + 10 C10 1 C1 2.826446 1.495691 + 7 C7 2 C2 2.826481 1.495709 + 8 C8 4 C4 2.826514 1.495727 + 9 C9 5 C5 2.826578 1.495761 + 15 H15 14 H14 3.338239 1.766520 + 12 H12 11 H11 3.338344 1.766576 + 21 H21 20 H20 3.338427 1.766619 + 18 H18 17 H17 3.338480 1.766647 + 16 H16 14 H14 3.339429 1.767150 + 19 H19 17 H17 3.339484 1.767179 + 13 H13 11 H11 3.339618 1.767250 + 22 H22 20 H20 + 16 H16 15 H15 3.347786 1.771572 + 19 H19 18 H18 3.347861 1.771612 + 22 H22 21 H21 + 13 H13 12 H12 3.348247 1.771816 + 16 H16 1 C1 4.063658 2.150395 + 19 H19 4 C4 4.064116 2.150638 + 13 H13 5 C5 4.064253 2.150710 + 22 H22 2 C2 4.064396 2.150786 + 21 H21 2 C2 4.069676 2.153580 + 12 H12 5 C5 4.069812 2.153652 + 15 H15 1 C1 4.069979 2.153740 + 18 H18 4 C4 4.070001 2.153752 + 23 H23 4 C4 4.070056 2.153781 + 24 H24 1 C1 4.070259 2.153888 + 23 H23 2 C2 4.071114 2.154341 + 24 H24 5 C5 4.071220 2.154397 + 17 H17 4 C4 4.098012 2.168574 + 14 H14 1 C1 4.098078 2.168609 + 20 H20 2 C2 4.098108 2.168625 + 11 H11 5 C5 4.098146 2.168645 + 23 H23 17 H17 4.432930 2.345806 + 24 H24 14 H14 + 23 H23 20 H20 4.434872 2.346833 + 24 H24 11 H11 4.434952 2.346875 + 5 C5 3 C3 4.584306 2.425910 + 6 C6 2 C2 4.584427 2.425974 + 6 C6 4 C4 4.584467 2.425995 + 3 C3 1 C1 4.584589 2.426060 + 4 C4 2 C2 4.616791 2.443101 + 5 C5 1 C1 + 22 H22 15 H15 4.672797 2.472738 + 19 H19 12 H12 4.676132 2.474502 + 18 H18 13 H13 4.676515 2.474705 + 21 H21 16 H16 4.678661 2.475841 + 8 C8 3 C3 4.734549 2.505415 + 9 C9 6 C6 4.734721 2.505507 + 10 C10 6 C6 4.734922 2.505613 + 7 C7 3 C3 4.735274 2.505799 + 7 C7 1 C1 4.779332 2.529114 + 10 C10 2 C2 4.779627 2.529270 + 9 C9 4 C4 4.779822 2.529373 + 8 C8 5 C5 4.779887 2.529407 + 17 H17 3 C3 4.951308 2.620119 + 11 H11 6 C6 4.951611 2.620280 + 14 H14 6 C6 4.951860 2.620412 + 20 H20 3 C3 4.952073 2.620524 + 24 H24 10 C10 5.097865 2.697674 + 23 H23 8 C8 5.098154 2.697827 + 23 H23 7 C7 5.099827 2.698712 + 24 H24 9 C9 5.099932 2.698768 + 6 C6 3 C3 5.256274 2.781501 + 5 C5 2 C2 5.330895 2.820988 + 4 C4 1 C1 5.331082 2.821087 + 15 H15 2 C2 5.367850 2.840544 + 12 H12 4 C4 5.368408 2.840839 + 21 H21 1 C1 5.368746 2.841018 + 18 H18 5 C5 5.368829 2.841062 + 22 H22 1 C1 5.401329 2.858260 + 19 H19 5 C5 5.402424 2.858840 + 13 H13 4 C4 5.402438 2.858847 + 16 H16 2 C2 5.402545 2.858904 + 15 H15 7 C7 5.468953 2.894046 + 12 H12 8 C8 5.470996 2.895127 + 18 H18 9 C9 5.471330 2.895303 + 21 H21 10 C10 5.471986 2.895650 + 22 H22 10 C10 5.549276 2.936550 + 19 H19 9 C9 5.550882 2.937400 + 13 H13 8 C8 5.551052 2.937490 + 16 H16 7 C7 5.552108 2.938049 + 10 C10 7 C7 5.573371 2.949301 + 9 C9 8 C8 5.573747 2.949500 + 21 H21 15 H15 5.648623 2.989122 + 18 H18 12 H12 5.649877 2.989786 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 134.10955 + + Center of mass + X Y Z + 1.33269 2.30846 -0.00251 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + -1.33269 -2.30846 0.00251 12.00000 + 1.33258 -2.30846 0.00251 12.00000 + 2.62818 0.00022 0.00251 12.00000 + 1.33296 2.30833 -0.00090 12.00000 + -1.33269 2.30833 -0.00260 12.00000 + -2.62810 0.00022 -0.00109 12.00000 + 2.78635 -4.73241 0.00666 12.00000 + 2.78710 4.73209 -0.00543 12.00000 + -2.78665 4.73228 -0.00638 12.00000 + -2.78702 -4.73203 0.00288 12.00000 + -4.83775 4.43106 -0.06042 1.00782 + -2.29777 5.90221 -1.65063 1.00782 + -2.37714 5.84968 1.69627 1.00782 + -4.83794 -4.43081 0.05787 1.00782 + -2.29796 -5.90499 1.64506 1.00782 + -2.37771 -5.84660 -1.70127 1.00782 + 4.83821 4.43068 0.04937 1.00782 + 2.29861 5.90788 1.63485 1.00782 + 2.37760 5.84382 -1.71148 1.00782 + 4.83764 -4.43138 -0.04474 1.00782 + 2.30012 -5.90593 -1.63589 1.00782 + + + The coordinate list is truncated! + + The Moment of Inertia Tensor / au + X Y Z + X 0.3119E+07 + Y -.1382E+03 0.1511E+07 + Z -.7085E+03 0.3332E+04 0.4548E+07 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.4548E+07 0.3119E+07 0.1511E+07 + X' Y' Z' + Eigenvectors: + X -.4959E-03 0.1000E+01 0.8547E-04 + Y 0.1098E-02 -.8492E-04 0.1000E+01 + Z 0.1000E+01 0.4960E-03 -.1098E-02 + + The Rotational Constants + (cm-1) (GHz) + 0.024 0.723 + 0.035 1.055 + 0.073 2.177 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -0.544 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 0.059 + E(J= 1,kappa= 0) = 0.097 + E(J= 1,kappa= 1) = 0.108 + + E(J= 2,kappa=-2) = 0.176 + E(J= 2,kappa=-1) = 0.204 + E(J= 2,kappa= 0) = 0.237 + E(J= 2,kappa= 1) = 0.350 + E(J= 2,kappa= 2) = 0.352 + + E(J= 3,kappa=-3) = 0.346 + E(J= 3,kappa=-2) = 0.364 + E(J= 3,kappa=-1) = 0.431 + E(J= 3,kappa= 0) = 0.528 + E(J= 3,kappa= 1) = 0.538 + E(J= 3,kappa= 2) = 0.744 + E(J= 3,kappa= 3) = 0.744 + + E(J= 4,kappa=-4) = 0.565 + E(J= 4,kappa=-3) = 0.576 + E(J= 4,kappa=-2) = 0.685 + E(J= 4,kappa=-1) = 0.763 + E(J= 4,kappa= 0) = 0.791 + E(J= 4,kappa= 1) = 0.985 + E(J= 4,kappa= 2) = 0.986 + E(J= 4,kappa= 3) = 1.282 + E(J= 4,kappa= 4) = 1.282 + + E(J= 5,kappa=-5) = 0.833 + E(J= 5,kappa=-4) = 0.838 + E(J= 5,kappa=-3) = 0.997 + E(J= 5,kappa=-2) = 1.055 + E(J= 5,kappa=-1) = 1.112 + E(J= 5,kappa= 0) = 1.286 + E(J= 5,kappa= 1) = 1.293 + E(J= 5,kappa= 2) = 1.583 + E(J= 5,kappa= 3) = 1.584 + E(J= 5,kappa= 4) = 1.966 + E(J= 5,kappa= 5) = 1.966 + + + + Nuclear Potential Energy 510.65680015 au + +--- Stop Module: gateway at Fri Oct 7 16:16:21 2016 /rc=0 --- +--- Start Module: seward at Fri Oct 7 16:16:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 16:16:21 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Nuclear Potential Energy 510.65680015 au + + + Basis set specifications : + Symmetry species a + Basis functions 64 + + +--- Stop Module: seward at Fri Oct 7 16:16:25 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 16:16:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 16:16:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Had to guess the spin. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Warning: no input and no reliable source + for the spin multiplicity. + Guess ISPIN= 1 + + Header of the ONEINT file: + -------------------------- + Durene molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 16:16:21 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 0.00000 + 2 C2 1.41040 0.00000 0.00000 + 3 C3 2.09600 1.22170 0.00000 + 4 C4 1.41060 2.44310 -0.00180 + 5 C5 0.00000 2.44310 -0.00270 + 6 C6 -0.68550 1.22170 -0.00190 + 7 C7 2.17970 -1.28270 0.00220 + 8 C8 2.18010 3.72570 -0.00420 + 9 C9 -0.76940 3.72580 -0.00470 + 10 C10 -0.76960 -1.28250 0.00020 + 11 H11 -1.85480 3.56640 -0.03330 + 12 H12 -0.51070 4.34490 -0.87480 + 13 H13 -0.55270 4.31710 0.89630 + 14 H14 -1.85490 -1.12310 0.02930 + 15 H15 -0.51080 -1.90320 0.86920 + 16 H16 -0.55300 -1.87230 -0.90160 + 17 H17 3.26550 3.56620 0.02480 + 18 H18 1.92160 4.34790 0.86380 + 19 H19 1.96340 4.31400 -0.90700 + 20 H20 3.26520 -1.12340 -0.02500 + 21 H21 1.92240 -1.90370 -0.86700 + 22 H22 1.96150 -1.87220 0.90390 + 23 H23 3.18470 1.22190 0.00170 + 24 H24 -1.77430 1.22110 -0.00310 + -------------------------------------------- + Nuclear repulsion energy = 510.656800 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 68 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 34 + Number of active orbitals 6 + Number of secondary orbitals 24 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 34 + Active orbitals 6 + RAS1 orbitals 0 + RAS2 orbitals 6 + RAS3 orbitals 0 + Secondary orbitals 24 + Deleted orbitals 0 + Number of basis functions 64 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 175 + Number of determinants 210 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 175 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: gv generated orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 5 1 -382.30140632 0.00E+00 -0.31E+00* 24 37 1 -0.19E-01* 0.00 0.00 SX NO 0.15 + 2 1 5 1 -382.32280626 -0.21E-01* -0.82E-01 24 37 1 -0.77E-02* 0.00 0.00 SX NO 0.04 + 3 1 5 1 -382.32524840 -0.24E-02* 0.25E-01 27 38 1 0.27E-02* 0.00 0.00 SX NO 0.07 + 4 1 4 1 -382.32549550 -0.25E-03* 0.76E-02 24 37 1 -0.86E-03* 0.00 0.00 SX NO 0.04 + 5 1 4 1 -382.32551949 -0.24E-04* 0.34E-02 27 38 1 0.29E-03* 0.00 1.45 LS YES 0.06 + 6 1 4 1 -382.32552208 -0.26E-05* -0.21E-03 20 61 1 -0.63E-04 0.00 1.01 QN YES 0.04 + 7 1 3 1 -382.32552215 -0.78E-07* -0.27E-03 39 63 1 -0.14E-04 0.00 1.48 QN YES 0.06 + 8 1 3 1 -382.32552219 -0.34E-07* 0.13E-03 19 59 1 0.11E-04 0.00 1.30 QN YES 0.06 + 9 1 3 1 -382.32552219 -0.67E-08 -0.46E-04 19 59 1 0.79E-05 0.00 1.35 QN YES 0.08 + Convergence after 9 iterations + 10 1 3 1 -382.32552220 -0.15E-08 -0.46E-04 37 49 1 -0.16E-05 0.00 1.35 QN YES 0.07 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -382.325522 + conf/sym 111111 Coeff Weight + 1 222000 0.91628 0.83956 + 11 220200 -0.17611 0.03102 + 18 2udud0 -0.14939 0.02232 + 26 u2du0d -0.13316 0.01773 + 31 202020 -0.16938 0.02869 + 39 ud20ud -0.13467 0.01814 + 47 2uudd0 0.14337 0.02056 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.941069 1.864032 1.859253 0.140797 0.137372 0.057476 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 68 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 34 + Number of active orbitals 6 + Number of secondary orbitals 24 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 34 + Active orbitals 6 + RAS1 orbitals 0 + RAS2 orbitals 6 + RAS3 orbitals 0 + Secondary orbitals 24 + Deleted orbitals 0 + Number of basis functions 64 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 175 + Number of determinants 210 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -382.32552220 + RASSCF energy for state 1 -382.32552220 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.463E-04 + Max non-diagonal density matrix element -0.464E-04 + Maximum BLB matrix element -0.160E-05 + (orbital pair 37, 49 in symmetry 1) + Norm of electronic gradient 0.869E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -382.32552220 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.0378 -11.0378 -11.0378 -11.0378 -11.0202 -11.0201 -11.0200 -11.0199 -11.0102 -11.0101 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.0001 0.0036 0.0005 0.0048 -0.4376 -0.4989 0.3251 -0.6619 0.0092 0.0057 + 2 C1 2s 0.0002 0.0047 0.0006 0.0042 -0.0126 -0.0142 0.0141 -0.0283 0.0054 0.0053 + 3 C1 2px -0.0001 -0.0016 -0.0002 -0.0016 0.0019 0.0024 0.0015 -0.0029 -0.0013 -0.0016 + 4 C1 2py -0.0001 -0.0027 -0.0004 -0.0025 -0.0004 -0.0003 0.0004 -0.0005 0.0026 0.0030 + 5 C1 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 C2 1s -0.0001 -0.0034 0.0005 0.0050 -0.4694 -0.5698 -0.2934 0.5943 -0.0097 0.0048 + 7 C2 2s -0.0002 -0.0045 0.0006 0.0044 -0.0140 -0.0173 -0.0132 0.0263 -0.0058 0.0048 + 8 C2 2px -0.0001 -0.0015 0.0003 0.0017 -0.0017 -0.0021 0.0016 -0.0032 -0.0015 0.0015 + 9 C2 2py 0.0001 0.0026 -0.0004 -0.0026 -0.0004 -0.0004 -0.0004 0.0005 -0.0029 0.0027 + 10 C2 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 C3 1s 0.0005 -0.0005 -0.0006 0.0008 0.0004 -0.0087 -0.0133 0.0041 0.7323 -0.6692 + 12 C3 2s -0.0002 0.0002 0.0001 -0.0001 -0.0004 0.0068 0.0065 -0.0019 0.0271 -0.0245 + 13 C3 2px 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0024 -0.0021 0.0006 -0.0010 0.0006 + 14 C3 2py -0.0001 -0.0001 0.0000 0.0000 -0.0038 -0.0005 0.0014 0.0037 0.0000 0.0000 + 15 C3 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 16 C4 1s 0.0037 -0.0002 -0.0047 0.0009 0.5275 -0.4460 -0.6340 -0.3241 -0.0097 0.0049 + 17 C4 2s 0.0048 -0.0003 -0.0040 0.0006 0.0153 -0.0131 -0.0276 -0.0138 -0.0058 0.0048 + 18 C4 2px 0.0016 -0.0001 -0.0016 0.0002 0.0022 -0.0020 0.0031 0.0014 -0.0015 0.0015 + 19 C4 2py 0.0028 -0.0001 -0.0025 0.0003 -0.0005 0.0003 0.0006 0.0002 0.0029 -0.0027 + 20 C4 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 21 C5 1s -0.0033 0.0002 -0.0050 0.0010 0.5431 -0.4612 0.6240 0.2952 0.0092 0.0057 + 22 C5 2s -0.0044 0.0002 -0.0044 0.0007 0.0160 -0.0137 0.0273 0.0129 0.0054 0.0053 + 23 C5 2px 0.0015 -0.0001 0.0017 -0.0002 -0.0021 0.0019 0.0031 0.0015 -0.0013 -0.0016 + 24 C5 2py -0.0026 0.0001 -0.0027 0.0003 -0.0005 0.0003 -0.0006 -0.0002 -0.0026 -0.0030 + 25 C5 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 26 C6 1s -0.0004 0.0005 -0.0006 0.0008 0.0010 -0.0079 0.0135 -0.0049 -0.6690 -0.7325 + 27 C6 2s 0.0002 -0.0002 0.0001 -0.0001 -0.0007 0.0064 -0.0066 0.0025 -0.0247 -0.0268 + 28 C6 2px 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0022 -0.0022 0.0008 -0.0009 -0.0006 + 29 C6 2py 0.0001 0.0001 0.0000 0.0000 -0.0038 -0.0001 -0.0012 -0.0038 0.0000 0.0000 + 30 C6 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 31 C7 1s 0.0307 0.6858 -0.1042 -0.7084 -0.0035 -0.0046 -0.0018 0.0034 0.0005 -0.0007 + 32 C7 2s 0.0012 0.0263 -0.0040 -0.0270 0.0025 0.0031 0.0017 -0.0035 0.0003 -0.0001 + 33 C7 2px 0.0000 -0.0002 0.0000 -0.0001 -0.0010 -0.0013 -0.0006 0.0013 -0.0001 0.0000 + 34 C7 2py 0.0000 -0.0001 0.0000 0.0001 0.0017 0.0022 0.0011 -0.0022 0.0001 0.0000 + 35 C7 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 36 C8 1s -0.7295 0.0325 0.6642 -0.0978 0.0041 -0.0038 -0.0038 -0.0019 0.0005 -0.0007 + 37 C8 2s -0.0280 0.0012 0.0253 -0.0037 -0.0028 0.0024 0.0037 0.0019 0.0003 -0.0001 + 38 C8 2px 0.0002 0.0000 0.0002 0.0000 0.0012 -0.0010 -0.0014 -0.0007 -0.0001 0.0000 + 39 C8 2py -0.0001 0.0000 0.0000 0.0000 0.0019 -0.0017 -0.0024 -0.0012 -0.0001 0.0000 + 40 C8 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 41 C9 1s 0.6706 -0.0292 0.7226 -0.1055 0.0042 -0.0039 0.0038 0.0016 -0.0004 -0.0007 + 42 C9 2s 0.0258 -0.0011 0.0275 -0.0040 -0.0029 0.0025 -0.0037 -0.0017 -0.0003 -0.0001 + 43 C9 2px 0.0002 0.0000 -0.0001 0.0000 -0.0012 0.0010 -0.0013 -0.0006 -0.0001 0.0000 + 44 C9 2py 0.0001 0.0000 0.0001 0.0000 0.0020 -0.0018 0.0024 0.0011 0.0001 0.0000 + 45 C9 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 46 C10 1s -0.0311 -0.7153 -0.0992 -0.6793 -0.0033 -0.0042 0.0021 -0.0040 -0.0004 -0.0007 + 47 C10 2s -0.0012 -0.0275 -0.0038 -0.0259 0.0023 0.0027 -0.0019 0.0039 -0.0003 -0.0001 + 48 C10 2px 0.0000 -0.0002 0.0000 0.0002 0.0010 0.0011 -0.0007 0.0014 -0.0001 0.0000 + 49 C10 2py 0.0000 0.0001 0.0000 0.0001 0.0016 0.0019 -0.0012 0.0025 -0.0001 0.0000 + 50 C10 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 51 H11 1s -0.0046 0.0002 -0.0051 0.0007 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 + 52 H12 1s -0.0047 0.0002 -0.0050 0.0007 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 + 53 H13 1s -0.0047 0.0002 -0.0050 0.0007 -0.0001 0.0001 -0.0001 0.0000 0.0000 0.0000 + 54 H14 1s 0.0002 0.0049 0.0007 0.0048 0.0000 0.0001 0.0000 -0.0001 0.0001 0.0001 + 55 H15 1s 0.0002 0.0050 0.0007 0.0047 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 + 56 H16 1s 0.0002 0.0050 0.0007 0.0047 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 + 57 H17 1s 0.0050 -0.0002 -0.0047 0.0007 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0001 + 58 H18 1s 0.0051 -0.0002 -0.0046 0.0007 -0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 + 59 H19 1s 0.0051 -0.0002 -0.0046 0.0007 -0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 + 60 H20 1s -0.0002 -0.0047 0.0007 0.0050 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 + 61 H21 1s -0.0002 -0.0048 0.0007 0.0049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 + 62 H22 1s -0.0002 -0.0048 0.0007 0.0049 0.0001 0.0001 0.0000 -0.0001 0.0000 0.0000 + 63 H23 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0050 0.0047 + 64 H24 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0046 0.0051 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -1.0969 -1.0187 -0.9830 -0.9348 -0.9097 -0.8596 -0.8179 -0.7528 -0.6917 -0.6088 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.1023 -0.0975 0.0695 -0.0529 0.0110 0.0215 0.0827 -0.0534 -0.0826 -0.0046 + 2 C1 2s 0.2587 0.2549 -0.1838 0.1409 -0.0304 -0.0621 -0.2406 0.1583 0.2538 0.0146 + 3 C1 2px 0.0236 0.0302 0.0857 -0.0676 -0.0188 0.0255 -0.0981 0.1847 -0.1174 -0.1997 + 4 C1 2py 0.0317 -0.0353 -0.0234 -0.0398 -0.1228 -0.1104 -0.0564 -0.0656 0.0511 0.1221 + 5 C1 2pz -0.0001 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 0.0001 -0.0001 -0.0002 + 6 C2 1s -0.1023 -0.0974 -0.0696 0.0529 0.0110 -0.0215 0.0827 -0.0535 0.0826 -0.0047 + 7 C2 2s 0.2587 0.2548 0.1840 -0.1410 -0.0303 0.0619 -0.2407 0.1584 -0.2537 0.0149 + 8 C2 2px -0.0236 -0.0303 0.0856 -0.0676 0.0188 0.0256 0.0981 -0.1846 -0.1176 0.1997 + 9 C2 2py 0.0317 -0.0353 0.0233 0.0398 -0.1228 0.1104 -0.0565 -0.0655 -0.0513 0.1221 + 10 C2 2pz 0.0001 0.0001 0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0000 -0.0001 0.0000 + 11 C3 1s -0.0932 0.0001 -0.1089 0.0000 0.0700 -0.1057 0.0000 0.0962 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0.0000 + 12 C3 2s 0.0001 0.0000 -0.0536 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0002 + 13 C3 2px -0.0003 0.0002 0.2467 -0.0003 -0.0005 0.0008 0.0001 0.0003 0.0009 0.0006 + 14 C3 2py -0.0748 -0.2497 0.0007 0.3067 0.0003 -0.0004 0.0000 0.0001 -0.0004 -0.0005 + 15 C3 2pz 0.0000 0.0002 0.0003 -0.0002 0.3453 -0.5335 -0.0009 0.0017 -0.6513 -0.5194 + 16 C4 1s 0.0115 -0.0044 -0.0048 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 17 C4 2s -0.0313 0.0182 0.0102 0.0088 0.0001 -0.0001 -0.0002 0.0000 -0.0001 0.0001 + 18 C4 2px 0.1981 -0.1990 -0.3174 0.0093 -0.0002 0.0001 -0.0004 -0.0005 -0.0002 -0.0005 + 19 C4 2py 0.2329 0.1295 0.0151 -0.2750 0.0003 -0.0002 0.0006 0.0007 0.0003 0.0006 + 20 C4 2pz 0.0001 -0.0003 -0.0005 0.0002 0.3320 -0.2651 0.4614 0.5661 0.3378 0.5213 + 21 C5 1s 0.0115 -0.0044 -0.0048 0.0050 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0001 + 22 C5 2s -0.0313 0.0183 0.0103 -0.0088 0.0002 0.0002 0.0004 -0.0004 0.0003 -0.0004 + 23 C5 2px -0.1981 0.1990 0.3175 0.0081 -0.0004 -0.0001 -0.0005 0.0006 -0.0003 0.0005 + 24 C5 2py 0.2334 0.1292 0.0161 0.2750 0.0006 0.0005 0.0007 -0.0008 0.0006 -0.0008 + 25 C5 2pz -0.0008 0.0000 0.0005 -0.0006 0.3320 0.2632 0.4625 -0.5680 0.3345 -0.5213 + 26 C6 1s 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 + 27 C6 2s -0.0001 0.0000 -0.0535 0.0001 0.0001 0.0000 -0.0002 0.0001 -0.0001 0.0002 + 28 C6 2px -0.0005 0.0001 -0.2468 0.0007 -0.0003 -0.0005 0.0001 -0.0002 0.0006 -0.0004 + 29 C6 2py -0.0747 -0.2496 -0.0004 -0.3068 0.0003 0.0006 0.0000 0.0001 -0.0008 0.0006 + 30 C6 2pz 0.0001 0.0003 -0.0002 0.0004 0.3453 0.5335 0.0012 0.0020 -0.6513 0.5194 + 31 C7 1s 0.0098 0.0039 0.0135 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 32 C7 2s -0.0355 -0.0139 -0.0520 0.0769 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 + 33 C7 2px 0.1386 -0.1780 0.1367 -0.0523 0.0001 -0.0002 0.0001 -0.0001 -0.0003 0.0000 + 34 C7 2py -0.2198 -0.1176 -0.0909 0.2537 0.0002 -0.0002 -0.0002 -0.0002 -0.0001 0.0000 + 35 C7 2pz 0.0028 0.0001 0.0015 -0.0017 -0.0183 0.0111 0.0193 0.0359 -0.0213 -0.0270 + 36 C8 1s -0.0098 -0.0039 0.0136 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 37 C8 2s 0.0354 0.0139 -0.0523 -0.0767 0.0000 -0.0001 0.0001 0.0001 0.0000 0.0001 + 38 C8 2px -0.1378 0.1779 0.1368 0.0518 -0.0001 0.0003 0.0001 -0.0001 0.0003 0.0000 + 39 C8 2py -0.2194 -0.1176 0.0921 0.2532 0.0001 -0.0001 0.0001 0.0001 0.0000 0.0000 + 40 C8 2pz 0.0031 0.0005 -0.0016 -0.0019 -0.0183 0.0112 -0.0193 -0.0358 -0.0216 -0.0270 + 41 C9 1s -0.0098 -0.0039 0.0136 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 42 C9 2s 0.0354 0.0138 -0.0520 0.0769 0.0000 0.0000 -0.0001 0.0002 -0.0001 0.0002 + 43 C9 2px 0.1381 -0.1781 -0.1367 0.0522 0.0000 -0.0002 0.0001 0.0002 0.0003 0.0000 + 44 C9 2py -0.2197 -0.1175 0.0911 -0.2537 -0.0002 -0.0002 -0.0001 0.0001 0.0001 -0.0001 + 45 C9 2pz -0.0025 -0.0003 0.0012 -0.0012 -0.0183 -0.0111 -0.0193 0.0359 -0.0214 0.0270 + 46 C10 1s 0.0098 0.0039 0.0136 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 47 C10 2s -0.0354 -0.0139 -0.0522 -0.0767 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 + 48 C10 2px -0.1377 0.1776 -0.1367 -0.0518 0.0001 0.0003 0.0001 0.0002 -0.0003 0.0000 + 49 C10 2py -0.2195 -0.1175 -0.0919 -0.2534 -0.0002 -0.0003 0.0002 -0.0002 0.0000 0.0000 + 50 C10 2pz -0.0027 -0.0001 -0.0014 -0.0013 -0.0183 -0.0112 0.0193 -0.0358 -0.0215 0.0270 + 51 H11 1s -0.0805 0.2034 0.1260 0.0253 0.0013 0.0012 0.0021 -0.0024 0.0012 -0.0017 + 52 H12 1s -0.0678 -0.1111 -0.0125 -0.1005 0.0444 0.0403 0.0673 -0.0710 0.0407 -0.0518 + 53 H13 1s -0.0715 -0.1010 -0.0068 -0.0977 -0.0459 -0.0418 -0.0696 0.0738 -0.0420 0.0538 + 54 H14 1s 0.0801 -0.2029 0.1259 -0.0258 -0.0014 -0.0013 0.0022 -0.0025 -0.0013 0.0018 + 55 H15 1s 0.0679 0.1113 -0.0123 0.1008 -0.0444 -0.0405 0.0671 -0.0707 -0.0410 0.0517 + 56 H16 1s 0.0714 0.1005 -0.0064 0.0975 0.0460 0.0421 -0.0695 0.0736 0.0425 -0.0539 + 57 H17 1s -0.0803 0.2033 0.1259 -0.0257 -0.0013 0.0012 -0.0021 -0.0024 -0.0013 -0.0017 + 58 H18 1s -0.0679 -0.1112 -0.0121 0.1006 -0.0444 0.0406 -0.0671 -0.0707 -0.0411 -0.0518 + 59 H19 1s -0.0713 -0.1008 -0.0064 0.0975 0.0459 -0.0421 0.0694 0.0735 0.0425 0.0539 + 60 H20 1s 0.0809 -0.2033 0.1262 0.0252 0.0013 -0.0012 -0.0021 -0.0023 0.0012 0.0017 + 61 H21 1s 0.0680 0.1112 -0.0125 -0.1006 0.0444 -0.0402 -0.0674 -0.0710 0.0407 0.0518 + 62 H22 1s 0.0711 0.1009 -0.0071 -0.0975 -0.0459 0.0417 0.0696 0.0738 -0.0420 -0.0538 + 63 H23 1s -0.0002 0.0002 0.2678 -0.0004 -0.0001 0.0001 0.0001 0.0002 -0.0001 -0.0001 + 64 H24 1s 0.0003 -0.0001 0.2679 -0.0007 0.0000 0.0000 -0.0001 0.0002 0.0001 -0.0001 + + Von Neumann Entropy (Root 1) = 0.91648 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 + 1s 1.9927 1.9927 1.9928 1.9927 1.9927 1.9928 1.9920 1.9920 1.9920 1.9920 0.9404 0.9393 + 2s 1.1257 1.1257 1.1420 1.1257 1.1257 1.1420 1.1819 1.1819 1.1819 1.1819 0.0000 0.0000 + 2px 0.9421 0.9421 0.9682 0.9421 0.9421 0.9681 1.0026 1.0026 1.0026 1.0026 0.0000 0.0000 + 2pz 0.9983 0.9983 1.0148 0.9983 0.9983 1.0148 1.0169 1.0169 1.0169 1.0169 0.0000 0.0000 + 2py 0.9369 0.9369 0.9482 0.9370 0.9369 0.9482 0.9853 0.9853 0.9853 0.9854 0.0000 0.0000 + Total 5.9957 5.9957 6.0661 5.9957 5.9957 6.0661 6.1787 6.1787 6.1787 6.1788 0.9404 0.9393 + + N-E 0.0043 0.0043 -0.0661 0.0043 0.0043 -0.0661 -0.1787 -0.1787 -0.1787 -0.1788 0.0596 0.0607 + + H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 + 1s 0.9395 0.9404 0.9393 0.9394 0.9404 0.9393 0.9394 0.9404 0.9393 0.9394 0.9467 0.9468 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.9395 0.9404 0.9393 0.9394 0.9404 0.9393 0.9394 0.9404 0.9393 0.9394 0.9467 0.9468 + + N-E 0.0605 0.0596 0.0607 0.0606 0.0596 0.0607 0.0606 0.0596 0.0607 0.0606 0.0533 0.0532 + + Total electronic charge= 74.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.0001 Y= 0.0000 Z= -0.0006 Total= 0.0006 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.7052 1.2216 -0.0013 + XX= -56.5813 XY= 0.0018 XZ= 0.0029 YY= -56.2229 + YZ= -0.0040 ZZ= -59.3523 + In traceless form (Debye*Ang) + XX= 1.2063 XY= 0.0028 XZ= 0.0044 YY= 1.7438 + YZ= -0.0059 ZZ= -2.9501 + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 16:16:30 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 16:16:31 2016 /rc=0 --- +--- Module auto spent 11 seconds diff --git a/test/examples/test054.input.out b/test/examples/test054.input.out new file mode 100644 index 0000000000000000000000000000000000000000..87b6175b164ec9a7d7e31d86982dfe26f2f3c8e3 --- /dev/null +++ b/test/examples/test054.input.out @@ -0,0 +1,1302 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test054.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test054.input.26537 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:41:52 2016 + +++ --------- Input file --------- + + &GATEWAY + Basis set + C.STO-3G + C -0.0788251 -0.2022860 -0.0493685 Angstrom + End of Basis + Basis set + O.STO-3G + O1 -0.4578935 1.0269788 0.1822272 Angstrom + O2 1.6750252 2.8267382 0.3017266 Angstrom + O3 3.6087734 0.8692738 -0.3569882 Angstrom + O4 1.0634958 -0.5773438 -0.2304305 Angstrom + End of Basis + Basis set + H.STO-3G + H -0.9155674 -0.8874588 -0.0700990 Angstrom + H1 0.2839711 1.6415716 0.2081539 Angstrom + H2 2.4837603 2.3501327 0.1235373 Angstrom + H3 2.8898842 0.2422503 -0.3581033 Angstrom + H4 1.7242234 3.6495731 -0.1653548 Angstrom + H5 4.3479527 0.4467701 0.0593994 Angstrom + End of Basis + Constraints + S1 + Bond O1 H1 + S2 + Bond O2 H1 + S3 + Bond O2 H2 + S4 + Bond O3 H2 + S5 + Bond O3 H3 + S6 + Bond O4 H3 + Value + 1.0 S1 + -1.0 S2 + 0.0 + 1.0 S3 + -1.0 S4 + 0.0 + 1.0 S5 + -1.0 S6 + 0.0 + End of Constraints + &SEWARD + &SCF + &SLAPAF + &SEWARD + &SCF + +-- ---------------------------------- + +--- Start Module: gateway at Fri Oct 7 14:41:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GATEWAY with 2000 MB of memory + at 14:41:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.STO-3G..... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:O.STO-3G..... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 6 2 X + p 3 1 X + Basis set label:H.STO-3G..... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C -0.148958 -0.382265 -0.093293 -0.078825 -0.202286 -0.049369 + 2 O1 -0.865293 1.940709 0.344360 -0.457894 1.026979 0.182227 + 3 O2 3.165339 5.341761 0.570181 1.675025 2.826738 0.301727 + 4 O3 6.819593 1.642689 -0.674610 3.608773 0.869274 -0.356988 + 5 O4 2.009716 -1.091022 -0.435451 1.063496 -0.577344 -0.230430 + 6 H -1.730172 -1.677054 -0.132468 -0.915567 -0.887459 -0.070099 + 7 H1 0.536628 3.102121 0.393354 0.283971 1.641572 0.208154 + 8 H2 4.693627 4.441107 0.233452 2.483760 2.350133 0.123537 + 9 H3 5.461090 0.457787 -0.676717 2.889884 0.242250 -0.358103 + 10 H4 3.258310 6.896694 -0.312475 1.724223 3.649573 -0.165355 + 11 H5 8.216440 0.844273 0.112249 4.347953 0.446770 0.059399 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 O3 5 O4 6 H + 1 C 0.000000 + 2 O1 2.469997 0.000000 + 3 O2 6.647498 5.278650 0.000000 + 4 O3 7.280046 7.757873 5.346607 0.000000 + 5 O4 2.297668 4.250314 6.612674 5.537625 0.000000 + 6 H 2.044077 3.750145 8.586239 9.187660 3.797630 0.000000 + 7 H1 3.584382 1.821170 3.457944 6.538054 4.520990 5.315579 + 8 H2 6.842683 6.096383 1.805610 3.629801 6.185083 8.878681 + 9 H3 5.702517 6.577597 5.538811 1.802646 3.790646 7.521170 + 10 H4 8.039948 6.480534 1.790402 6.357550 8.085648 9.921013 + 11 H5 8.457335 9.150624 6.778696 1.791032 6.524474 10.264115 + + 7 H1 8 H2 9 H3 10 H4 11 H5 + 7 H1 0.000000 + 8 H2 4.370251 0.000000 + 9 H3 5.691035 4.157433 0.000000 + 10 H4 4.722768 2.896217 6.815015 0.000000 + 11 H5 8.009770 5.036082 2.892022 7.835511 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 O3 5 O4 6 H + 1 C 0.000000 + 2 O1 1.307066 0.000000 + 3 O2 3.517705 2.793341 0.000000 + 4 O3 3.852435 4.105290 2.829303 0.000000 + 5 O4 1.215874 2.249169 3.499276 2.930385 0.000000 + 6 H 1.081679 1.984491 4.543642 4.861900 2.009619 0.000000 + 7 H1 1.896774 0.963722 1.829865 3.459789 2.392405 2.812883 + 8 H2 3.620992 3.226067 0.955488 1.920808 3.273005 4.698396 + 9 H3 3.017642 3.480714 2.931013 0.953919 2.005924 3.980032 + 10 H4 4.254557 3.429351 0.947440 3.364271 4.278741 5.249974 + 11 H5 4.475429 4.842302 3.587131 0.947773 3.452603 5.431536 + + 7 H1 8 H2 9 H3 10 H4 11 H5 + 7 H1 0.000000 + 8 H2 2.312637 0.000000 + 9 H3 3.011566 2.200019 0.000000 + 10 H4 2.499181 1.532612 3.606351 0.000000 + 11 H5 4.238588 2.664980 1.530392 4.146374 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 5 O4 126.08 + 2 O1 1 C 6 H 112.01 + 5 O4 1 C 6 H 121.91 + 1 C 2 O1 7 H1 112.41 + 8 H2 3 O2 10 H4 107.30 + 9 H3 4 O3 11 H5 107.17 + 3 O2 8 H2 10 H4 36.17 + 4 O3 9 H3 11 H5 36.28 + 3 O2 10 H4 8 H2 36.53 + 4 O3 11 H5 9 H3 36.55 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 5 O4 1 C 2 O1 7 H1 126.08 112.41 -0.65 + 6 H 1 C 2 O1 7 H1 112.01 112.41 179.59 + + + Rigid rotor info: + ----------------- + + + + Total mass (a) : 82.02661 + + Center of mass + X Y Z + 2.39948 1.64452 -0.05647 + + Reference system based on center of mass + Coordinates and Masses of Atoms, in au and a + X Y Z Mass + -2.54844 -2.02678 -0.03682 12.00000 + -3.26478 0.29619 0.40083 15.99491 + 0.76586 3.69724 0.62666 15.99491 + 4.42011 -0.00183 -0.61814 15.99491 + -0.38977 -2.73554 -0.37898 15.99491 + -4.12965 -3.32157 -0.07599 1.00782 + -1.86285 1.45760 0.44983 1.00782 + 2.29414 2.79659 0.28993 1.00782 + 3.06161 -1.18673 -0.62024 1.00782 + 0.85883 5.25218 -0.25600 1.00782 + 5.81696 -0.80024 0.16872 1.00782 + + The Moment of Inertia Tensor / au + X Y Z + X 0.8351E+06 + Y -.2233E+06 0.1205E+07 + Z 0.9930E+05 -.1047E+06 0.1974E+07 + + The Principal Axis and Moment of Inertia (au) + Eigenvalues :0.2003E+07 0.1283E+07 0.7284E+06 + X' Y' Z' + Eigenvectors: + X 0.1140E+00 -.4030E+00 0.9081E+00 + Y -.1606E+00 0.8945E+00 0.4172E+00 + Z 0.9804E+00 0.1934E+00 -.3732E-01 + + The Rotational Constants + (cm-1) (GHz) + 0.055 1.642 + 0.086 2.564 + 0.151 4.516 + + + ******************************************* + * * + * R I G I D - R O T O R A N A L Y S I S * + * * + ******************************************* + + j(Max): 5 + + Rotor Type: Linear Rotor + Asymmetry parameter: -0.359 + Prolate = -1 + Oblate = 1 + + + Rotational energies / cm-1 + + E(J= 0,kappa= 0) = 0.000 + + E(J= 1,kappa=-1) = 0.140 + E(J= 1,kappa= 0) = 0.205 + E(J= 1,kappa= 1) = 0.236 + + E(J= 2,kappa=-2) = 0.412 + E(J= 2,kappa=-1) = 0.455 + E(J= 2,kappa= 0) = 0.548 + E(J= 2,kappa= 1) = 0.743 + E(J= 2,kappa= 2) = 0.752 + + E(J= 3,kappa=-3) = 0.803 + E(J= 3,kappa=-2) = 0.825 + E(J= 3,kappa=-1) = 1.008 + E(J= 3,kappa= 0) = 1.164 + E(J= 3,kappa= 1) = 1.203 + E(J= 3,kappa= 2) = 1.571 + E(J= 3,kappa= 3) = 1.573 + + E(J= 4,kappa=-4) = 1.302 + E(J= 4,kappa=-3) = 1.312 + E(J= 4,kappa=-2) = 1.609 + E(J= 4,kappa=-1) = 1.718 + E(J= 4,kappa= 0) = 1.820 + E(J= 4,kappa= 1) = 2.146 + E(J= 4,kappa= 2) = 2.156 + E(J= 4,kappa= 3) = 2.698 + E(J= 4,kappa= 4) = 2.698 + + E(J= 5,kappa=-5) = 1.907 + E(J= 5,kappa=-4) = 1.911 + E(J= 5,kappa=-3) = 2.335 + E(J= 5,kappa=-2) = 2.401 + E(J= 5,kappa=-1) = 2.597 + E(J= 5,kappa= 0) = 2.864 + E(J= 5,kappa= 1) = 2.902 + E(J= 5,kappa= 2) = 3.418 + E(J= 5,kappa= 3) = 3.420 + E(J= 5,kappa= 4) = 4.125 + E(J= 5,kappa= 5) = 4.125 + + + + Nuclear Potential Energy 183.43599808 au + +--- Stop Module: gateway at Fri Oct 7 14:41:53 2016 /rc=0 --- +--- Start Module: seward at Fri Oct 7 14:41:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:41:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Nuclear Potential Energy 183.43599808 au + + + Basis set specifications : + Symmetry species a + Basis functions 31 + +--- Stop Module: seward at Fri Oct 7 14:41:54 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:41:55 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:41:55 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:41:54 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.07883 -0.20229 -0.04937 + 2 O1 -0.45789 1.02698 0.18223 + 3 O2 1.67503 2.82674 0.30173 + 4 O3 3.60877 0.86927 -0.35699 + 5 O4 1.06350 -0.57734 -0.23043 + 6 H -0.91557 -0.88746 -0.07010 + 7 H1 0.28397 1.64157 0.20815 + 8 H2 2.48376 2.35013 0.12354 + 9 H3 2.88988 0.24225 -0.35810 + 10 H4 1.72422 3.64957 -0.16535 + 11 H5 4.34795 0.44677 0.05940 + -------------------------------------------- + Nuclear repulsion energy = 183.435998 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 22 + Secondary orbitals 9 + Deleted orbitals 0 + Total number of orbitals 31 + Number of basis functions 31 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -335.77937888 -831.90687477 312.69149781 0.00E+00 0.55E+00* 0.22E+00* 0.95E+01 0.82E+02 NoneDa 0. + 2 -336.07086700 -830.64927770 311.14241263 -0.29E+00* 0.32E+00* 0.13E+00* 0.23E+01 0.17E+01 Damp 0. + 3 -336.13473165 -831.11023618 311.53950646 -0.64E-01* 0.19E+00* 0.62E-01* 0.77E+00 0.90E+00 Damp 0. + 4 -336.15894284 -830.96358307 311.36864215 -0.24E-01* 0.85E-01* 0.33E-01* 0.18E+00 0.90E-01 Damp 0. + 5 -336.16253082 -831.01952206 311.42099316 -0.36E-02* 0.42E-01* 0.33E-01* 0.49E-01 0.33E-01 QNRc2D 0. + 6 -336.16461106 -830.99823675 311.39762761 -0.21E-02* 0.24E-02* 0.14E-02* 0.67E-02 0.30E-02 QNRc2D 0. + 7 -336.16462684 -830.99406070 311.39343579 -0.16E-04* 0.28E-02* 0.65E-03* 0.41E-02 0.16E-02 QNRc2D 2. + 8 -336.16463294 -830.99170385 311.39107283 -0.61E-05* 0.19E-03* 0.10E-03 0.16E-02 0.70E-03 QNRc2D 0. + 9 -336.16463305 -830.99158701 311.39095588 -0.11E-06* 0.13E-03* 0.48E-04 0.27E-03 0.20E-03 QNRc2D 0. + 10 -336.16463308 -830.99167513 311.39104398 -0.26E-07* 0.14E-04 0.47E-05 0.10E-03 0.46E-04 QNRc2D 0. + 11 -336.16463308 -830.99165220 311.39102104 -0.41E-09 0.34E-05 0.11E-05 0.22E-04 0.19E-04 QNRc2D 0. + + Convergence after 11 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -336.1646330783 + One-electron energy -830.9916521975 + Two-electron energy 311.3910210406 + Nuclear repulsion energy 183.4359980786 + Kinetic energy (interpolated) 334.0547090893 + Virial theorem 1.0063161031 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000011354 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.2952 -20.2418 -20.2407 -20.2353 -11.1770 -1.3876 -1.2824 -1.2793 -1.2671 -0.8102 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0005 -0.0005 0.0000 0.0000 0.9927 0.1322 -0.0238 0.0368 0.0188 -0.1543 + 2 C 2s -0.0054 0.0073 -0.0001 0.0002 0.0321 -0.2995 0.0568 -0.0856 -0.0441 0.4918 + 3 C 2px 0.0015 0.0061 -0.0001 0.0002 0.0000 -0.0569 0.0585 -0.1426 -0.0755 -0.2501 + 4 C 2py -0.0048 -0.0019 -0.0001 -0.0001 0.0000 -0.0669 -0.0396 0.1142 0.0610 -0.0360 + 5 C 2pz -0.0009 -0.0010 0.0000 0.0000 0.0000 -0.0042 -0.0124 0.0330 0.0176 0.0201 + 6 O1 1s 0.9940 0.0007 0.0018 0.0002 0.0003 0.1737 0.0393 -0.1258 -0.0652 0.0408 + 7 O1 2s 0.0275 -0.0002 -0.0005 -0.0001 -0.0047 -0.6071 -0.1392 0.4522 0.2363 -0.1778 + 8 O1 2px 0.0040 -0.0006 -0.0003 0.0000 -0.0004 -0.0986 -0.0183 0.0524 0.0251 -0.1409 + 9 O1 2py -0.0019 -0.0001 -0.0003 0.0000 0.0024 0.0694 -0.0037 -0.0129 -0.0090 -0.3444 + 10 O1 2pz -0.0007 0.0000 0.0000 0.0000 0.0004 0.0211 0.0013 -0.0074 -0.0040 -0.0399 + 11 O2 1s 0.0017 -0.0037 -0.9939 -0.0149 0.0000 0.0092 0.1940 0.0113 0.1298 -0.0035 + 12 O2 2s 0.0005 -0.0001 -0.0270 0.0001 0.0001 -0.0312 -0.6930 -0.0402 -0.4679 0.0130 + 13 O2 2px -0.0005 0.0000 -0.0030 0.0003 -0.0001 -0.0011 -0.0730 -0.0084 -0.0474 0.0381 + 14 O2 2py -0.0004 0.0000 -0.0012 -0.0002 -0.0001 0.0011 -0.0254 -0.0013 -0.0222 0.0326 + 15 O2 2pz 0.0000 0.0000 0.0025 0.0000 0.0000 0.0031 0.0628 0.0040 0.0414 -0.0038 + 16 O3 1s -0.0001 -0.0127 -0.0147 0.9939 0.0000 0.0040 0.1021 0.1241 -0.1695 -0.0043 + 17 O3 2s 0.0000 -0.0009 -0.0007 0.0269 0.0001 -0.0131 -0.3642 -0.4417 0.6093 0.0207 + 18 O3 2px 0.0000 0.0003 0.0002 0.0001 0.0000 0.0011 0.0022 0.0018 0.0024 0.0190 + 19 O3 2py 0.0000 0.0003 -0.0004 -0.0038 0.0000 0.0021 0.0451 0.0594 -0.0827 0.0066 + 20 O3 2pz 0.0000 0.0000 -0.0001 0.0016 0.0000 -0.0009 -0.0228 -0.0268 0.0361 0.0038 + 21 O4 1s 0.0007 -0.9941 0.0039 -0.0127 0.0001 0.1202 -0.0660 0.1537 0.0778 0.0677 + 22 O4 2s 0.0002 -0.0264 0.0001 0.0000 -0.0055 -0.4100 0.2319 -0.5384 -0.2747 -0.2859 + 23 O4 2px 0.0001 0.0052 0.0000 0.0005 0.0014 0.0985 -0.0452 0.0942 0.0515 -0.1201 + 24 O4 2py 0.0006 -0.0019 0.0000 0.0001 -0.0005 -0.0459 0.0130 -0.0296 -0.0135 -0.0267 + 25 O4 2pz 0.0001 -0.0009 0.0000 0.0000 -0.0002 -0.0178 0.0069 -0.0148 -0.0077 0.0083 + 26 H 1s 0.0003 -0.0002 0.0000 0.0000 -0.0068 -0.0336 0.0068 -0.0099 -0.0051 0.2726 + 27 H1 1s -0.0061 0.0001 0.0014 0.0001 -0.0014 -0.0875 -0.0417 0.0766 0.0284 -0.2591 + 28 H2 1s 0.0002 0.0000 0.0061 -0.0010 0.0000 -0.0043 -0.1310 -0.0175 -0.0738 0.0133 + 29 H3 1s 0.0001 0.0012 -0.0001 -0.0060 -0.0001 -0.0086 -0.0602 -0.0919 0.1069 -0.0329 + 30 H4 1s 0.0001 0.0000 0.0061 0.0002 0.0000 -0.0040 -0.1300 -0.0080 -0.0916 0.0248 + 31 H5 1s 0.0000 0.0000 0.0000 -0.0061 0.0000 -0.0018 -0.0672 -0.0832 0.1187 0.0156 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.6499 -0.6407 -0.6255 -0.5845 -0.5395 -0.4921 -0.4449 -0.4363 -0.3952 -0.3917 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0079 0.0088 -0.0248 0.0768 0.0004 -0.0067 0.0049 -0.0055 -0.0005 0.0000 + 2 C 2s -0.0170 -0.0172 0.0885 -0.2585 -0.0013 0.0249 -0.0165 0.0191 0.0016 0.0002 + 3 C 2px -0.0030 0.1021 0.1960 -0.2481 -0.0513 -0.1680 -0.1551 -0.1712 -0.0608 -0.0202 + 4 C 2py 0.2411 0.3667 0.2030 0.0378 0.0791 0.0764 0.0769 0.0243 -0.0023 -0.0016 + 5 C 2pz 0.0370 0.0447 0.0145 0.0333 -0.5196 0.0201 0.0264 0.0250 0.0002 0.0015 + 6 O1 1s 0.0090 0.0130 0.0307 -0.0610 -0.0009 0.0447 0.0338 0.0473 0.0158 0.0054 + 7 O1 2s -0.0482 -0.0680 -0.1493 0.2953 0.0050 -0.2380 -0.1822 -0.2477 -0.0804 -0.0269 + 8 O1 2px -0.0191 0.0203 0.1628 -0.4036 -0.0646 0.2030 0.2333 0.4688 0.2970 0.1187 + 9 O1 2py -0.2306 -0.3173 -0.1638 -0.0619 0.0982 -0.1067 -0.1005 0.0038 0.0312 0.0098 + 10 O1 2pz -0.0345 -0.0559 -0.0394 0.0323 -0.6019 -0.0447 -0.0404 -0.0503 -0.0231 -0.0035 + 11 O2 1s 0.0056 0.0028 -0.0035 0.0031 0.0011 -0.0681 -0.0153 0.0641 0.0052 0.0132 + 12 O2 2s -0.0274 -0.0180 0.0174 -0.0185 -0.0059 0.3573 0.0783 -0.3330 -0.0302 -0.0669 + 13 O2 2px 0.2065 -0.1312 0.1666 0.1529 0.0073 -0.3986 -0.2888 0.2539 0.3969 0.2553 + 14 O2 2py -0.2411 0.3678 -0.2622 -0.0327 -0.0016 -0.2534 -0.0536 0.0280 0.4174 0.0275 + 15 O2 2pz 0.0436 -0.0763 0.0653 0.0194 -0.0085 0.2464 -0.0007 -0.5081 0.7240 -0.0181 + 16 O3 1s 0.0022 0.0054 -0.0021 0.0119 -0.0004 0.0493 -0.0788 0.0275 -0.0018 0.0040 + 17 O3 2s -0.0068 -0.0304 0.0120 -0.0617 0.0019 -0.2586 0.4102 -0.1432 0.0094 -0.0231 + 18 O3 2px -0.3919 0.0503 0.3571 0.2282 0.0036 0.0705 0.0478 -0.0027 -0.0444 0.2956 + 19 O3 2py 0.0054 -0.0752 0.1229 0.0306 0.0046 -0.3819 0.5998 -0.0626 0.0723 -0.3521 + 20 O3 2pz -0.0850 -0.0059 0.1215 0.0907 -0.0010 0.0783 -0.2896 0.2457 0.1313 -0.8363 + 21 O4 1s -0.0157 -0.0140 0.0303 -0.1007 0.0005 -0.0211 -0.0338 -0.0190 -0.0068 -0.0022 + 22 O4 2s 0.0835 0.0692 -0.1554 0.5076 -0.0028 0.1220 0.1838 0.1114 0.0397 0.0128 + 23 O4 2px 0.1598 0.1204 -0.1258 0.3781 -0.0454 0.2592 0.2420 0.2801 0.0981 0.0300 + 24 O4 2py 0.1318 0.2095 0.1878 -0.2129 0.0583 0.0251 -0.0887 -0.0342 -0.0769 -0.0426 + 25 O4 2pz 0.0018 0.0190 0.0464 -0.0716 -0.3742 -0.0320 -0.0420 -0.0303 -0.0305 -0.0150 + 26 H 1s -0.1075 -0.2231 -0.1538 -0.0233 -0.0015 0.1177 0.0776 0.1824 0.0752 0.0239 + 27 H1 1s -0.1425 -0.1963 -0.0388 -0.1964 -0.0024 0.1330 0.1045 0.1660 0.0539 0.0164 + 28 H2 1s 0.2512 -0.2536 0.2187 0.0977 0.0056 -0.1752 -0.0678 0.1498 0.0132 0.0482 + 29 H3 1s 0.2742 0.0189 -0.3048 -0.1234 -0.0037 0.1367 -0.2121 0.0399 -0.0043 0.0109 + 30 H4 1s -0.2067 0.3028 -0.2236 -0.0429 0.0008 -0.2195 -0.0190 0.1663 0.0227 0.0109 + 31 H5 1s -0.3036 0.0476 0.2617 0.1754 0.0011 0.1547 -0.1993 0.0905 -0.0070 0.0157 + + Orbital 21 22 23 24 25 26 27 28 29 30 + Energy -0.3470 -0.3407 0.3174 0.5678 0.6242 0.6589 0.7374 0.7692 0.7863 0.7870 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.0065 0.0002 0.0004 0.0590 -0.0592 0.1400 -0.0846 0.0421 -0.1029 0.0654 + 2 C 2s 0.0124 -0.0007 -0.0025 -0.3477 0.3499 -0.8655 0.5742 -0.2824 0.6224 -0.3989 + 3 C 2px -0.0532 -0.0263 -0.0890 0.1512 -0.2732 0.3005 -0.1571 0.2786 0.3746 -0.1240 + 4 C 2py -0.0657 0.0410 0.1326 -0.0226 0.1341 0.1137 -0.6514 0.2022 0.7065 -0.3746 + 5 C 2pz -0.0073 -0.2534 -0.8413 -0.0184 0.0515 -0.0115 -0.0882 0.0013 0.0696 -0.0451 + 6 O1 1s 0.0053 0.0000 0.0002 -0.0631 0.0770 -0.0585 -0.0690 0.0158 0.0401 -0.0215 + 7 O1 2s -0.0320 -0.0002 -0.0013 0.4140 -0.5129 0.3824 0.4811 -0.1122 -0.2679 0.1436 + 8 O1 2px -0.2159 0.0708 0.0376 0.3195 -0.3357 0.1813 0.4108 -0.1706 -0.0792 0.0109 + 9 O1 2py 0.2763 -0.1138 -0.0599 0.0837 -0.0074 -0.1851 0.1576 -0.1500 0.7055 -0.4356 + 10 O1 2pz 0.0718 0.7031 0.3717 -0.0176 0.0301 -0.0470 -0.0142 -0.0063 0.1209 -0.0707 + 11 O2 1s 0.0054 0.0006 0.0001 -0.1052 0.0287 0.0776 0.0230 -0.0128 0.0156 0.0168 + 12 O2 2s -0.0293 -0.0029 -0.0006 0.6826 -0.1756 -0.5347 -0.1783 0.0968 -0.1177 -0.1043 + 13 O2 2px 0.0439 -0.0021 0.0004 0.2852 0.1343 -0.2988 -0.1342 0.3039 -0.3346 -0.3707 + 14 O2 2py 0.0462 -0.0023 0.0003 0.1059 -0.1491 -0.3131 -0.3085 -0.2776 0.2520 0.6431 + 15 O2 2pz 0.0448 -0.0109 -0.0004 -0.2899 0.0881 0.2788 0.1457 0.0265 -0.0087 -0.1128 + 16 O3 1s -0.0020 0.0003 -0.0005 -0.0782 -0.1048 -0.0307 -0.0104 0.0204 -0.0048 -0.0045 + 17 O3 2s 0.0085 -0.0016 0.0030 0.5046 0.7025 0.2190 0.0732 -0.1505 0.0472 0.0515 + 18 O3 2px 0.0726 -0.0004 -0.0028 0.0191 0.1081 -0.0421 0.3528 0.7066 0.2422 0.4360 + 19 O3 2py 0.0904 0.0027 -0.0031 -0.2513 -0.4903 -0.2548 -0.0168 0.2940 -0.0957 -0.1158 + 20 O3 2pz -0.0468 0.0086 -0.0008 0.1718 0.2306 0.0353 0.1196 0.1790 0.0676 0.1178 + 21 O4 1s 0.0033 -0.0001 -0.0001 -0.0153 -0.0130 -0.0311 0.0324 0.0166 0.0446 -0.0164 + 22 O4 2s -0.0131 0.0005 0.0007 0.0784 0.0920 0.1833 -0.2196 -0.1017 -0.3068 0.1181 + 23 O4 2px 0.2825 -0.0719 0.0719 0.0051 0.0215 -0.1736 0.2894 -0.1136 0.2480 -0.1524 + 24 O4 2py 0.8375 0.0938 -0.1066 0.0613 0.0016 0.0471 0.1120 -0.1229 -0.3330 0.1469 + 25 O4 2pz 0.0958 -0.6380 0.6808 0.0071 -0.0053 0.0235 -0.0111 -0.0028 -0.0778 0.0402 + 26 H 1s 0.2931 -0.0039 0.0010 0.3292 -0.3313 0.7582 -0.7214 0.4095 0.2756 -0.0683 + 27 H1 1s 0.0602 0.0005 0.0024 -0.5107 0.5699 -0.2881 -0.6369 0.2388 -0.4028 0.2613 + 28 H2 1s 0.0114 0.0008 0.0002 -0.5261 -0.0708 0.3944 0.0610 -0.4765 0.4945 0.7184 + 29 H3 1s -0.0104 0.0002 -0.0042 -0.3454 -0.5465 -0.3082 0.2344 0.8592 0.0944 0.2295 + 30 H4 1s 0.0141 0.0022 0.0003 -0.5601 0.2630 0.6351 0.4031 0.2308 -0.1900 -0.5790 + 31 H5 1s 0.0089 0.0016 -0.0010 -0.4434 -0.6967 -0.1625 -0.3760 -0.4932 -0.2686 -0.4507 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C O1 O2 O3 O4 H H1 H2 H3 H4 H5 + 1s 1.9938 1.9973 1.9974 1.9975 1.9980 0.9329 0.7279 0.7663 0.7760 0.8027 0.8067 + 2s 1.0745 1.7922 1.8079 1.8123 1.8578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.9052 1.5766 1.5101 1.1823 1.3443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.8897 1.8066 1.8092 1.8605 1.2918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.8594 1.1639 1.2899 1.5579 1.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 5.7227 8.3366 8.4147 8.4105 8.3031 0.9329 0.7279 0.7663 0.7760 0.8027 0.8067 + + N-E 0.2773 -0.3366 -0.4147 -0.4105 -0.3031 0.0671 0.2721 0.2337 0.2240 0.1973 0.1933 + + Total electronic charge= 44.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 1.0484 Y= 0.1854 Z= -0.1172 Total= 1.0711 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 1.2698 0.8702 -0.0299 + XX= -24.7665 XY= 1.3207 XZ= 2.3398 YY= -23.5282 + YZ= -2.4990 ZZ= -27.3994 + In traceless form (Debye*Ang) + XX= 0.6972 XY= 1.9810 XZ= 3.5097 YY= 2.5548 + YZ= -3.7485 ZZ= -3.2520 + +--- Stop Module: scf at Fri Oct 7 14:41:56 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:41:57 2016 +--- Stop Module: slapaf at Fri Oct 7 14:42:03 2016 /rc= _INVOKED_OTHER_MODULE_ --- +--- Module slapaf spent 6 seconds +*** +--- Start Module: alaska at Fri Oct 7 14:42:03 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 14:42:03 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a + Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis Label Type Center Phase + 1 C x 1 1 + 2 C y 1 1 + 3 C z 1 1 + 4 O1 x 2 1 + 5 O1 y 2 1 + 6 O1 z 2 1 + 7 O2 x 3 1 + 8 O2 y 3 1 + 9 O2 z 3 1 + 10 O3 x 4 1 + 11 O3 y 4 1 + 12 O3 z 4 1 + 13 O4 x 5 1 + 14 O4 y 5 1 + 15 O4 z 5 1 + 16 H x 6 1 + 17 H y 6 1 + 18 H z 6 1 + 19 H1 x 7 1 + 20 H1 y 7 1 + 21 H1 z 7 1 + 22 H2 x 8 1 + 23 H2 y 8 1 + 24 H2 z 8 1 + 25 H3 x 9 1 + 26 H3 y 9 1 + 27 H3 z 9 1 + 28 H4 x 10 1 + 29 H4 y 10 1 + 30 H4 z 10 1 + 31 H5 x 11 1 + 32 H5 y 11 1 + 33 H5 z 11 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + + Wavefunction type: RHF-SCF + + A total of 5300286. entities were prescreened and 3865639. were kept. +--- Stop Module: alaska at Fri Oct 7 14:42:04 2016 /rc=0 --- +*** +--- Start Module: slapaf at Fri Oct 7 14:42:05 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 14:42:05 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 2000 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + -Constrained optimization. + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + -The origin of the hyper sphere is defined implicitly. + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 10 + Angles : 14 + Torsions : 11 + Out-of-plane angles : 3 + + + +Constraints section +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +Constraints Constraints +Constraints C O N S T R A I N T S Constraints +Constraints Constraints + +************************************************************************************************************************ +S1 = BOND O1 H1 +S2 = BOND O2 H1 +S3 = BOND O2 H2 +S4 = BOND O3 H2 +S5 = BOND O3 H3 +S6 = BOND O4 H3 +VALUE +1.0 S1 + -1.0 S2 = 0.0 +1.0 S3 + -1.0 S4 = 0.0 +1.0 S5 + -1.0 S6 = 0.0 +************************************************************************************************************************ + + + ************************************************************* + * Values of the primitive constraints * + ************************************************************* + S1 : Bond Length= 0.963722 / Angstrom 1.821170 / bohr + S2 : Bond Length= 1.829865 / Angstrom 3.457944 / bohr + S3 : Bond Length= 0.955488 / Angstrom 1.805610 / bohr + S4 : Bond Length= 1.920808 / Angstrom 3.629801 / bohr + S5 : Bond Length= 0.953919 / Angstrom 1.802646 / bohr + S6 : Bond Length= 2.005924 / Angstrom 3.790646 / bohr + + + ******************************************* + * Values of the constraints / au or rad * + ******************************************* + Label C C0 + Cns001 -1.636774 0.000000 + Cns002 -1.824191 0.000000 + Cns003 -1.988001 0.000000 + +Constraints Constraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints +ConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraintsConstraints + + + ************************************* + * Gradient of primitive constraints * + ************************************* + S1 0.022790 + S2 0.021553 + S3 0.005331 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -336.16463308 0.00000000 0.571350-0.421743 dEdx004 -0.229941* nrc004 -336.25009689 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1466E+00 0.1200E-02 No + 0.1100E+00 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1877E+00 0.1800E-02 No + 0.4217E+00 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + C -0.086817 -0.370741 -0.091062 + O1 -0.712169 2.012481 0.286748 + O2 3.169471 5.183845 0.572705 + O3 6.713325 1.792225 -0.656774 + O4 2.027572 -1.216637 -0.380061 + H -1.745505 -1.583668 -0.108964 + H1 0.680807 3.090688 0.352948 + H2 4.653275 4.344678 0.249435 + H3 5.298116 0.530349 -0.735191 + H4 3.304085 6.769420 -0.300898 + H5 8.114160 0.964162 0.139695 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + C -0.045941 -0.196188 -0.048188 + O1 -0.376864 1.064959 0.151741 + O2 1.677212 2.743173 0.303062 + O3 3.552538 0.948404 -0.347550 + O4 1.072945 -0.643817 -0.201120 + H -0.923682 -0.838041 -0.057661 + H1 0.360268 1.635521 0.186772 + H2 2.462407 2.299104 0.131995 + H3 2.803642 0.280648 -0.389046 + H4 1.748447 3.582223 -0.159228 + H5 4.293828 0.510212 0.073923 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C 2 O1 3 O2 4 O3 5 O4 + 1 C 0.000000 + 2 O1 2.492701 0.000000 + 3 O2 6.472822 5.020603 0.000000 + 4 O3 7.158238 7.488439 5.057035 0.000000 + 5 O4 2.295583 4.286960 6.570987 5.575491 0.000000 + 6 H 2.054936 3.762534 8.391717 9.124065 3.800568 + 7 H1 3.573217 1.762752 3.259302 6.252745 4.572103 + 8 H2 6.694743 5.850515 1.735045 3.402945 6.182136 + 9 H3 5.497669 6.274122 5.281738 1.897709 3.724853 + 10 H4 7.907221 6.253326 1.815309 6.043346 8.087821 + 11 H5 8.312113 8.889583 6.514843 1.811736 6.486338 + + 6 H 7 H1 8 H2 9 H3 10 H4 + 6 H 0.000000 + 7 H1 5.286772 0.000000 + 8 H2 8.730300 4.166979 0.000000 + 9 H3 7.380638 5.390633 3.991793 0.000000 + 10 H4 9.762647 4.565323 2.828878 6.564356 0.000000 + 11 H5 10.186573 7.734489 4.839179 2.980558 7.551951 + + 11 H5 + 11 H5 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C 2 O1 3 O2 4 O3 5 O4 + 1 C 0.000000 + 2 O1 1.319080 0.000000 + 3 O2 3.425270 2.656789 0.000000 + 4 O3 3.787977 3.962711 2.676068 0.000000 + 5 O4 1.214770 2.268562 3.477217 2.950423 0.000000 + 6 H 1.087425 1.991047 4.440705 4.828247 2.011174 + 7 H1 1.890865 0.932808 1.724749 3.308810 2.419453 + 8 H2 3.542706 3.095959 0.918146 1.800761 3.271446 + 9 H3 2.909241 3.320122 2.794975 1.004224 1.971107 + 10 H4 4.184321 3.309118 0.960620 3.198001 4.279891 + 11 H5 4.398581 4.704165 3.447506 0.958730 3.432422 + + 6 H 7 H1 8 H2 9 H3 10 H4 + 6 H 0.000000 + 7 H1 2.797639 0.000000 + 8 H2 4.619876 2.205070 0.000000 + 9 H3 3.905666 2.852600 2.112366 0.000000 + 10 H4 5.166170 2.415865 1.496978 3.473708 0.000000 + 11 H5 5.390502 4.092915 2.560783 1.577243 3.996320 + + 11 H5 + 11 H5 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 O1 1 C 5 O4 127.05 + 2 O1 1 C 6 H 111.29 + 5 O4 1 C 6 H 121.66 + 1 C 2 O1 7 H1 113.09 + 8 H2 3 O2 10 H4 105.63 + 9 H3 4 O3 11 H5 106.91 + 3 O2 8 H2 10 H4 38.17 + 4 O3 9 H3 11 H5 35.56 + 3 O2 10 H4 8 H2 36.20 + 4 O3 11 H5 9 H3 37.53 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 5 O4 1 C 2 O1 7 H1 127.05 113.09 -1.13 + 6 H 1 C 2 O1 7 H1 111.29 113.09 178.50 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.1534 + +--- Stop Module: slapaf at Fri Oct 7 14:42:06 2016 /rc=0 --- +*** +--- Start Module: seward at Fri Oct 7 14:42:07 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:42:07 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Nuclear Potential Energy 185.93177172 au + + + Basis set specifications : + Symmetry species a + Basis functions 31 + +--- Stop Module: seward at Fri Oct 7 14:42:07 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:42:08 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:42:08 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:42:07 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C -0.04594 -0.19619 -0.04819 + 2 O1 -0.37686 1.06496 0.15174 + 3 O2 1.67721 2.74317 0.30306 + 4 O3 3.55254 0.94840 -0.34755 + 5 O4 1.07294 -0.64382 -0.20112 + 6 H -0.92368 -0.83804 -0.05766 + 7 H1 0.36027 1.63552 0.18677 + 8 H2 2.46241 2.29910 0.13200 + 9 H3 2.80364 0.28065 -0.38905 + 10 H4 1.74845 3.58222 -0.15923 + 11 H5 4.29383 0.51021 0.07392 + -------------------------------------------- + Nuclear repulsion energy = 185.931772 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 22 + Secondary orbitals 9 + Deleted orbitals 0 + Total number of orbitals 31 + Number of basis functions 31 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -336.15913396 -835.96574536 313.87483968 0.00E+00 0.22E-01* 0.20E-01* 0.98E+01 0.82E+02 NoneDa 0. + 2 -336.16413364 -835.95278542 313.85688006 -0.50E-02* 0.61E-02* 0.44E-02* 0.25E+00 0.48E-01 Damp 0. + 3 -336.16465273 -835.96378679 313.86736234 -0.52E-03* 0.48E-02* 0.44E-02* 0.27E-01 0.14E-01 QNRc2D 0. + 4 -336.16472300 -835.96716789 313.87067317 -0.70E-04* 0.34E-02* 0.68E-03* 0.79E-02 0.35E-02 QNRc2D 1. + 5 -336.16473784 -835.96894474 313.87243518 -0.15E-04* 0.70E-03* 0.16E-03* 0.27E-02 0.22E-02 QNRc2D 0. + 6 -336.16473839 -835.96911983 313.87260972 -0.55E-06* 0.25E-03* 0.10E-03 0.17E-02 0.81E-03 QNRc2D 0. + 7 -336.16473848 -835.96904607 313.87253586 -0.94E-07* 0.14E-03* 0.35E-04 0.51E-03 0.63E-03 QNRc2D 0. + 8 -336.16473850 -835.96896822 313.87245800 -0.19E-07* 0.52E-04* 0.16E-04 0.28E-03 0.19E-03 QNRc2D 0. + 9 -336.16473851 -835.96902321 313.87251298 -0.34E-08* 0.11E-04 0.33E-05 0.64E-04 0.29E-04 QNRc2D 0. + 10 -336.16473851 -835.96902006 313.87250984 -0.28E-09 0.91E-05 0.14E-05 0.13E-04 0.63E-05 QNRc2D 0. + + Convergence after 10 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -336.1647385054 + One-electron energy -835.9690200632 + Two-electron energy 313.8725098357 + Nuclear repulsion energy 185.9317717221 + Kinetic energy (interpolated) 334.0592006677 + Virial theorem 1.0063028883 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000014237 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.2835 -20.2446 -20.2444 -20.2430 -11.1751 -1.3835 -1.2931 -1.2796 -1.2612 -0.8109 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0005 0.0004 -0.0004 0.0000 0.9927 0.1310 -0.0256 0.0380 0.0125 -0.1544 + 2 C 2s -0.0052 -0.0051 0.0052 -0.0001 0.0319 -0.2983 0.0608 -0.0872 -0.0292 0.4939 + 3 C 2px 0.0013 -0.0042 0.0043 0.0000 0.0000 -0.0641 0.0514 -0.1462 -0.0460 -0.2459 + 4 C 2py -0.0048 0.0017 -0.0017 -0.0001 -0.0001 -0.0569 -0.0356 0.1328 0.0413 -0.0089 + 5 C 2pz -0.0008 0.0006 -0.0006 0.0000 0.0000 -0.0025 -0.0091 0.0302 0.0094 0.0193 + 6 O1 1s 0.9940 -0.0006 0.0006 0.0031 0.0003 0.1704 0.0313 -0.1418 -0.0414 0.0366 + 7 O1 2s 0.0277 0.0001 -0.0001 -0.0007 -0.0045 -0.5949 -0.1093 0.5082 0.1500 -0.1564 + 8 O1 2px 0.0041 0.0004 -0.0004 -0.0005 -0.0003 -0.0984 -0.0176 0.0634 0.0168 -0.1604 + 9 O1 2py -0.0017 0.0000 0.0000 -0.0004 0.0025 0.0644 -0.0081 -0.0127 -0.0050 -0.3455 + 10 O1 2pz -0.0005 0.0000 0.0000 0.0000 0.0004 0.0160 0.0001 -0.0061 -0.0019 -0.0366 + 11 O2 1s 0.0029 0.0509 0.0548 -0.9912 0.0000 0.0150 0.2122 0.0461 0.0844 -0.0039 + 12 O2 2s 0.0007 0.0019 0.0020 -0.0272 0.0002 -0.0513 -0.7559 -0.1652 -0.3064 0.0138 + 13 O2 2px -0.0006 0.0005 0.0005 -0.0033 -0.0001 -0.0027 -0.0906 -0.0258 -0.0328 0.0530 + 14 O2 2py -0.0004 -0.0002 -0.0001 -0.0009 -0.0001 0.0020 -0.0181 -0.0054 -0.0141 0.0386 + 15 O2 2pz 0.0000 -0.0002 -0.0002 0.0024 0.0000 0.0050 0.0677 0.0150 0.0259 -0.0037 + 16 O3 1s -0.0002 0.6958 0.7061 0.0749 0.0000 0.0049 0.0614 0.0803 -0.2118 -0.0042 + 17 O3 2s -0.0001 0.0188 0.0184 0.0015 0.0001 -0.0162 -0.2188 -0.2866 0.7661 0.0199 + 18 O3 2px 0.0000 0.0000 0.0004 0.0003 -0.0001 0.0013 0.0024 0.0003 0.0088 0.0177 + 19 O3 2py 0.0000 -0.0026 -0.0023 -0.0008 0.0000 0.0022 0.0206 0.0339 -0.0930 0.0087 + 20 O3 2pz 0.0000 0.0010 0.0011 0.0000 0.0000 -0.0011 -0.0137 -0.0163 0.0415 0.0043 + 21 O4 1s 0.0008 0.7082 -0.6978 -0.0022 0.0001 0.1246 -0.0628 0.1633 0.0485 0.0682 + 22 O4 2s 0.0002 0.0190 -0.0183 0.0000 -0.0055 -0.4257 0.2197 -0.5724 -0.1721 -0.2886 + 23 O4 2px 0.0002 -0.0034 0.0039 0.0000 0.0013 0.0981 -0.0423 0.0988 0.0337 -0.1213 + 24 O4 2py 0.0006 0.0017 -0.0015 0.0000 -0.0006 -0.0534 0.0163 -0.0383 -0.0099 -0.0150 + 25 O4 2pz 0.0001 0.0005 -0.0005 0.0000 -0.0002 -0.0152 0.0056 -0.0130 -0.0041 0.0083 + 26 H 1s 0.0003 0.0002 -0.0001 0.0000 -0.0067 -0.0330 0.0073 -0.0099 -0.0034 0.2641 + 27 H1 1s -0.0066 0.0000 0.0001 0.0018 -0.0014 -0.0921 -0.0428 0.0880 0.0178 -0.2641 + 28 H2 1s 0.0002 -0.0014 -0.0015 0.0065 0.0000 -0.0078 -0.1498 -0.0420 -0.0398 0.0210 + 29 H3 1s 0.0001 -0.0046 -0.0030 -0.0007 -0.0002 -0.0093 -0.0301 -0.0604 0.1267 -0.0346 + 30 H4 1s 0.0001 -0.0002 -0.0003 0.0058 0.0000 -0.0065 -0.1334 -0.0308 -0.0588 0.0288 + 31 H5 1s 0.0000 -0.0041 -0.0043 -0.0006 0.0000 -0.0023 -0.0382 -0.0532 0.1497 0.0139 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.6553 -0.6426 -0.6170 -0.5833 -0.5338 -0.5017 -0.4462 -0.4363 -0.3970 -0.3936 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C 1s 0.0050 0.0180 -0.0281 0.0759 -0.0003 -0.0073 0.0048 -0.0067 -0.0014 -0.0008 + 2 C 2s -0.0099 -0.0446 0.0995 -0.2561 0.0009 0.0286 -0.0145 0.0249 0.0052 0.0032 + 3 C 2px 0.0096 0.1031 0.2345 -0.2354 -0.0352 -0.1657 -0.1319 -0.1741 -0.0664 -0.0426 + 4 C 2py 0.1571 0.4123 0.1794 0.0294 0.0623 0.0988 0.0962 0.0422 0.0043 -0.0011 + 5 C 2pz 0.0184 0.0408 0.0113 0.0252 -0.5260 0.0076 0.0173 0.0239 -0.0033 0.0013 + 6 O1 1s 0.0055 0.0067 0.0303 -0.0623 -0.0023 0.0442 0.0304 0.0504 0.0184 0.0120 + 7 O1 2s -0.0279 -0.0363 -0.1461 0.3029 0.0122 -0.2352 -0.1647 -0.2643 -0.0944 -0.0604 + 8 O1 2px -0.0148 -0.0320 0.1739 -0.3867 -0.0510 0.1539 0.1808 0.4752 0.3177 0.2366 + 9 O1 2py -0.1444 -0.3522 -0.1504 -0.0221 0.0933 -0.1327 -0.1267 -0.0287 0.0158 0.0138 + 10 O1 2pz -0.0195 -0.0559 -0.0304 0.0266 -0.5908 -0.0437 -0.0407 -0.0454 -0.0198 -0.0094 + 11 O2 1s 0.0127 0.0022 -0.0027 0.0052 0.0023 -0.0708 -0.0195 0.0592 0.0056 0.0167 + 12 O2 2s -0.0642 -0.0137 0.0119 -0.0306 -0.0119 0.3713 0.0996 -0.3072 -0.0334 -0.0860 + 13 O2 2px 0.2891 -0.0503 0.1194 0.1807 0.0143 -0.3858 -0.3197 0.1684 0.2959 0.3704 + 14 O2 2py -0.3730 0.2920 -0.1766 -0.0282 0.0002 -0.2818 -0.0579 -0.0112 0.3863 0.1146 + 15 O2 2pz 0.0584 -0.0552 0.0479 0.0205 -0.0154 0.2507 0.0193 -0.5551 0.6825 0.1351 + 16 O3 1s -0.0008 0.0060 0.0020 0.0130 -0.0002 0.0468 -0.0789 0.0231 -0.0033 0.0060 + 17 O3 2s 0.0115 -0.0322 -0.0116 -0.0681 0.0009 -0.2446 0.4097 -0.1198 0.0177 -0.0338 + 18 O3 2px -0.3091 -0.0675 0.4026 0.2591 0.0077 0.0728 0.0657 -0.0085 -0.1305 0.2913 + 19 O3 2py 0.0765 -0.0814 0.1075 0.0396 0.0072 -0.3701 0.6001 -0.0245 0.1517 -0.3002 + 20 O3 2pz -0.0494 -0.0393 0.1502 0.1152 0.0019 0.0610 -0.3002 0.2517 0.3477 -0.7600 + 21 O4 1s -0.0086 -0.0245 0.0360 -0.0971 0.0019 -0.0218 -0.0332 -0.0200 -0.0073 -0.0042 + 22 O4 2s 0.0465 0.1234 -0.1860 0.4888 -0.0102 0.1258 0.1791 0.1169 0.0428 0.0248 + 23 O4 2px 0.1081 0.2037 -0.1561 0.3399 -0.0483 0.2635 0.2077 0.2852 0.1028 0.0629 + 24 O4 2py 0.0878 0.2207 0.2016 -0.2504 0.0508 0.0234 -0.1097 -0.0512 -0.0807 -0.0709 + 25 O4 2pz -0.0003 0.0079 0.0485 -0.0587 -0.3913 -0.0377 -0.0353 -0.0254 -0.0318 -0.0220 + 26 H 1s -0.0687 -0.2428 -0.1619 -0.0172 -0.0029 0.1092 0.0482 0.1825 0.0811 0.0542 + 27 H1 1s -0.0906 -0.2309 -0.0256 -0.1776 -0.0038 0.1126 0.0798 0.1631 0.0597 0.0367 + 28 H2 1s 0.3561 -0.1608 0.1400 0.1055 0.0088 -0.1585 -0.0706 0.1194 0.0075 0.0542 + 29 H3 1s 0.1796 0.1146 -0.3390 -0.1581 -0.0067 0.1431 -0.2314 0.0255 -0.0082 0.0162 + 30 H4 1s -0.3176 0.2370 -0.1526 -0.0418 0.0033 -0.2445 -0.0296 0.1573 0.0331 0.0185 + 31 H5 1s -0.2472 -0.0431 0.3001 0.2005 0.0039 0.1540 -0.2043 0.0829 -0.0147 0.0218 + + Orbital 21 22 23 24 25 26 27 28 29 + Energy -0.3456 -0.3406 0.3169 0.5626 0.6184 0.6607 0.7222 0.7531 0.7993 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s -0.0063 0.0001 -0.0008 0.0472 -0.0570 0.1701 0.0227 0.0091 -0.1199 + 2 C 2s 0.0100 0.0002 0.0042 -0.2802 0.3327 -1.0445 -0.1232 -0.1143 0.7570 + 3 C 2px -0.0606 -0.0169 -0.0739 0.0708 -0.2153 0.3707 0.0749 0.4486 0.3485 + 4 C 2py -0.0690 0.0363 0.1153 0.0268 0.1537 0.0728 -0.2967 0.9343 0.2651 + 5 C 2pz -0.0153 -0.2419 -0.8462 0.0015 0.0468 -0.0253 -0.0519 0.0865 0.0064 + 6 O1 1s 0.0052 0.0000 0.0009 -0.0357 0.0707 -0.0706 -0.0410 0.0854 -0.0208 + 7 O1 2s -0.0322 0.0002 -0.0057 0.2351 -0.4739 0.4632 0.2791 -0.5881 0.1671 + 8 O1 2px -0.1924 0.0565 0.0260 0.1863 -0.3082 0.1964 0.1352 -0.4174 0.2554 + 9 O1 2py 0.2885 -0.1148 -0.0516 0.0366 0.0253 -0.2825 -0.1618 0.2643 0.7259 + 10 O1 2pz 0.0836 0.7162 0.3689 -0.0078 0.0193 -0.0505 -0.0296 0.0675 0.0894 + 11 O2 1s 0.0068 0.0007 0.0003 -0.0787 0.0878 0.0545 0.0063 -0.0081 -0.0093 + 12 O2 2s -0.0366 -0.0039 -0.0019 0.5152 -0.5734 -0.3819 -0.0433 0.0713 0.0376 + 13 O2 2px 0.0493 -0.0042 0.0015 0.2266 -0.0573 -0.2301 0.0667 0.1003 -0.0212 + 14 O2 2py 0.0507 -0.0048 0.0004 0.1000 -0.3480 -0.2934 -0.2682 0.1528 -0.4206 + 15 O2 2pz 0.0484 -0.0187 -0.0005 -0.2195 0.2798 0.2099 0.0802 -0.0637 0.0954 + 16 O3 1s -0.0026 0.0002 -0.0014 -0.1135 -0.0690 0.0053 -0.0089 0.0051 -0.0005 + 17 O3 2s 0.0114 -0.0013 0.0088 0.7274 0.4600 -0.0294 0.0680 -0.0311 -0.0044 + 18 O3 2px 0.0889 0.0015 -0.0083 -0.0206 0.0091 -0.1695 0.8268 0.2418 -0.1050 + 19 O3 2py 0.1180 0.0048 -0.0101 -0.4718 -0.4219 -0.0759 0.1127 0.0725 0.0385 + 20 O3 2pz -0.0460 0.0074 -0.0006 0.2111 0.1111 -0.0736 0.2851 0.0708 -0.0242 + 21 O4 1s 0.0033 0.0000 -0.0004 -0.0238 -0.0098 -0.0333 0.0185 0.0098 0.0525 + 22 O4 2s -0.0127 -0.0001 0.0022 0.1338 0.0697 0.1966 -0.1177 -0.0591 -0.3734 + 23 O4 2px 0.3327 -0.0686 0.0587 0.0089 0.0339 -0.2195 -0.0079 -0.1331 0.3904 + 24 O4 2py 0.8128 0.0533 -0.0907 0.0814 -0.0052 0.0735 0.0161 -0.3242 -0.2520 + 25 O4 2pz 0.0549 -0.6345 0.6832 -0.0013 -0.0152 0.0272 0.0161 -0.0283 -0.0662 + 26 H 1s 0.3003 -0.0159 -0.0036 0.2537 -0.2820 0.8865 -0.0270 0.7815 -0.0162 + 27 H1 1s 0.0628 -0.0008 0.0066 -0.2773 0.4903 -0.3004 -0.1622 0.3665 -0.8621 + 28 H2 1s 0.0146 0.0009 0.0004 -0.3772 0.1998 0.2548 -0.1728 -0.0547 -0.2147 + 29 H3 1s -0.0164 0.0000 -0.0134 -0.6161 -0.4897 -0.1823 0.7344 0.2688 -0.0481 + 30 H4 1s 0.0167 0.0032 0.0011 -0.4344 0.7016 0.5134 0.2962 -0.1829 0.3870 + 31 H5 1s 0.0095 0.0017 -0.0028 -0.6233 -0.4222 0.1619 -0.7787 -0.1845 0.1032 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C O1 O2 O3 O4 H H1 H2 H3 H4 H5 + 1s 1.9938 1.9972 1.9974 1.9976 1.9980 0.9357 0.7162 0.7462 0.7898 0.8067 0.8096 + 2s 1.0800 1.7886 1.8054 1.8198 1.8577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.9111 1.5889 1.5196 1.1925 1.3694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.8843 1.8131 1.8222 1.8560 1.2928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.8526 1.1667 1.2839 1.5220 1.7851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 5.7218 8.3546 8.4284 8.3878 8.3031 0.9357 0.7162 0.7462 0.7898 0.8067 0.8096 + + N-E 0.2782 -0.3546 -0.4284 -0.3878 -0.3031 0.0643 0.2838 0.2538 0.2102 0.1933 0.1904 + + Total electronic charge= 44.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 1.2950 Y= 0.2657 Z= -0.1874 Total= 1.3352 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 1.2808 0.8650 -0.0280 + XX= -24.6364 XY= 1.5598 XZ= 2.1139 YY= -24.2324 + YZ= -2.2699 ZZ= -27.2968 + In traceless form (Debye*Ang) + XX= 1.1282 XY= 2.3397 XZ= 3.1709 YY= 1.7343 + YZ= -3.4049 ZZ= -2.8624 +--- Stop Module: scf at Fri Oct 7 14:42:09 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:42:09 2016 /rc=0 --- +--- Module auto spent 6 seconds diff --git a/test/examples/test900.input.out b/test/examples/test900.input.out new file mode 100644 index 0000000000000000000000000000000000000000..a0431e85b92b0addec243688ea50e394130523e5 --- /dev/null +++ b/test/examples/test900.input.out @@ -0,0 +1,2373 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test900.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test900.input.5194 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:42:10 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + Pyrrol + Symmetry + y x + Basis set + N.ano-l...4s3p2d. + N 0.000000 0.000000 0.000000 + End of basis + Basis set + C.ano-l...4s3p2d. + C1 0.00000 2.13114 1.48885 + C2 0.00000 1.34362 3.98662 + End of basis + Basis set + H.ano-l...3s2p. + H0 0.00000 0.00000 -1.89590 + H1 0.00000 3.98612 0.66289 + H2 0.00000 2.57075 5.60831 + End of basis + NOGUess + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END + IVO + &RASSCF &END + LumOrb + Title + Pyrrol ground state + Symmetry + 1 + Spin + 1 + nActEl + 6 0 0 + Inactive + 9 6 0 0 + Ras2 + 0 0 5 2 + CiRoot + 1 1 + 1 + Iter + 70,20 + CIMX + 46 + Tight + 1.0D-12 1.0D-5 + Thrs + 1.0D-12 1.0D-5 1.0D-5 + Levshft + 0.1 + >>export MOLCAS_THR=1 + &CASPT2 &END + Title + Pyrrol + MaxIterations + 10 + IPEA + 0.0 + Frozen + 3 2 0 0 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:42:10 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:42:10 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Pyrrol + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the xz-plane + Reflection in the yz-plane + + + Character Table for C2v + + E s(xz) s(yz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 y, yz, Rx + b2 1 1 -1 -1 x, xz, Ry + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:N.ANO-L...4S3P2D...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + Basis set label:C.ANO-L...4S3P2D...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + Basis set label:H.ANO-L...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C1 0.000000 2.131140 1.488850 0.000000 1.127751 0.787865 + 3 C1 0.000000 -2.131140 1.488850 0.000000 -1.127751 0.787865 + 4 C2 0.000000 1.343620 3.986620 0.000000 0.711013 2.109628 + 5 C2 0.000000 -1.343620 3.986620 0.000000 -0.711013 2.109628 + 6 H0 0.000000 0.000000 -1.895900 0.000000 0.000000 -1.003267 + 7 H1 0.000000 3.986120 0.662890 0.000000 2.109364 0.350786 + 8 H1 0.000000 -3.986120 0.662890 0.000000 -2.109364 0.350786 + 9 H2 0.000000 2.570750 5.608310 0.000000 1.360382 2.967790 + 10 H2 0.000000 -2.570750 5.608310 0.000000 -1.360382 2.967790 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 N 2 C1 3 C1 4 C2 5 C2 6 H0 + 1 N 0.000000 + 2 C1 2.599698 0.000000 + 3 C1 2.599698 4.262280 0.000000 + 4 C2 4.206953 2.618977 4.279347 0.000000 + 5 C2 4.206953 4.279347 2.618977 2.687240 0.000000 + 6 H0 1.895900 3.999786 3.999786 6.034017 6.034017 0.000000 + 7 H1 4.040863 2.030557 6.172769 4.246173 6.281187 4.736724 + 8 H1 4.040863 6.172769 2.030557 6.281187 4.246173 4.736724 + 9 H2 6.169432 4.142850 6.251218 2.033649 4.237000 7.932334 + 10 H2 6.169432 6.251218 4.142850 4.237000 2.033649 7.932334 + + 7 H1 8 H1 9 H2 10 H2 + 7 H1 0.000000 + 8 H1 7.972240 0.000000 + 9 H2 5.143972 8.212778 0.000000 + 10 H2 8.212778 5.143972 5.141500 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 N 2 C1 3 C1 4 C2 5 C2 6 H0 + 1 N 0.000000 + 2 C1 1.375701 0.000000 + 3 C1 1.375701 2.255501 0.000000 + 4 C2 2.226224 1.385903 2.264533 0.000000 + 5 C2 2.226224 2.264533 1.385903 1.422026 0.000000 + 6 H0 1.003267 2.116596 2.116596 3.193064 3.193064 0.000000 + 7 H1 2.138333 1.074524 3.266489 2.246978 3.323861 2.506567 + 8 H1 2.138333 3.266489 1.074524 3.323861 2.246978 2.506567 + 9 H2 3.264723 2.192302 3.308002 1.076160 2.242124 4.197610 + 10 H2 3.264723 3.308002 2.192302 2.242124 1.076160 4.197610 + + 7 H1 8 H1 9 H2 10 H2 + 7 H1 0.000000 + 8 H1 4.218728 0.000000 + 9 H2 2.722073 4.346015 0.000000 + 10 H2 4.346015 2.722073 2.720765 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C1 1 N 3 C1 110.12 + 2 C1 1 N 6 H0 124.94 + 3 C1 1 N 6 H0 124.94 + 1 N 2 C1 4 C2 107.44 + 1 N 2 C1 7 H1 121.06 + 4 C2 2 C1 7 H1 131.50 + 1 N 3 C1 5 C2 107.44 + 1 N 3 C1 8 H1 121.06 + 5 C2 3 C1 8 H1 131.50 + 2 C1 4 C2 5 C2 107.50 + 2 C1 4 C2 9 H2 125.39 + 5 C2 4 C2 9 H2 127.11 + 3 C1 5 C2 4 C2 107.50 + 3 C1 5 C2 10 H2 125.39 + 4 C2 5 C2 10 H2 127.11 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 C1 1 N 2 C1 4 C2 110.12 107.44 0.00 + 3 C1 1 N 2 C1 7 H1 110.12 121.06 -180.00 + 6 H0 1 N 2 C1 7 H1 124.94 121.06 0.00 + 2 C1 1 N 3 C1 5 C2 110.12 107.44 0.00 + 2 C1 1 N 3 C1 8 H1 110.12 121.06 -180.00 + 6 H0 1 N 3 C1 8 H1 124.94 121.06 0.00 + 4 C2 2 C1 1 N 6 H0 107.44 124.94 -180.00 + 1 N 2 C1 4 C2 5 C2 107.44 107.50 0.00 + 1 N 2 C1 4 C2 9 H2 107.44 125.39 -180.00 + 7 H1 2 C1 4 C2 9 H2 131.50 125.39 0.00 + 5 C2 3 C1 1 N 6 H0 107.44 124.94 -180.00 + 1 N 3 C1 5 C2 4 C2 107.44 107.50 0.00 + 1 N 3 C1 5 C2 10 H2 107.44 125.39 -180.00 + 8 H1 3 C1 5 C2 10 H2 131.50 125.39 0.00 + 5 C2 4 C2 2 C1 7 H1 107.50 131.50 -180.00 + 2 C1 4 C2 5 C2 3 C1 107.50 107.50 0.00 + 2 C1 4 C2 5 C2 10 H2 107.50 127.11 -180.00 + 9 H2 4 C2 5 C2 10 H2 127.11 127.11 0.00 + 4 C2 5 C2 3 C1 8 H1 107.50 131.50 -180.00 + 3 C1 5 C2 4 C2 9 H2 107.50 127.11 -180.00 + + + Nuclear Potential Energy 160.61877361 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 62 53 25 20 + +--- Stop Module: seward at Fri Oct 7 14:42:37 2016 /rc=0 --- +--- Module seward spent 27 seconds +--- Start Module: scf at Fri Oct 7 14:42:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:42:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Pyrrol + Integrals generated by seward 4.2.0 , Fri Oct 7 14:42:10 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.00000 0.00000 0.00000 + 2 C1 0.00000 1.12775 0.78787 + 3 C2 0.00000 0.71101 2.10963 + 4 H0 0.00000 0.00000 -1.00327 + 5 H1 0.00000 2.10936 0.35079 + 6 H2 0.00000 1.36038 2.96779 + 7 C1 0.00000 -1.12775 0.78787 + 8 C2 0.00000 -0.71101 2.10963 + 9 H1 0.00000 -2.10936 0.35079 + 10 H2 0.00000 -1.36038 2.96779 + -------------------------------------------- + Nuclear repulsion energy = 160.618774 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Aufbau 18 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 0 0 0 + Total number of orbitals 62 53 25 20 + Number of basis functions 62 53 25 20 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + Improved virtual orbitals. + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -171.30540186 -645.78950640 313.86533093 0.00E+00 0.90E-01* 0.19E+01* 0.14E+03 0.19E+03 NoneDa 3. + 2 -160.37509532 -454.53145646 133.53758754 0.11E+02* 0.15E+00* 0.69E+00* 0.25E+03 0.89E+02 Damp 2. + 3 -207.23281721 -599.67301420 231.82142337 -0.47E+02* 0.22E+00* 0.22E+00* 0.79E+01 0.17E+03 Damp 2. + 4 -208.58087248 -598.39018232 229.19053623 -0.13E+01* 0.16E+00* 0.16E+00* 0.41E+01 0.18E+02 Damp 2. + 5 -208.82965032 -600.14576741 230.69734348 -0.25E+00* 0.14E+00* 0.11E+00* 0.21E+01 0.19E+01 Damp 3. + 6 -208.86427357 -599.86683424 230.38378706 -0.35E-01* 0.45E-01* 0.77E-01* 0.80E+00 0.15E+01 Damp 1. + 7 -208.88168318 -599.63643426 230.13597747 -0.17E-01* 0.40E-01* 0.34E-01* 0.13E+00 0.18E+00 Damp 2. + 8 -208.88324916 -599.89317746 230.39115470 -0.16E-02* 0.10E-01* 0.16E-01* 0.71E-01 0.94E-01 Damp 1. + + Fermi aufbau procedure completed! + nOcc= 9 6 2 1 + + 9 -208.88479791 -599.73397973 230.23040822 -0.15E-02* 0.96E-02* 0.57E-02* 0.19E-01 0.32E-01 Damp 2. + 10 -208.88483946 -599.79761450 230.29400144 -0.42E-04* 0.26E-02* 0.29E-02* 0.52E-02 0.62E-02 Damp 3. + 11 -208.88489057 -599.76511217 230.26144799 -0.51E-04* 0.20E-02* 0.51E-03* 0.12E-02 0.20E-02 Damp 1. + 12 -208.88489233 -599.77454646 230.27088052 -0.18E-05* 0.95E-03* 0.24E-03* 0.44E-03 0.56E-03 Damp 2. + 13 -208.88489358 -599.76874587 230.26507869 -0.12E-05* 0.62E-03* 0.24E-03* 0.11E-03 0.11E-03 QNRc2D 3. + 14 -208.88489397 -599.77090449 230.26723691 -0.39E-06* 0.21E-03* 0.62E-04 0.16E-04 0.39E-04 QNRc2D 4. + 15 -208.88489405 -599.77089667 230.26722901 -0.79E-07* 0.25E-03* 0.32E-04 0.27E-05 0.40E-05 QNRc2D 3. + 16 -208.88489408 -599.77083875 230.26717106 -0.33E-07* 0.12E-04 0.15E-05 0.26E-04 0.65E-05 QNRc2D 3. + 17 -208.88489408 -599.77089500 230.26722731 -0.89E-10 0.26E-05 0.97E-06 0.65E-05 0.21E-04 QNRc2D 3. + + Convergence after 17 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -208.8848940815 + One-electron energy -599.7708949969 + Two-electron energy 230.2672273075 + Nuclear repulsion energy 160.6187736079 + Kinetic energy (interpolated) 208.6153358798 + Virial theorem 1.0012921303 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000009667 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + IVO + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -15.6071 -11.2560 -11.2136 -1.2892 -1.0416 -0.7951 -0.7375 -0.5935 -0.5313 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 N 1s -0.9997 0.0009 -0.0001 -0.0239 -0.0062 -0.0011 0.0044 -0.0010 0.0022 0.0431 + 2 N 2s 0.0000 0.0053 -0.0012 0.6505 0.4011 0.1768 0.1708 0.0961 0.0783 0.6149 + 3 N 3s 0.0012 0.0068 -0.0016 -0.0237 0.0020 0.0120 0.0406 -0.0247 0.0095 0.1505 + 4 N 4s -0.0008 0.0023 -0.0006 -0.0174 -0.0060 0.0026 0.0105 -0.0108 0.0003 0.4276 + 5 N 2pz -0.0008 0.0030 -0.0019 0.0202 -0.1078 -0.3861 0.2409 0.3691 -0.0244 0.9075 + 6 N 3pz -0.0005 0.0041 -0.0029 -0.0846 0.0324 0.0750 -0.0524 -0.0723 -0.0133 0.6332 + 7 N 4pz 0.0003 0.0003 -0.0006 -0.0091 -0.0051 -0.0003 0.0001 -0.0038 -0.0124 0.6886 + 8 N 3d0 0.0007 0.0000 -0.0004 0.0261 -0.0162 -0.0077 0.0256 -0.0159 0.0156 0.0662 + 9 N 4d0 0.0008 -0.0001 -0.0004 0.0133 -0.0207 -0.0248 0.0208 0.0090 0.0029 -0.0795 + 10 N 3d2+ -0.0001 -0.0001 -0.0001 -0.0015 -0.0064 -0.0069 0.0036 -0.0033 0.0109 0.0661 + 11 N 4d2+ -0.0001 -0.0003 -0.0001 0.0180 0.0009 -0.0154 0.0046 0.0118 0.0039 0.0598 + 12 C1 1s -0.0001 -1.0007 -0.0153 -0.0270 0.0092 0.0057 0.0090 0.0022 -0.0010 0.0418 + 13 C1 2s -0.0001 -0.0077 -0.0011 0.4278 -0.1876 -0.4579 -0.3464 -0.0199 0.0049 -0.2127 + 14 C1 3s 0.0004 -0.0044 -0.0014 -0.0023 -0.0021 -0.0294 -0.0002 0.0057 -0.0037 0.0861 + 15 C1 4s 0.0002 -0.0025 -0.0005 -0.0022 0.0010 -0.0023 0.0051 0.0010 0.0013 -0.2196 + 16 C1 2py 0.0002 0.0043 -0.0019 -0.0855 -0.0297 -0.0237 -0.3981 -0.1011 -0.2076 0.7946 + 17 C1 3py -0.0007 0.0037 -0.0017 0.0857 -0.0146 -0.0477 0.0855 -0.0300 -0.0360 0.4073 + 18 C1 4py -0.0003 0.0005 -0.0001 -0.0158 0.0071 0.0005 -0.0239 0.0066 -0.0276 0.5217 + 19 C1 2pz -0.0005 0.0028 -0.0007 -0.0701 -0.1334 0.0087 0.0094 -0.3501 0.3020 0.4056 + 20 C1 3pz -0.0011 0.0027 -0.0020 0.0000 0.1076 -0.0088 -0.0120 0.0653 -0.0722 0.0800 + 21 C1 4pz -0.0002 0.0010 -0.0005 0.0051 -0.0189 -0.0121 0.0086 -0.0090 0.0140 0.0174 + 22 C1 3d1- 0.0001 -0.0001 -0.0006 0.0214 -0.0021 -0.0028 0.0156 0.0229 0.0048 -0.0228 + 23 C1 4d1- 0.0003 -0.0002 -0.0003 0.0003 -0.0343 -0.0062 -0.0144 -0.0224 -0.0205 -0.0202 + 24 C1 3d0 -0.0001 0.0004 -0.0005 0.0090 0.0133 -0.0133 -0.0135 -0.0118 0.0017 0.2828 + 25 C1 4d0 -0.0001 0.0005 -0.0008 0.0019 0.0242 -0.0200 -0.0003 0.0162 -0.0249 0.1157 + 26 C1 3d2+ 0.0001 0.0006 -0.0001 0.0092 0.0157 0.0004 -0.0048 -0.0035 0.0084 0.1610 + 27 C1 4d2+ 0.0000 0.0002 -0.0003 0.0374 0.0135 -0.0261 -0.0034 0.0158 -0.0110 -0.0637 + 28 C2 1s 0.0001 -0.0151 1.0001 -0.0152 0.0285 -0.0095 0.0036 0.0007 0.0001 -0.1258 + 29 C2 2s 0.0004 -0.0011 0.0055 0.2223 -0.6975 0.3929 0.0153 -0.0573 -0.0611 -0.6342 + 30 C2 3s 0.0003 -0.0002 0.0027 -0.0007 -0.0060 0.0166 0.0016 -0.0072 -0.0047 -0.4767 + 31 C2 4s 0.0001 -0.0001 0.0022 -0.0018 0.0094 -0.0012 -0.0010 -0.0018 -0.0005 -0.0598 + 32 C2 2py 0.0003 -0.0019 0.0009 -0.0439 0.0475 -0.0757 -0.1928 0.1564 0.6831 -0.3797 + 33 C2 3py 0.0005 -0.0023 0.0019 -0.0075 -0.0837 0.0804 0.0813 -0.0149 -0.0877 -0.4578 + 34 C2 4py 0.0002 -0.0006 0.0003 -0.0055 0.0017 0.0040 -0.0067 0.0073 0.0188 -0.1370 + 35 C2 2pz 0.0001 0.0010 -0.0008 -0.0606 0.0415 0.2405 -0.0365 0.4294 -0.1029 0.1640 + 36 C2 3pz 0.0001 -0.0001 -0.0008 0.0312 -0.0382 -0.0659 0.0228 -0.1143 0.0565 0.2331 + 37 C2 4pz 0.0000 -0.0003 0.0000 -0.0060 0.0026 0.0113 -0.0007 0.0140 0.0123 -0.1343 + 38 C2 3d1- -0.0001 0.0013 -0.0005 0.0099 0.0020 -0.0061 0.0032 -0.0223 -0.0127 0.2168 + 39 C2 4d1- -0.0001 0.0008 -0.0004 0.0039 0.0032 -0.0134 -0.0097 -0.0345 -0.0176 0.1457 + 40 C2 3d0 0.0000 0.0001 -0.0004 0.0047 -0.0165 -0.0061 0.0005 -0.0108 0.0110 -0.0115 + 41 C2 4d0 0.0000 0.0004 -0.0003 -0.0093 -0.0067 0.0113 0.0033 -0.0107 -0.0393 -0.0116 + 42 C2 3d2+ 0.0001 -0.0005 -0.0005 -0.0053 -0.0117 -0.0056 -0.0045 -0.0058 0.0040 -0.0632 + 43 C2 4d2+ 0.0001 -0.0003 0.0000 0.0035 -0.0425 0.0186 0.0034 -0.0085 -0.0272 -0.0443 + 44 H0 1s -0.0037 0.0052 -0.0022 -0.0150 0.1807 0.3137 -0.1713 -0.3024 0.0552 0.9427 + 45 H0 2s -0.0014 0.0048 -0.0029 -0.0921 -0.0179 -0.0422 -0.0138 -0.0010 -0.0293 1.1614 + 46 H0 3s 0.0003 0.0005 -0.0007 0.0246 0.0111 0.0146 -0.0040 -0.0129 -0.0110 0.2584 + 47 H0 2pz -0.0006 0.0009 -0.0002 -0.0099 0.0129 0.0156 -0.0070 -0.0125 0.0096 -0.0010 + 48 H0 3pz -0.0002 0.0006 -0.0002 -0.0181 -0.0104 -0.0160 0.0067 0.0076 0.0017 -0.0090 + 49 H1 1s 0.0000 -0.0010 0.0005 0.0069 0.0476 -0.1001 -0.3758 0.1038 -0.2632 -0.1853 + 50 H1 2s 0.0001 -0.0002 0.0003 -0.0207 0.0319 0.0337 0.0637 0.0125 0.0592 -0.5317 + 51 H1 3s 0.0000 -0.0002 0.0000 0.0134 -0.0084 -0.0101 -0.0145 -0.0058 0.0120 -0.1870 + 52 H1 2py 0.0001 0.0002 -0.0002 0.0211 -0.0099 -0.0068 0.0179 -0.0119 0.0125 -0.0530 + 53 H1 3py 0.0001 -0.0001 -0.0001 0.0204 -0.0037 -0.0132 -0.0120 -0.0003 -0.0065 -0.0323 + 54 H1 2pz -0.0001 -0.0001 0.0002 -0.0093 0.0128 0.0019 -0.0085 0.0021 -0.0003 0.1060 + 55 H1 3pz -0.0001 0.0000 0.0001 -0.0067 0.0130 0.0047 0.0077 0.0057 0.0001 0.0531 + 56 H2 1s 0.0003 -0.0021 0.0008 -0.0066 -0.0584 0.1895 -0.1277 0.3946 0.2453 -0.2291 + 57 H2 2s 0.0003 -0.0012 0.0001 -0.0096 0.0494 -0.0333 0.0033 -0.0040 -0.0396 -0.0505 + 58 H2 3s 0.0000 0.0001 0.0002 0.0077 -0.0176 0.0133 -0.0051 0.0086 -0.0046 0.0452 + 59 H2 2py 0.0000 0.0001 -0.0003 0.0060 -0.0103 -0.0044 0.0064 -0.0101 -0.0006 -0.0050 + 60 H2 3py 0.0000 0.0000 0.0000 0.0043 -0.0148 0.0114 0.0018 0.0088 -0.0023 -0.0210 + 61 H2 2pz -0.0001 0.0001 0.0000 0.0075 -0.0063 -0.0061 0.0085 -0.0076 -0.0096 0.0096 + 62 H2 3pz -0.0001 -0.0001 0.0002 0.0064 -0.0124 0.0051 -0.0033 0.0090 0.0118 -0.0064 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. 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-0.9305 0.9562 + 12 C1 1s -0.1520 0.4610 0.3372 -0.0041 -0.0372 -0.3483 -0.3475 0.3279 0.4122 0.7560 + 13 C1 2s -0.0673 1.5977 3.9582 0.5396 1.0243 -2.4238 -2.1409 2.6193 3.0077 3.5448 + 14 C1 3s 0.9591 -1.5767 4.8589 1.3610 2.2443 -1.7507 -1.3466 2.2477 2.1683 0.8334 + 15 C1 4s 0.4115 -1.6753 2.0164 0.7966 1.0671 -0.4032 -0.3588 0.5238 0.4870 -0.2393 + 16 C1 2py -0.1161 -0.5631 -4.2432 1.4710 -7.8221 3.3421 -4.2262 -4.6685 -4.7369 3.4541 + 17 C1 3py -1.7631 0.0169 -6.7845 0.0057 -7.6143 3.6446 -5.3788 -5.5954 -3.8268 4.0896 + 18 C1 4py -1.1312 0.1541 -2.2192 -1.0078 -0.2169 0.5279 -1.1934 -1.2737 0.3642 0.8398 + 19 C1 2pz -1.7565 2.7144 2.0363 -3.3019 4.2555 -0.4743 -0.7154 -0.1981 3.6280 -1.8723 + 20 C1 3pz -1.0970 -0.8411 0.8325 -1.2285 1.8787 -0.6370 0.3016 0.9626 0.6578 0.4145 + 21 C1 4pz 0.2376 -2.3143 -0.7223 1.3685 -1.2933 -0.1356 0.6984 0.9264 -1.9308 1.4681 + 22 C1 3d1- 0.7517 -0.5923 -0.7221 -0.8415 -0.7055 0.2818 -1.0834 -0.8393 0.1915 0.2725 + 23 C1 4d1- 0.4207 0.1612 -0.2669 -0.8827 -0.2392 0.4450 -1.2129 -1.0947 0.1845 -0.0992 + 24 C1 3d0 0.4775 -0.1043 -1.7274 0.1005 -1.3871 0.4480 -0.3660 -1.5696 -1.1172 0.8525 + 25 C1 4d0 0.5260 -1.0361 -1.7226 0.3113 -1.0297 0.1542 -0.1384 -1.4787 -1.0908 0.3391 + 26 C1 3d2+ -0.2360 -0.9575 -2.2340 -0.0330 -0.3818 -0.0286 0.2133 -0.5292 -0.8110 2.3015 + 27 C1 4d2+ -0.3796 -0.6958 -2.0635 -0.0350 -0.0709 -0.3219 -0.0044 -0.5569 -0.3703 2.3200 + 28 C2 1s -0.3874 -0.7499 -0.1848 0.1743 -0.1262 -0.0916 -0.0069 0.4436 -0.2377 0.0797 + 29 C2 2s -4.5557 -3.6927 -2.8450 1.0375 -0.7429 -0.2605 0.0844 1.5347 -1.8685 0.3269 + 30 C2 3s -5.5504 -0.1313 -3.4148 0.4095 -0.3132 0.1176 0.3400 -0.5892 -1.1984 -0.1728 + 31 C2 4s -2.2295 1.1586 -1.0249 0.0550 0.0144 0.0676 0.3653 -0.7551 -0.0708 -0.2455 + 32 C2 2py 2.4532 -0.8445 5.4762 1.7049 3.2720 -2.9595 3.2432 4.5132 0.8335 -1.3777 + 33 C2 3py 4.5545 0.2925 7.0624 1.4779 4.1734 -3.4262 4.0818 4.7327 1.8569 -1.5828 + 34 C2 4py 1.7157 0.8929 1.4822 -0.0905 0.9389 -0.5729 0.9707 0.3535 0.8581 -0.1716 + 35 C2 2pz 1.1085 2.7856 5.4339 -0.0788 2.6281 -0.3708 0.4689 3.0480 2.9822 -0.2753 + 36 C2 3pz 3.6490 0.3434 5.1286 1.0531 2.3892 -0.8349 2.0626 3.1555 1.3454 0.2072 + 37 C2 4pz 1.8103 -1.4157 -0.0211 0.6710 0.1802 -0.3890 1.3614 0.0423 -0.9117 0.3489 + 38 C2 3d1- -1.6148 0.2851 -0.1423 0.5183 -0.5515 0.8530 -1.5593 -0.4030 -1.2439 0.5708 + 39 C2 4d1- -0.7929 -0.3805 -0.1725 0.7507 -0.5587 0.8013 -1.2667 -0.2649 -1.5095 0.4411 + 40 C2 3d0 -0.1108 -1.0803 0.3987 0.4931 -0.3445 0.1983 -0.7105 0.1056 -0.1898 0.7036 + 41 C2 4d0 -0.0070 0.1286 0.5759 0.0332 -0.1475 -0.0099 -1.0110 -0.1832 0.0369 0.6607 + 42 C2 3d2+ 1.5809 0.2523 1.5389 -0.4928 -0.0388 0.0494 -0.9862 0.3487 0.6957 -0.3051 + 43 C2 4d2+ 0.8149 0.1731 1.0654 -0.4619 0.0397 -0.0269 -1.0540 0.2632 0.3759 -0.3167 + 44 H0 1s 3.4957 -1.5927 -1.9977 -2.4964 0.2457 2.0426 1.5380 -4.1359 -2.2459 1.3941 + 45 H0 2s 4.8008 -1.1545 -1.6388 0.0831 -3.4714 1.5393 0.4369 -2.4089 -2.7654 3.1867 + 46 H0 3s 1.2543 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No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 1s 0.0358 -0.0822 0.6868 0.1746 -0.1640 -0.3467 -0.0749 -0.3819 0.0213 -0.1886 + 2 N 2s -0.7879 0.3881 3.8371 1.8332 -1.0967 -1.8417 -1.5616 -2.4543 0.1209 -1.9395 + 3 N 3s -2.2785 1.9542 1.4666 2.6183 -1.0462 -0.6388 -3.1950 -1.4344 0.2426 -2.4928 + 4 N 4s -1.1485 1.1063 -0.4576 1.0735 -0.3356 0.2876 -1.5491 -0.0555 0.2360 -0.8963 + 5 N 2pz -2.5767 2.7932 -1.5720 4.2509 1.6225 -6.7103 -7.6212 5.0521 2.1904 -2.0558 + 6 N 3pz -4.1664 0.4811 -0.8213 6.9022 1.9719 -8.9176 -6.6145 2.4288 2.0897 -3.0576 + 7 N 4pz -0.9833 -1.6230 0.5230 1.6906 0.1835 -1.3612 0.8909 -1.7743 -0.1324 -0.5793 + 8 N 3d0 -0.7837 -0.1775 -0.4357 0.2734 1.1467 -0.1156 2.3899 -2.9827 -0.6711 -0.5250 + 9 N 4d0 -0.9475 0.3336 -0.8360 0.1596 1.2568 -0.1967 2.1919 -2.5564 -0.6685 -0.4771 + 10 N 3d2+ -0.2545 -0.7707 -0.8596 -0.0551 0.3616 -0.4910 1.0928 -0.6145 0.1263 -0.0390 + 11 N 4d2+ -0.3230 -0.8520 -0.8788 -0.1633 0.4195 -0.6354 1.1088 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0.7681 2.4839 1.5412 0.3824 -0.0735 -0.4965 0.3089 -1.7978 -1.7181 -0.5371 + 24 C1 3d0 0.4548 -0.1011 -1.4510 0.2716 0.3246 -1.5579 0.5297 -0.3748 -0.6145 1.6988 + 25 C1 4d0 0.2511 -0.2515 -1.2178 0.2744 0.3987 -1.0748 -0.0054 -0.1760 -0.5813 1.3334 + 26 C1 3d2+ 0.7309 0.1625 -1.0464 0.1115 0.3233 -0.5059 0.8385 0.5323 -0.6588 1.1317 + 27 C1 4d2+ 0.5484 -0.0802 -0.7475 0.1996 0.4813 -0.1950 0.6263 0.6401 -0.3594 1.0036 + 28 C2 1s -0.6845 0.0129 -0.0203 -0.1997 0.1935 0.3222 0.2084 -0.1907 0.3454 0.0458 + 29 C2 2s -1.9974 0.3929 0.5794 -1.2317 1.6792 1.5204 2.0951 -0.0745 2.7560 1.0547 + 30 C2 3s 1.2109 0.6985 1.3010 -0.5929 1.9788 0.3670 2.5858 0.9797 2.4651 1.5466 + 31 C2 4s 0.9279 0.3227 0.5634 -0.0004 0.8172 -0.0835 1.0594 0.4401 0.8541 0.6381 + 32 C2 2py -5.6602 -4.2615 -2.2364 -0.8285 4.1812 4.0103 2.0197 1.3072 1.8996 0.8785 + 33 C2 3py -6.1599 -3.2114 -0.9090 -0.4846 6.8143 3.7661 3.0932 0.1691 1.2933 1.5980 + 34 C2 4py -0.8037 0.5061 0.7715 0.2932 2.0714 0.1729 0.9303 -0.6161 -0.2155 0.6106 + 35 C2 2pz -3.8790 -2.3085 -1.5625 1.2048 -1.6076 2.2893 -1.5331 2.3326 3.0029 0.9939 + 36 C2 3pz -4.4578 -2.2081 -1.6974 1.9823 1.8460 1.9037 -1.7565 1.7514 2.4328 -0.3983 + 37 C2 4pz -0.7718 -0.2184 -0.3414 0.4872 2.1552 -0.1286 -0.3044 -0.1128 -0.0527 -0.7815 + 38 C2 3d1- 1.3184 1.8763 2.1793 0.3231 -1.5939 -1.0319 -2.1444 0.9970 1.1560 1.8335 + 39 C2 4d1- 1.1948 1.6309 2.0297 0.4146 -0.6827 -0.9621 -2.0170 0.7067 0.8447 1.4526 + 40 C2 3d0 1.2994 1.1791 1.0452 -0.6865 0.2161 -0.2437 -0.5576 -0.9965 -0.2597 1.2583 + 41 C2 4d0 1.4120 1.0165 1.0824 -0.4665 0.2254 -0.2764 -0.1527 -0.9436 -0.2070 1.1464 + 42 C2 3d2+ -1.0114 1.4239 1.3980 -0.3912 0.4819 -0.5232 0.1316 -2.6450 -0.9740 0.8818 + 43 C2 4d2+ -1.0245 1.1885 1.1894 -0.4615 0.1118 -0.4207 0.1530 -2.2495 -0.7523 0.9472 + 44 H0 1s -1.8286 1.0450 -4.4484 5.2333 -0.7619 -6.0748 -15.1177 13.6047 5.9126 -3.3515 + 45 H0 2s -2.0017 -1.4157 -2.7146 5.5859 -0.1222 -5.2743 -8.3324 5.1176 3.1226 -3.4698 + 46 H0 3s -0.1672 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No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 1s 0.5312 -0.4468 0.1858 -0.2247 -1.0510 0.4488 0.3860 0.8234 0.5075 0.0719 + 2 N 2s 3.1433 -3.5141 1.1937 -1.7588 -6.6683 3.3109 3.5700 6.3035 3.6901 0.2771 + 3 N 3s 1.5803 -3.4604 0.6372 -1.7978 -4.7096 3.4792 4.3380 6.5989 3.3070 -0.2073 + 4 N 4s -0.1219 -0.9525 -0.0688 -0.5392 -0.7583 1.2443 1.4556 2.1584 0.8517 -0.2600 + 5 N 2pz -4.7092 -1.0238 0.6676 0.0040 -4.9787 -5.1724 -4.9949 8.0678 -0.5759 -3.5820 + 6 N 3pz -3.4422 -2.1348 0.8350 -0.3288 -6.7890 -6.1684 -6.7548 9.5732 1.2788 -3.7707 + 7 N 4pz 0.9977 -0.6728 0.0887 -0.1842 -1.0340 -0.4857 -1.0304 0.7424 1.2531 -0.0193 + 8 N 3d0 2.3383 -0.5625 0.4991 -0.6991 -0.8196 -0.0589 -0.9897 -1.4656 2.5195 1.1252 + 9 N 4d0 2.2080 -0.4133 0.5551 -0.5578 -0.5245 -0.0930 -0.9231 -1.6530 2.4058 1.1302 + 10 N 3d2+ 0.4606 0.2569 -0.0471 -0.0915 -0.2884 0.0059 -1.6252 -0.2141 0.5372 0.0851 + 11 N 4d2+ 0.4292 0.2534 0.0341 0.0038 -0.2652 0.0074 -1.7537 -0.1806 0.4886 0.0316 + 12 C1 1s 0.2343 0.3049 -0.2734 -0.0371 -0.0677 1.3004 -0.6012 -0.9418 1.3936 0.5066 + 13 C1 2s 1.3694 2.8216 -1.5090 -0.5266 -0.0153 8.0401 -3.9000 -5.5702 8.5039 3.4712 + 14 C1 3s 0.7507 2.5843 -0.8263 -0.9164 0.0342 4.6335 -2.3454 -3.1971 5.3604 2.6466 + 15 C1 4s 0.2136 0.7512 -0.1712 -0.4165 -0.1240 0.7834 -0.3685 -0.6424 1.2665 0.7612 + 16 C1 2py -2.0471 -1.1336 -1.5000 -6.7663 -8.8861 1.7904 -6.9384 4.7940 5.6699 -1.6451 + 17 C1 3py -2.6613 -1.0411 -4.4236 -6.9639 -8.7054 -0.3873 -5.8407 5.1845 4.1198 -1.3469 + 18 C1 4py -0.5599 0.0609 -2.1062 -0.5838 -0.4160 -1.2995 0.2890 0.6547 -0.6723 0.0663 + 19 C1 2pz -3.1146 2.5147 -6.2006 -2.9689 -4.2712 0.7153 3.4317 8.3004 -3.5440 0.8839 + 20 C1 3pz -1.8817 3.3911 -5.2875 -4.0748 -4.0996 2.6029 1.7623 8.1588 -1.9357 1.0795 + 21 C1 4pz 0.6353 0.7366 0.0966 -1.0101 -0.2933 1.3276 -0.8635 0.5359 0.8827 0.1889 + 22 C1 3d1- 0.9451 -0.9550 -2.8422 -3.4496 -0.5972 -2.4983 0.7871 -1.3074 1.3970 2.0219 + 23 C1 4d1- 0.8667 -0.6948 -2.2518 -2.6475 -0.3799 -1.8612 0.6918 -1.0639 1.0622 1.6490 + 24 C1 3d0 0.2253 1.1047 -0.5155 -0.2494 -3.8714 -2.5068 -4.7224 2.2920 0.3656 0.3615 + 25 C1 4d0 0.2936 0.9996 -0.2293 -0.1509 -3.1367 -2.0061 -3.7867 1.9734 0.2300 0.3511 + 26 C1 3d2+ -0.1909 -0.1525 -1.0567 -0.2452 -2.9672 -3.5737 -0.3911 1.0368 -0.2700 0.5488 + 27 C1 4d2+ -0.1675 0.2285 -0.8151 0.0700 -2.1025 -2.5852 -0.4389 0.7251 -0.2464 0.4637 + 28 C2 1s 0.4525 0.0093 0.1458 0.1921 0.0478 0.9977 0.4047 -1.8057 1.0817 0.5632 + 29 C2 2s 2.3865 -0.4728 0.7786 2.0007 -0.2155 5.0815 2.3085 -11.1592 5.7312 2.9580 + 30 C2 3s 0.8924 -0.8619 0.4378 2.3800 -0.2805 2.0780 1.1751 -6.9402 2.5112 1.2191 + 31 C2 4s 0.0680 -0.3520 0.1200 0.8835 0.0308 0.2105 0.1331 -1.5190 0.2885 0.0841 + 32 C2 2py 1.2118 -0.5525 2.9377 5.7582 4.1910 4.9993 0.2845 -3.1073 0.3661 -0.9679 + 33 C2 3py 0.1413 -0.3232 3.3967 5.5683 5.8117 5.0318 -1.4430 -2.0747 -0.2373 -1.7355 + 34 C2 4py -0.6232 0.0596 0.4501 0.2668 1.3983 0.3705 -1.2080 0.4786 -0.3764 -0.6447 + 35 C2 2pz -0.4689 0.6174 -2.8117 1.5745 -4.9988 2.0665 6.3563 1.1720 1.9148 3.2884 + 36 C2 3pz -1.2815 -0.1461 -1.3735 0.8897 -2.6405 1.1005 7.9884 1.6720 1.5532 2.9999 + 37 C2 4pz -0.5843 -0.4890 0.7636 -0.3881 1.1516 -0.6120 1.6348 0.4576 -0.2158 0.0440 + 38 C2 3d1- -0.2300 -0.9562 -3.3422 -1.2894 -5.6051 -0.2183 0.7625 0.5261 1.3080 1.4885 + 39 C2 4d1- -0.4995 -0.9095 -2.7988 -1.1377 -4.5666 -0.1887 0.9093 0.7342 0.9912 1.2435 + 40 C2 3d0 -0.2639 2.6800 -0.1374 -3.2236 -2.5154 1.2024 -2.9583 0.7505 1.0048 0.8082 + 41 C2 4d0 -0.4473 2.5028 -0.1327 -2.6498 -2.0225 1.0095 -2.6295 0.8531 0.6328 0.6105 + 42 C2 3d2+ -0.7127 1.7273 0.0858 -2.4399 0.5872 1.1913 -2.2205 0.6706 0.5634 0.3754 + 43 C2 4d2+ -0.5910 1.5582 -0.0223 -2.1440 0.3756 1.1036 -1.8886 0.4449 0.5257 0.4127 + 44 H0 1s -13.0685 1.1901 -2.6423 -0.3556 -5.3386 -5.0615 -5.2727 16.2388 -5.8339 -9.3642 + 45 H0 2s -6.2679 0.2630 -3.1426 -3.0347 -7.0437 -2.8581 -5.3091 13.4382 -0.3559 -6.6072 + 46 H0 3s 1.8483 -0.1973 -0.7437 -1.5559 -1.5799 0.6141 -0.7098 0.8233 1.9847 0.1554 + 47 H0 2pz -2.6675 0.2813 -0.1945 0.1685 -0.3307 -0.7702 -0.3593 2.1676 -1.1958 -1.4826 + 48 H0 3pz -1.1053 -0.2518 -0.0131 -0.1083 -0.8805 -0.3127 -0.2869 1.5400 -0.1843 -0.8606 + 49 H1 1s 1.1163 1.2036 -5.1015 2.0541 1.0228 -9.9557 11.4302 0.7786 -9.2306 6.7535 + 50 H1 2s 1.2413 1.3737 -0.5428 2.2364 2.1339 -3.3169 9.3738 -0.3288 -6.4227 6.5113 + 51 H1 3s 0.1885 0.0303 1.9056 0.1980 0.6462 2.4377 0.3259 -0.5658 0.5062 0.8497 + 52 H1 2py 0.0998 0.1466 1.7484 -0.0412 -1.1506 0.9052 -2.6193 -0.4306 2.1119 -0.5933 + 53 H1 3py -0.5447 -0.3518 0.9904 -0.4907 -1.3774 -0.3990 -1.6960 -0.1534 1.4835 -0.4572 + 54 H1 2pz -0.1630 0.7532 1.2134 1.9778 -0.7625 -1.3745 -0.6312 0.6425 -1.3310 -0.1243 + 55 H1 3pz -0.0762 0.8276 1.4036 1.8725 -0.5192 -0.6228 -0.4732 0.5527 -1.0280 -0.0911 + 56 H2 1s -1.3741 -1.6620 4.8855 -2.5908 11.4728 -5.0188 -7.0050 -0.2735 -5.8257 -6.9022 + 57 H2 2s 0.4555 -1.3467 2.7888 -0.4830 5.5771 -3.2056 -6.7284 -3.1591 -3.6120 -5.5649 + 58 H2 3s 0.8901 0.0093 -0.5121 1.0343 -1.8633 0.3932 -0.6890 -1.7308 0.4992 -0.1830 + 59 H2 2py 0.0358 2.7888 0.7753 -0.8800 -0.9271 1.2260 -0.3851 -0.0471 0.9296 0.9702 + 60 H2 3py -0.5778 2.7022 1.1739 -0.4363 -0.1077 0.7672 -0.0144 0.2431 0.4720 0.6338 + 61 H2 2pz 1.2664 -1.1025 -0.8252 2.5777 -0.2459 0.7444 1.1290 -1.0220 0.8833 0.5971 + 62 H2 3pz 0.3788 -1.1007 -0.6839 2.4591 0.5516 0.4475 0.7543 -0.2527 0.4730 0.3316 + + Orbital 61 62 + Energy 0.0000 0.0000 + Occ. No. 0.0000 0.0000 + + 1 N 1s -2.8483 -1.3724 + 2 N 2s -20.7921 -10.5612 + 3 N 3s -20.1312 -10.8076 + 4 N 4s -5.9778 -3.2486 + 5 N 2pz -2.7791 -4.7407 + 6 N 3pz -2.9288 -4.1476 + 7 N 4pz -0.0175 0.6062 + 8 N 3d0 1.5191 1.6051 + 9 N 4d0 1.7061 1.5413 + 10 N 3d2+ 0.9897 1.3415 + 11 N 4d2+ 0.9364 1.3946 + 12 C1 1s 1.5352 6.5769 + 13 C1 2s 9.8025 41.9203 + 14 C1 3s 6.4647 27.3077 + 15 C1 4s 1.5250 6.1214 + 16 C1 2py -1.5896 -5.7140 + 17 C1 3py -1.1787 -4.2539 + 18 C1 4py 0.1211 0.5500 + 19 C1 2pz -10.3430 5.8469 + 20 C1 3pz -9.5507 5.5708 + 21 C1 4pz -0.2542 0.2079 + 22 C1 3d1- 3.5301 -0.2855 + 23 C1 4d1- 2.7473 -0.2527 + 24 C1 3d0 -0.2133 3.5369 + 25 C1 4d0 -0.3117 2.5434 + 26 C1 3d2+ -0.3766 0.5661 + 27 C1 4d2+ -0.0687 1.1254 + 28 C2 1s 2.2805 -4.8251 + 29 C2 2s 13.8553 -30.6455 + 30 C2 3s 8.4348 -19.8546 + 31 C2 4s 1.8101 -4.3769 + 32 C2 2py 1.2015 -5.5289 + 33 C2 3py 0.6606 -5.0375 + 34 C2 4py -0.2786 -0.0224 + 35 C2 2pz -2.7682 8.8007 + 36 C2 3pz -3.3656 7.4303 + 37 C2 4pz -0.6781 -0.3969 + 38 C2 3d1- -0.1161 0.8828 + 39 C2 4d1- -0.3921 0.5796 + 40 C2 3d0 0.8131 -3.1566 + 41 C2 4d0 0.4821 -2.1849 + 42 C2 3d2+ 0.8185 -0.8890 + 43 C2 4d2+ 0.8747 -1.0091 + 44 H0 1s -3.0947 -5.3630 + 45 H0 2s -1.9813 -1.6350 + 46 H0 3s 0.0450 1.1218 + 47 H0 2pz -0.0890 -0.8027 + 48 H0 3pz -0.1861 -0.1107 + 49 H1 1s -3.6081 -0.2691 + 50 H1 2s -3.6685 1.2603 + 51 H1 3s -0.4305 1.0514 + 52 H1 2py 1.0770 1.5545 + 53 H1 3py 0.8011 0.9722 + 54 H1 2pz -0.9036 0.1532 + 55 H1 3pz -0.8818 0.2422 + 56 H2 1s -0.1311 1.2696 + 57 H2 2s 2.1884 -1.1114 + 58 H2 3s 1.3130 -1.3218 + 59 H2 2py 0.6668 -1.0278 + 60 H2 3py 0.2469 -0.7391 + 61 H2 2pz 0.7717 0.0647 + 62 H2 3pz 0.2768 0.4356 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2560 -11.2126 -0.9764 -0.7681 -0.5852 -0.5482 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2py 0.0044 -0.0008 0.2055 0.3225 0.4542 -0.1397 -0.9120 0.7946 -1.1475 0.4084 + 2 N 3py 0.0073 -0.0011 -0.1285 -0.0822 -0.0460 0.0519 -0.4115 0.6830 -1.4294 0.3048 + 3 N 4py 0.0013 -0.0003 -0.0146 -0.0081 -0.0082 0.0071 -0.7280 0.2446 -0.2328 -0.4828 + 4 N 3d1- 0.0003 -0.0001 0.0123 -0.0003 0.0151 0.0176 0.0110 0.1693 -0.1370 0.3504 + 5 N 4d1- 0.0006 -0.0002 -0.0132 -0.0162 -0.0158 0.0127 0.1376 0.0775 -0.1368 0.5153 + 6 C1 1s -1.0010 -0.0153 -0.0200 -0.0011 0.0009 0.0016 -0.0050 -0.0980 -0.0466 -0.2525 + 7 C1 2s -0.0098 -0.0006 0.7724 0.1984 -0.0567 0.2471 0.4267 -0.4223 -0.3052 -1.0758 + 8 C1 3s -0.0058 -0.0010 0.0219 0.0135 -0.0053 0.0324 0.0182 -0.3823 0.1320 -0.3027 + 9 C1 4s -0.0029 -0.0003 -0.0055 0.0004 0.0001 0.0064 0.2478 0.0538 -0.0090 0.5354 + 10 C1 2py 0.0052 -0.0015 0.0123 -0.0036 -0.5757 -0.0892 -1.2199 -0.3928 -1.2650 0.9171 + 11 C1 3py 0.0053 -0.0009 0.0504 0.0469 0.0627 0.0319 -0.7646 -0.5770 -1.7312 1.1307 + 12 C1 4py 0.0011 0.0002 0.0062 0.0120 -0.0259 -0.0113 -0.4904 -0.2826 -0.4043 0.7783 + 13 C1 2pz 0.0071 -0.0001 -0.0101 -0.3221 0.0062 0.4151 -1.0348 1.1340 -3.0288 1.2265 + 14 C1 3pz 0.0073 -0.0011 -0.0631 0.1122 0.0283 -0.0821 -1.0036 0.6106 -2.4586 0.5529 + 15 C1 4pz 0.0015 -0.0002 -0.0150 -0.0174 0.0000 0.0081 -0.3646 0.4727 -0.5181 -0.3864 + 16 C1 3d1- -0.0009 -0.0006 -0.0039 0.0148 0.0006 -0.0263 -0.1526 -0.4263 0.2299 0.5481 + 17 C1 4d1- -0.0009 -0.0004 -0.0015 -0.0117 -0.0546 0.0072 -0.1684 -0.1499 -0.0245 -0.1484 + 18 C1 3d0 0.0008 0.0002 0.0164 0.0114 -0.0002 -0.0103 -0.2774 -0.0187 -0.5181 0.7074 + 19 C1 4d0 0.0008 -0.0001 -0.0118 0.0230 -0.0217 -0.0253 -0.1209 -0.0206 -0.3997 0.0248 + 20 C1 3d2+ 0.0006 0.0002 0.0091 -0.0043 0.0038 -0.0075 -0.1922 0.0282 -0.4217 0.9040 + 21 C1 4d2+ 0.0003 0.0000 0.0291 0.0180 -0.0042 -0.0138 0.0401 0.0474 -0.3947 -0.0454 + 22 C2 1s -0.0151 1.0008 -0.0110 0.0101 0.0023 -0.0018 0.0923 -0.0012 -0.0120 -0.0856 + 23 C2 2s -0.0008 0.0082 0.4050 -0.5957 0.1903 -0.0558 0.3763 -0.4853 -0.1439 -0.5033 + 24 C2 3s 0.0001 0.0055 0.0219 -0.0438 0.0276 -0.0053 0.2846 0.2244 0.0963 -0.2411 + 25 C2 4s 0.0001 0.0030 0.0006 -0.0032 0.0044 0.0014 -0.0336 -0.2591 -0.0108 0.1147 + 26 C2 2py -0.0032 -0.0002 0.0548 -0.2121 0.0503 -0.0888 0.9258 0.6433 3.8096 -2.4314 + 27 C2 3py -0.0038 -0.0012 -0.0791 0.0360 0.0447 -0.0200 1.2488 0.2042 2.7668 -2.0365 + 28 C2 4py -0.0008 -0.0003 0.0085 -0.0093 0.0137 -0.0140 0.3796 0.3906 0.7920 -0.0806 + 29 C2 2pz 0.0024 0.0020 -0.0734 -0.0502 0.0133 -0.5966 0.1224 2.0132 -2.3495 0.2072 + 30 C2 3pz 0.0008 0.0020 0.0601 -0.0236 0.0291 -0.0073 -0.0199 1.6518 -1.9273 0.2106 + 31 C2 4pz -0.0005 0.0002 -0.0128 -0.0046 0.0038 -0.0396 0.1747 0.6057 -0.5446 0.2341 + 32 C2 3d1- 0.0006 -0.0011 0.0222 0.0140 0.0169 0.0120 -0.1782 -0.7035 -0.1817 0.2106 + 33 C2 4d1- 0.0002 -0.0011 0.0289 0.0199 -0.0007 0.0679 -0.0963 -0.3578 0.0587 0.5172 + 34 C2 3d0 0.0004 -0.0001 -0.0437 -0.0105 -0.0047 0.0000 -0.3419 -0.0961 0.5575 -0.7030 + 35 C2 4d0 0.0006 -0.0005 -0.0640 0.0169 -0.0229 -0.0162 -0.2154 0.0642 0.1629 -0.3553 + 36 C2 3d2+ -0.0001 -0.0003 -0.0152 0.0106 -0.0105 0.0095 -0.1676 -0.1070 0.3429 -0.0190 + 37 C2 4d2+ 0.0000 -0.0003 -0.0124 0.0004 -0.0143 -0.0030 -0.1256 -0.1876 0.0654 -0.0521 + 38 H0 2py -0.0002 0.0000 0.0097 -0.0040 0.0084 0.0047 0.0980 0.0315 0.0534 0.2221 + 39 H0 3py -0.0002 0.0000 0.0023 -0.0096 -0.0022 0.0073 0.1063 0.0137 0.0487 0.1796 + 40 H1 1s -0.0019 0.0015 0.1407 0.1396 -0.4437 -0.1950 0.3768 0.4656 -0.7250 1.4274 + 41 H1 2s -0.0020 0.0013 -0.0457 -0.0231 0.0690 -0.0377 0.6524 0.7591 -0.4627 -0.1039 + 42 H1 3s -0.0008 0.0001 0.0209 0.0033 -0.0012 -0.0058 0.1928 0.2003 0.0304 -0.6201 + 43 H1 2py 0.0000 -0.0002 0.0032 -0.0076 0.0125 0.0100 -0.0236 0.0280 0.0588 -0.5624 + 44 H1 3py -0.0002 -0.0002 0.0182 0.0082 -0.0120 -0.0037 -0.0062 -0.0064 0.0154 -0.2554 + 45 H1 2pz -0.0001 0.0004 0.0056 0.0040 -0.0009 -0.0002 0.0246 0.0463 -0.0403 0.2783 + 46 H1 3pz 0.0001 0.0002 -0.0038 0.0052 0.0135 -0.0032 0.0465 0.0236 -0.0057 0.1123 + 47 H2 1s -0.0018 -0.0004 0.0785 -0.2433 0.0257 -0.4156 -0.1998 -1.1597 -0.4643 1.7067 + 48 H2 2s -0.0008 -0.0008 -0.0044 0.0553 -0.0651 0.0917 -0.5056 -1.5918 -0.4831 1.0884 + 49 H2 3s 0.0003 0.0002 0.0153 -0.0180 -0.0101 0.0110 -0.1674 -0.3596 -0.0799 -0.0845 + 50 H2 2py 0.0006 0.0002 -0.0106 0.0015 -0.0054 0.0071 -0.1590 0.1116 -0.0017 -0.2969 + 51 H2 3py 0.0004 0.0003 -0.0057 -0.0086 -0.0013 -0.0140 -0.0977 0.0867 -0.0318 -0.1657 + 52 H2 2pz 0.0001 0.0002 0.0110 0.0030 0.0024 0.0109 0.0983 0.0156 0.0430 -0.2754 + 53 H2 3pz -0.0001 0.0003 0.0165 -0.0161 0.0052 -0.0085 0.0927 0.0285 0.0489 -0.1346 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2py -0.2253 1.3628 0.2583 1.2506 -0.5396 -0.7363 1.0731 -0.9673 -0.6284 -1.3172 + 2 N 3py -0.3372 1.3624 0.7146 1.0541 0.3579 -0.9232 0.7430 -0.5256 -0.1241 -1.1871 + 3 N 4py 0.1166 -0.6353 0.2273 -0.9085 0.7024 -0.0535 -0.0931 0.4190 0.3879 0.0412 + 4 N 3d1- -0.5611 0.8280 -0.7200 0.9431 -1.0573 0.0025 0.4852 -0.5454 -0.6053 -0.5733 + 5 N 4d1- 0.4838 0.8702 -0.1947 0.8598 -0.7669 -0.4611 -0.5693 -0.1904 -0.4832 -0.2646 + 6 C1 1s -0.0023 -0.2221 0.1100 -0.1046 0.1344 0.2865 -0.2910 0.1332 0.1363 -0.1967 + 7 C1 2s -0.2355 -0.7735 0.5306 -0.8113 0.2809 1.8647 -1.8810 0.7059 0.8915 -1.0290 + 8 C1 3s -0.2401 -0.2130 -0.0308 -0.4185 -0.2843 1.3230 -1.0539 -0.0482 0.5967 -0.2842 + 9 C1 4s 0.2815 -0.3532 -0.8099 -0.7161 -0.7887 -0.0198 -0.2910 -0.4523 0.0788 -0.0023 + 10 C1 2py -0.5753 4.7143 -1.3790 0.4413 -2.0516 -0.1303 -1.4850 -0.0521 -5.7761 -1.4112 + 11 C1 3py -1.1621 4.8727 -0.2263 0.4741 -0.7238 -0.4269 -2.1444 1.8496 -5.7318 -1.5474 + 12 C1 4py -1.1218 1.5933 0.9177 -0.1135 0.2432 -0.4271 -0.7248 1.3710 -0.6567 -0.3332 + 13 C1 2pz -0.7181 1.1067 0.6231 1.9567 0.4780 -0.3916 1.3470 -0.6474 1.0591 -2.5227 + 14 C1 3pz -0.4675 0.1969 0.5166 0.3255 0.8599 -0.1926 0.6739 -0.4245 1.0365 -1.4185 + 15 C1 4pz 0.2736 -0.3998 -0.4698 0.0641 0.0337 -0.3005 -0.0639 -0.2231 0.0261 0.3567 + 16 C1 3d1- -0.1039 0.0299 -0.9104 -0.5168 0.8037 -0.1386 -0.8144 0.4257 -0.2903 0.9024 + 17 C1 4d1- 0.2519 0.3787 -0.4092 -0.3807 -0.0735 -0.1738 -0.1524 0.3433 -1.4360 -0.3903 + 18 C1 3d0 0.4154 0.5112 -0.3952 0.5901 -0.5528 0.5603 0.1252 -0.3012 -0.2916 -0.9186 + 19 C1 4d0 0.0147 0.3877 -0.3650 0.1840 -0.2657 -0.6922 -0.2723 0.2235 -0.6247 -0.1688 + 20 C1 3d2+ 0.1650 0.1032 -0.1113 0.1033 0.3727 0.1786 1.0598 -0.1533 0.0517 -0.1519 + 21 C1 4d2+ -0.1412 0.2318 0.0788 0.2213 -0.1345 0.3424 -0.4247 -0.2236 -0.1763 -0.0149 + 22 C2 1s -0.0187 0.0575 -0.1399 -0.1023 0.1349 0.1482 -0.1771 0.1503 0.2591 -0.0915 + 23 C2 2s -0.2345 0.1624 -0.1999 -0.4714 0.4722 1.0535 -0.9238 1.0180 1.2300 -0.6041 + 24 C2 3s -0.1611 0.2009 0.0793 0.2842 -0.0293 0.5112 -0.1870 0.9410 0.0141 -0.3054 + 25 C2 4s -0.1838 -0.5911 0.2597 0.8022 -0.7648 -0.5555 0.2684 0.5771 -0.1134 -0.0168 + 26 C2 2py 0.9882 -2.5168 1.0496 -0.3133 -1.5381 -1.4726 2.1664 -0.4649 4.3358 3.5821 + 27 C2 3py 1.0958 -2.8945 1.3564 -0.9344 -0.5082 -0.0960 1.6637 -1.8107 5.4616 2.1032 + 28 C2 4py 0.1102 -0.5259 0.6624 -0.4042 0.1201 0.4951 -0.0274 -1.1788 1.3168 -0.4559 + 29 C2 2pz -1.1030 -0.0147 4.1719 1.7180 -1.2348 0.7620 1.9549 -0.5461 6.3945 -1.0785 + 30 C2 3pz -1.3084 -0.1580 4.5644 -0.0938 -0.6608 1.6626 1.2723 -1.9111 7.1425 -0.0950 + 31 C2 4pz -0.5425 -0.1747 1.6948 -1.3908 0.1897 1.1369 -0.3333 -1.0509 1.4304 0.3966 + 32 C2 3d1- 0.2530 1.6245 -1.0996 -0.0464 0.2643 -0.0488 -0.1924 -0.2301 -0.4374 -0.5313 + 33 C2 4d1- -0.0952 0.7305 -0.7057 0.1251 0.3696 0.2537 -0.5615 0.5893 -2.2375 -0.0042 + 34 C2 3d0 0.5255 -0.0826 -0.3491 -1.1193 -0.7408 -0.2945 0.3150 0.4482 0.2225 1.2516 + 35 C2 4d0 0.2213 -0.5280 -0.2497 -0.5941 -0.1284 -0.6432 -0.1925 -0.1804 -0.1245 -0.6195 + 36 C2 3d2+ 0.0135 0.1051 -0.2549 -0.1498 -0.2531 -0.4924 0.0372 -0.3460 -1.1626 0.9181 + 37 C2 4d2+ 0.0504 0.2356 -0.3806 -0.1851 -0.0562 -0.2129 -0.2140 0.8284 -0.4108 -0.3677 + 38 H0 2py 0.0849 0.2676 -0.1784 0.3719 -0.4284 0.0420 -0.2310 -0.1133 -0.1129 -0.0288 + 39 H0 3py 0.1388 0.1730 -0.0559 0.2790 -0.2633 0.0485 -0.1649 -0.1019 -0.0278 -0.0048 + 40 H1 1s 0.1646 -3.4169 0.3699 0.2583 2.2994 0.7209 2.5604 -0.6627 5.0047 1.2697 + 41 H1 2s 0.8522 -3.6752 -0.1035 0.2261 0.8497 1.0282 2.0268 -1.7949 4.2508 1.1915 + 42 H1 3s 0.4193 -0.7246 -0.2457 0.1465 -0.3181 0.3129 0.1927 -0.7050 0.3925 0.2328 + 43 H1 2py 0.3009 0.1932 -0.2331 0.0625 -0.4976 0.0948 -0.2665 -0.2908 -0.7337 -0.1571 + 44 H1 3py 0.1921 0.0378 -0.2077 0.1309 -0.1371 0.0621 -0.1052 -0.1617 -0.3769 -0.0481 + 45 H1 2pz 0.0123 -0.1755 0.1564 0.1414 0.0239 0.0891 0.3144 0.0648 0.4647 0.0414 + 46 H1 3pz -0.0610 -0.0839 0.0889 0.0890 -0.0459 0.0063 0.1033 0.0307 0.2872 0.0467 + 47 H2 1s -0.3440 0.2935 -2.5647 0.0030 1.5209 0.2458 -2.1750 0.9220 -8.1954 -0.5695 + 48 H2 2s 0.1359 1.2347 -3.4861 0.8824 0.7395 -0.7051 -1.3999 2.3927 -7.4260 -0.5558 + 49 H2 3s 0.2260 0.5438 -0.9610 0.4753 -0.1087 -0.4366 0.0825 0.8969 -0.9714 -0.0577 + 50 H2 2py 0.1009 0.0998 0.0280 0.0473 -0.3805 -0.2650 0.3035 0.3097 0.6785 0.0331 + 51 H2 3py 0.0234 -0.0186 -0.0043 0.0037 -0.1563 -0.1745 0.1193 0.1832 0.3508 -0.0541 + 52 H2 2pz 0.1156 0.1719 -0.0395 0.4463 -0.1388 -0.2369 0.3592 0.2180 0.8948 0.0722 + 53 H2 3pz 0.0584 0.0497 -0.0424 0.3163 -0.0116 -0.0947 0.2118 0.0819 0.4126 0.1071 + + Orbital 21 22 23 24 25 26 27 28 29 30 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2py -3.0236 0.2777 -1.5383 2.1462 1.0078 1.6140 -2.4550 -0.4428 0.2096 -0.6747 + 2 N 3py -0.0207 2.3027 -1.3594 3.7347 -1.3224 1.9864 -0.3855 -0.1268 0.2231 -0.2761 + 3 N 4py 2.3397 1.5240 0.2594 0.9510 -1.7830 0.1776 1.6271 0.2194 0.0536 0.3418 + 4 N 3d1- 0.0161 0.0334 0.8643 0.1236 1.6564 -0.6150 -1.8841 -0.4170 1.4429 1.6834 + 5 N 4d1- 1.2232 0.5271 0.9029 0.4712 1.6895 -0.6577 -1.9205 -0.4358 1.5266 1.6776 + 6 C1 1s 0.2095 0.0843 0.2919 -0.4170 -0.1917 0.2488 0.0543 0.0320 0.1465 0.2655 + 7 C1 2s 1.8060 -1.8492 3.7913 -3.3744 -0.5554 -0.9281 -0.1554 -0.0860 1.2969 2.0675 + 8 C1 3s 0.5416 -4.8459 4.8819 -2.0823 0.5227 -4.3617 -1.1404 -0.6215 1.2883 1.7627 + 9 C1 4s -0.5497 -2.7079 1.9619 -0.0378 0.4627 -2.6016 -0.6876 -0.4318 0.5197 0.4134 + 10 C1 2py -2.7808 9.3589 -6.4048 4.3902 1.4996 1.8776 -5.6553 -13.2498 3.9211 1.9876 + 11 C1 3py 1.3926 9.4289 -9.2779 7.1764 1.8009 3.0343 -2.3765 -13.0875 4.8242 0.8997 + 12 C1 4py 2.8033 0.6291 -2.4087 2.3609 0.4654 0.7643 1.8180 -0.9430 1.1676 -0.6442 + 13 C1 2pz 0.6039 -0.7984 -4.3869 3.0080 2.6367 2.4899 0.9416 -0.3068 1.3064 -0.3392 + 14 C1 3pz 1.7816 1.9720 -2.8547 5.2160 -0.8836 -0.5872 1.8145 -0.5026 0.5364 0.9263 + 15 C1 4pz 1.0944 1.9756 0.8890 1.8161 -2.1077 -1.8984 0.6338 -0.0925 -0.3968 1.0188 + 16 C1 3d1- 1.3338 0.7610 0.0477 0.7922 -0.7534 -0.2587 0.2868 -2.3925 -0.2517 0.2290 + 17 C1 4d1- -0.0671 0.8608 -0.0569 -0.2469 0.2510 0.0420 -0.4441 -2.1112 -0.0372 0.1889 + 18 C1 3d0 1.2158 0.9669 -0.7808 0.1376 1.5300 -0.3648 0.0113 -1.8937 0.5335 0.3383 + 19 C1 4d0 0.2515 1.2540 -0.3793 1.0173 0.4912 -0.9465 -0.1368 -1.6884 0.1172 -0.0035 + 20 C1 3d2+ -0.7170 0.6871 -1.6488 2.0115 0.4242 -0.0846 -1.0505 -0.0608 0.3568 0.8845 + 21 C1 4d2+ -0.1253 1.3124 -1.1319 1.2245 -0.0815 -0.3678 -0.6918 -0.0233 0.2796 0.8553 + 22 C2 1s -0.0802 -0.0739 0.3189 -0.0361 -0.1825 0.2458 0.2174 -0.1805 -0.0757 -0.1160 + 23 C2 2s 0.7208 -0.9640 0.4397 -2.3997 0.1147 0.9201 3.2284 -0.9132 -0.8258 -1.5923 + 24 C2 3s 2.4423 -0.5747 -3.2914 -4.9494 1.9752 -0.4394 4.5557 0.1433 -0.8972 -2.2535 + 25 C2 4s 1.4380 0.1250 -2.6672 -2.6371 1.1609 -0.6425 1.9174 0.4836 -0.2470 -1.0642 + 26 C2 2py -3.7158 0.4886 6.0057 -1.2719 0.7214 -0.8921 2.3277 14.0387 -2.6517 -1.7775 + 27 C2 3py -4.6538 -3.8872 9.0363 -4.6763 -1.4076 2.1222 -1.2341 13.7587 -1.5426 -2.3854 + 28 C2 4py -0.8627 -3.0134 2.6927 -2.5968 -1.4417 2.0876 -2.2769 0.9252 0.6879 -0.6792 + 29 C2 2pz -1.2806 2.5785 1.6561 9.6103 0.2325 4.7301 -2.4072 14.8858 7.3879 0.0199 + 30 C2 3pz -2.5569 2.1819 1.2885 12.9863 -5.4124 1.3418 -5.6829 14.8477 7.9989 0.5374 + 31 C2 4pz -1.0533 -0.1746 -0.3711 3.0408 -3.9334 -2.1412 -2.5081 1.1983 1.0141 0.2481 + 32 C2 3d1- 0.4896 0.0624 -1.6182 -0.6242 1.9142 0.2794 0.2553 -4.9005 -0.6352 0.9297 + 33 C2 4d1- 0.5556 -0.3177 -1.4522 -0.4791 0.7222 -0.2257 -0.1724 -4.2619 -0.6152 0.9017 + 34 C2 3d0 0.5245 0.8032 1.3304 -1.3614 -0.1021 -0.8220 1.7755 -0.2125 -0.0454 -0.5817 + 35 C2 4d0 0.7553 0.0244 1.1640 -2.1921 -0.2485 0.5279 1.0815 -0.2605 0.3126 -0.7348 + 36 C2 3d2+ 0.4432 1.1852 -0.7490 -0.1622 0.2767 -0.2263 0.7281 -1.8781 -0.2388 -0.1832 + 37 C2 4d2+ 0.1102 0.0516 0.6502 -0.2654 0.1293 0.5052 0.4061 -1.8862 -0.0727 -0.3213 + 38 H0 2py 0.7117 -0.0580 0.4220 -0.0718 0.7714 -0.2146 -0.3697 0.3508 1.5058 2.1940 + 39 H0 3py 0.5059 -0.0418 0.3749 -0.0616 0.7051 -0.2395 -0.8290 0.2441 0.5323 0.7518 + 40 H1 1s 1.1672 -7.7002 0.0962 3.1472 -0.5458 -2.7335 3.3187 8.5389 -2.3024 -0.5885 + 41 H1 2s -2.0803 -4.0342 2.9514 0.0014 -2.1842 -4.2037 0.6216 7.8851 -2.3456 0.6392 + 42 H1 3s -1.4023 0.2662 1.2856 -0.6911 -0.5688 -1.2030 -0.9854 1.1608 -0.7508 0.7290 + 43 H1 2py -0.9145 1.9681 0.5288 -0.7314 -0.1501 -0.3205 -1.3444 -0.7686 -0.1487 0.8519 + 44 H1 3py -0.3872 0.8803 0.1965 -0.2323 0.0317 -0.1469 -0.6778 -0.2047 -0.5700 0.6389 + 45 H1 2pz 0.4752 -0.8613 -0.0502 0.4068 0.1563 -0.3737 0.2735 0.7982 0.0358 0.2637 + 46 H1 3pz 0.1830 -0.4211 0.0195 0.1796 -0.0148 -0.3004 0.3540 0.3506 0.0852 -0.1729 + 47 H2 1s 2.5870 -1.6705 -7.2941 -4.6740 -1.4952 -3.4958 -1.0450 -14.2473 -2.9969 1.0842 + 48 H2 2s 2.6467 1.3008 -5.9965 -3.3121 4.3570 -2.2308 3.1783 -13.1505 -3.3156 1.2184 + 49 H2 3s 0.5491 1.1478 -0.8078 -0.2240 2.3762 -0.0112 1.6745 -1.6437 -0.7764 0.3770 + 50 H2 2py 0.1454 0.8043 1.0039 0.5113 0.6891 0.7712 0.9340 0.9951 0.5714 -0.0940 + 51 H2 3py 0.1823 0.3986 0.5535 0.1768 0.1539 0.5333 0.5716 0.3101 0.2293 -0.1079 + 52 H2 2pz -0.5768 0.7188 0.7384 0.9677 1.3751 0.2970 0.7025 1.5984 -0.4639 -0.2281 + 53 H2 3pz -0.3376 0.2830 0.2559 0.5070 0.6010 0.0593 0.2201 0.7391 -0.5366 0.1246 + + Orbital 31 32 33 34 35 36 37 38 39 40 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2py 1.6100 -2.3450 1.2840 0.4804 0.6858 6.1308 0.2029 0.3241 4.6202 2.4811 + 2 N 3py 0.4791 -4.9244 0.5080 -0.2236 2.4462 8.4869 0.2520 1.2918 6.7367 2.3601 + 3 N 4py -0.9214 -1.7721 -0.6601 -0.5743 1.2086 1.4004 0.0691 0.6635 1.2702 -0.1828 + 4 N 3d1- 1.6856 0.7591 0.6534 1.2461 1.1127 0.0481 0.5356 -1.5586 -2.1596 1.4144 + 5 N 4d1- 1.7149 0.7356 0.6442 1.1577 1.2112 0.0837 0.2895 -1.6701 -2.3163 1.4763 + 6 C1 1s 0.0309 0.0558 -0.1045 -0.5220 -0.2698 -0.1222 -0.2121 0.1171 -0.0734 -0.1382 + 7 C1 2s 0.3930 0.5777 -0.2010 0.2867 -1.6694 -0.0541 -1.3176 -0.3915 -1.0881 -0.1897 + 8 C1 3s 0.9040 0.3852 0.5375 4.3402 -1.3021 1.1700 -0.8809 -1.4858 -1.4019 0.6471 + 9 C1 4s 0.5475 -0.0491 0.2770 2.1651 -0.4381 0.7524 -0.1909 -0.6643 -0.4764 0.3494 + 10 C1 2py 3.8163 -1.3004 2.0469 -8.0827 0.5008 9.6850 7.6589 -3.8692 -8.6294 -3.7702 + 11 C1 3py 2.2712 -3.1429 1.5595 -8.1726 -0.4204 10.4531 2.7987 -2.9452 -6.1338 -6.8936 + 12 C1 4py -0.7457 -1.3090 -0.2983 -0.6169 -0.4294 1.1780 -2.6611 0.2976 0.9452 -2.3612 + 13 C1 2pz 2.8537 -6.7751 2.6776 2.2736 -1.2116 14.1694 -3.4928 -1.3381 13.5309 7.0932 + 14 C1 3pz 2.3827 -9.7152 2.8224 2.0473 0.0757 15.0101 -0.3256 -1.1232 13.5633 8.2658 + 15 C1 4pz -0.0388 -2.5633 0.4636 0.2342 0.9022 1.5890 1.8815 -0.0519 0.9538 1.3475 + 16 C1 3d1- -0.4455 0.0568 -2.0805 -2.3555 1.7259 1.4213 1.0874 0.0953 -1.6807 -1.1962 + 17 C1 4d1- -0.1906 0.2765 -1.9732 -2.0471 1.7462 0.7494 1.0343 -0.1553 -1.4858 -0.6948 + 18 C1 3d0 0.6294 -1.9808 0.2979 -0.3690 1.5307 2.8151 1.2643 -0.9643 0.6132 -0.1429 + 19 C1 4d0 0.8215 -1.9954 0.5502 -0.3468 1.5664 2.5510 1.4650 -0.6409 0.6263 0.1090 + 20 C1 3d2+ 1.4842 -1.3724 -0.0529 -1.3872 -1.0197 1.8960 0.3677 0.2724 1.2832 0.8734 + 21 C1 4d2+ 1.3178 -1.1947 -0.2246 -1.5928 -0.7831 1.4094 0.6826 0.3685 1.2479 0.9561 + 22 C2 1s -0.0386 -0.1743 0.6894 -0.3252 -0.0835 0.0055 0.1618 0.1941 -0.0915 -0.0462 + 23 C2 2s -1.4163 -1.3792 3.7442 -1.1405 -2.0313 0.5325 1.2983 1.9625 0.0334 0.3230 + 24 C2 3s -2.3009 -1.2553 1.5378 0.1000 -3.1817 0.5388 0.6599 2.4437 0.7425 0.9067 + 25 C2 4s -0.9213 -0.4588 0.0799 0.1686 -1.2802 0.0116 -0.0808 1.0021 0.3815 0.4145 + 26 C2 2py -1.4599 7.5661 -4.3811 1.5545 4.5856 -21.5696 -7.8870 2.4151 -3.1068 -3.5738 + 27 C2 3py -0.9571 9.6377 -3.0896 1.0291 4.6133 -19.0962 -5.2745 4.3828 -5.9566 -2.1758 + 28 C2 4py 0.1959 2.0525 0.6765 -0.3096 0.6068 0.1887 1.2083 1.4558 -2.1709 0.6406 + 29 C2 2pz 6.5866 -5.0905 3.8984 -2.5667 5.3337 4.8162 -16.1394 6.7885 13.0811 7.6022 + 30 C2 3pz 8.1008 -7.1049 4.9959 -2.2906 3.2538 6.7325 -12.5974 9.7968 9.8345 10.1397 + 31 C2 4pz 1.5622 -1.8733 1.1371 0.0494 -1.0535 1.5715 1.2173 2.4814 -1.2376 2.2498 + 32 C2 3d1- -1.1783 1.2366 -0.6942 0.9611 -3.5763 0.1931 3.0588 -2.3221 -3.0149 -1.5367 + 33 C2 4d1- -1.1917 1.0532 -0.3427 1.0829 -3.1666 0.3114 2.7289 -1.3825 -2.7593 -0.9174 + 34 C2 3d0 -1.6258 0.3296 -2.1766 -1.6472 1.7281 1.4955 1.1927 0.1231 0.0751 -0.8167 + 35 C2 4d0 -1.2391 0.4124 -2.1339 -1.5969 1.3357 1.2801 0.8929 0.5277 -0.2411 -0.7643 + 36 C2 3d2+ -1.0119 0.3458 0.3138 -1.3002 1.4645 -0.3451 0.0259 -0.5450 -1.2107 -1.7149 + 37 C2 4d2+ -0.7784 0.1686 0.9756 -1.1821 1.4692 -0.2563 0.1768 -0.5533 -1.2502 -1.6017 + 38 H0 2py 1.1953 1.0502 0.4438 0.9086 0.2641 -1.0309 -0.3382 -1.6616 -2.5104 1.9386 + 39 H0 3py 0.6003 0.7857 0.2421 0.3208 -0.2487 -0.6741 -0.7964 -1.4316 -1.8636 1.9437 + 40 H1 1s -0.0709 -3.8088 1.0632 7.8565 -3.8522 -0.0425 -6.7936 2.7528 13.9758 8.8121 + 41 H1 2s 1.2554 -2.7739 1.9360 6.5284 -2.2829 -1.1336 -1.7924 1.8256 10.2194 10.6620 + 42 H1 3s 0.8955 -0.1755 0.3235 -0.1767 0.5474 -0.0577 1.7339 -0.1707 -0.6204 1.7169 + 43 H1 2py 0.3817 -0.2784 -0.9969 -2.8072 1.7236 -0.4765 3.6114 -0.0694 -1.5447 0.7131 + 44 H1 3py 0.5524 -0.1748 -0.5007 -1.4976 0.8603 0.2881 1.6145 0.0705 -0.7505 0.1961 + 45 H1 2pz -1.1798 -1.2229 0.9150 1.7374 -1.0144 -0.8092 -1.0932 0.2603 0.8058 -0.6745 + 46 H1 3pz -0.2005 -0.2444 0.7511 1.0667 -0.4983 -0.3651 -0.2265 0.3425 0.4885 -0.2535 + 47 H2 1s -2.5870 -0.5442 -0.6064 1.1781 -7.7101 6.4801 12.3728 -5.1123 -5.4681 -2.3759 + 48 H2 2s -3.4778 -0.2219 -1.9906 0.7252 -5.7361 3.7127 7.9182 -7.7216 -1.8348 -4.6179 + 49 H2 3s -0.5334 0.0350 -0.7248 -0.1511 0.7481 -0.7840 -1.3013 -1.4692 1.1653 -1.3362 + 50 H2 2py -0.5106 0.1608 0.8247 -1.6602 3.0087 0.7726 -2.2733 -0.7834 2.3747 -0.9174 + 51 H2 3py 0.0304 -0.3882 0.3498 -0.9403 1.7565 0.4346 -1.2772 0.0794 0.9494 -0.6736 + 52 H2 2pz 1.1880 -0.5214 0.3602 0.4800 2.0801 -3.1026 -2.5121 -1.7946 1.6740 -1.0884 + 53 H2 3pz 0.5787 -0.0055 0.3701 0.2949 1.1754 -1.5381 -1.4390 -0.6290 0.9632 -0.2001 + + Orbital 41 42 43 44 45 46 47 48 49 50 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2py 0.1164 -2.2121 -1.6795 -0.9579 0.1359 -0.0664 5.8530 -5.2913 -3.6807 5.1930 + 2 N 3py 0.5897 -2.4334 -1.6360 -2.8078 -0.0124 1.2547 6.6861 -7.1997 -4.8657 7.0865 + 3 N 4py 0.3084 -0.0462 0.0549 -1.2114 -0.1168 0.9143 0.3943 -1.1210 -0.6560 1.1153 + 4 N 3d1- -1.3321 -0.3062 0.5395 1.2402 0.2833 -0.7788 0.0470 -1.0170 -0.3946 0.2311 + 5 N 4d1- -1.2607 -0.2882 0.5955 1.1821 0.2520 -0.7201 -0.0529 -0.9098 -0.3486 0.2303 + 6 C1 1s -0.1233 0.0859 0.0861 0.0660 0.1226 0.0759 -0.1786 0.0566 0.1044 -0.5445 + 7 C1 2s -2.3148 1.0716 0.2232 0.1716 1.1867 1.3092 -0.4622 -0.9094 0.0409 -3.2579 + 8 C1 3s -3.2189 1.1843 -0.0002 -0.1077 1.4154 1.6950 0.0847 -2.1477 -0.2130 -1.9013 + 9 C1 4s -1.2163 0.4140 -0.0347 -0.1245 0.5653 0.5917 0.0347 -0.9601 0.0366 -0.3655 + 10 C1 2py -3.1314 -0.3471 0.4942 3.9767 -0.6173 3.2124 -2.9697 -6.9244 8.0683 2.0529 + 11 C1 3py -2.3458 -0.1924 1.1267 2.6498 0.5663 2.5420 -4.5807 -3.9869 9.3981 1.3930 + 12 C1 4py 0.1861 0.1615 0.3572 -0.6245 0.6804 -0.2211 -1.1905 1.5149 1.3966 -0.2818 + 13 C1 2pz -0.0708 -6.1702 -4.3473 -2.3783 2.3628 -1.8941 9.9049 -2.7768 -0.4595 4.5117 + 14 C1 3pz 0.2462 -5.7221 -5.2269 -2.6335 0.2242 0.8506 10.3665 -2.4984 0.4520 4.5852 + 15 C1 4pz 0.2316 -0.2257 -0.8713 -0.2440 -1.3301 1.6209 1.1027 -0.0208 0.6176 0.4335 + 16 C1 3d1- -0.4932 -0.4621 3.9810 -4.4887 2.0903 2.1494 -7.2066 -3.0130 2.8961 -1.0846 + 17 C1 4d1- -0.7741 -0.4940 3.2812 -3.7467 1.8039 1.6049 -5.8132 -2.5264 1.9090 -0.9443 + 18 C1 3d0 -1.5566 -0.2749 0.3680 4.3594 1.8542 -3.1972 -0.3107 1.1456 2.7838 -1.2368 + 19 C1 4d0 -1.2429 -0.1128 0.2344 3.7323 1.4104 -2.5159 -0.3248 1.1179 2.2092 -1.1230 + 20 C1 3d2+ 0.4562 -1.1536 0.4936 2.1206 1.6827 -2.8782 -0.6075 1.0757 3.1619 -0.6371 + 21 C1 4d2+ 0.4987 -0.8522 0.1512 1.7084 1.2383 -2.2749 -0.3136 1.1432 2.4175 -0.6236 + 22 C2 1s -0.0226 -0.0004 -0.1796 0.3609 -0.3273 -0.0244 0.1179 0.5443 -0.0373 -0.4063 + 23 C2 2s -0.9829 0.4095 -2.4178 3.3215 -2.2902 0.0906 1.7188 3.7721 -0.3986 -2.9683 + 24 C2 3s -1.6814 0.7812 -2.7882 3.0649 -1.6479 0.4016 1.8456 3.2923 -1.1998 -2.4478 + 25 C2 4s -0.7451 0.3745 -0.9297 0.8459 -0.3903 0.2167 0.4565 1.0853 -0.7989 -0.7357 + 26 C2 2py 1.2929 6.1518 0.7490 -0.5865 -3.5731 2.4559 7.8540 8.3846 -2.6533 4.0103 + 27 C2 3py 0.7263 4.3893 1.3828 2.3901 -5.3096 -1.2018 7.4437 9.2300 -2.6254 3.7964 + 28 C2 4py -0.3556 -0.7074 0.4004 1.9860 -1.4882 -2.2522 0.3457 1.1121 -0.0671 0.1707 + 29 C2 2pz -3.3722 -4.1825 -4.6948 -0.5873 3.7641 0.9203 4.9547 11.9840 -9.2427 -0.7561 + 30 C2 3pz -3.3323 -4.6276 -3.8123 -1.1977 2.2974 2.2662 1.3420 11.0055 -9.9591 -1.3025 + 31 C2 4pz -0.2744 -0.5522 0.1990 -0.3968 -0.6775 0.9326 -2.0775 0.1023 -1.0590 -0.4493 + 32 C2 3d1- 1.1612 0.8416 0.6077 -0.6313 2.6842 -1.1554 2.0243 -7.7022 6.9418 2.5375 + 33 C2 4d1- 1.0606 0.6581 0.5643 -0.5803 1.9598 -0.8834 1.7697 -6.0433 5.2246 2.2469 + 34 C2 3d0 -1.6329 1.1201 -1.8553 -0.9181 0.8750 6.0449 0.1939 -0.8006 3.4862 0.2576 + 35 C2 4d0 -1.3703 0.6278 -1.6287 -0.5621 0.6670 4.7810 0.2012 -0.2204 2.7031 0.1814 + 36 C2 3d2+ -0.2134 0.6836 0.4611 -1.7670 0.6425 3.2690 -2.8828 -1.0115 -0.5636 -0.0559 + 37 C2 4d2+ -0.0912 0.4252 0.2118 -1.2260 0.4601 2.5528 -2.3597 -0.9440 -0.2923 -0.0384 + 38 H0 2py -0.0554 -0.0744 0.1781 0.0565 -0.3967 0.1543 -0.3792 0.2052 0.1305 -0.2349 + 39 H0 3py 0.5511 -0.0103 -0.1517 -0.3014 -0.4209 0.3300 -0.1296 0.3085 0.1052 -0.0965 + 40 H1 1s 3.6761 -4.3481 -0.1331 -6.5666 6.9297 -6.2809 -1.0254 4.6760 -2.3402 -3.6580 + 41 H1 2s 2.0877 -3.3712 -2.2031 -3.8634 3.1595 -2.3842 1.0543 3.5923 -5.2074 -4.0913 + 42 H1 3s -0.6551 0.0877 -1.0764 0.8121 -1.3316 1.5395 0.8587 0.0286 -1.7413 -0.8296 + 43 H1 2py -0.1461 0.3480 0.1820 3.0086 -0.5707 0.2301 -0.1940 -0.2292 1.3795 -0.1099 + 44 H1 3py 0.3948 0.1091 0.8777 2.5916 0.2093 0.1018 -0.8972 -0.2782 1.8363 -0.0025 + 45 H1 2pz 0.9140 1.3043 -1.2496 2.8149 0.9236 -2.2689 1.3705 1.9873 -0.2246 -0.5519 + 46 H1 3pz 1.2382 1.7006 -1.4430 2.2896 0.8174 -1.6948 1.2791 1.2724 -0.5927 -0.3731 + 47 H2 1s 2.6252 -1.3668 3.9192 -1.3058 -2.2614 -2.9045 -16.3658 -9.5089 -2.7341 -7.5938 + 48 H2 2s 2.1189 0.4120 2.5054 -2.1683 2.2875 -0.7978 -11.2142 -10.4226 1.3317 -7.0804 + 49 H2 3s -0.2125 0.8302 -0.2121 -0.5942 2.3386 0.8583 0.8761 -1.4547 1.7518 -0.7967 + 50 H2 2py -0.5267 -0.4432 -1.7315 -0.3826 1.3884 3.0817 0.4718 1.9049 -0.7404 0.0702 + 51 H2 3py 0.0251 -1.0395 -1.4581 -0.1835 1.0848 2.5318 -0.0065 1.9707 -1.3110 0.1153 + 52 H2 2pz 0.4176 0.7740 1.0723 0.1159 -0.0797 -1.5180 2.2454 2.1244 -0.9220 0.8051 + 53 H2 3pz 0.1214 0.6008 1.6725 0.2339 -0.4665 -1.3290 1.3777 2.5215 -1.6552 0.5860 + + Orbital 51 52 53 + Energy 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 + + 1 N 2py -4.8941 9.0031 -2.9262 + 2 N 3py -6.3205 11.5318 -3.2015 + 3 N 4py -0.8247 1.3133 -0.0212 + 4 N 3d1- -0.6424 2.2720 -0.8496 + 5 N 4d1- -0.6025 2.3316 -0.8080 + 6 C1 1s -0.1056 -6.0694 6.6102 + 7 C1 2s -0.8486 -36.4138 42.5832 + 8 C1 3s -0.6275 -21.4050 28.1551 + 9 C1 4s -0.1150 -4.2203 6.3285 + 10 C1 2py -1.1878 4.9550 -7.2947 + 11 C1 3py 0.5503 3.9871 -5.1458 + 12 C1 4py 1.0553 -0.1537 0.9585 + 13 C1 2pz -1.8317 3.7995 9.4316 + 14 C1 3pz -1.4053 4.7601 6.5130 + 15 C1 4pz 0.1368 1.0272 -1.4002 + 16 C1 3d1- 2.9038 -0.3855 -1.0807 + 17 C1 4d1- 2.2714 -0.2863 -0.5777 + 18 C1 3d0 1.2167 0.1212 2.2073 + 19 C1 4d0 1.0582 0.3307 1.4540 + 20 C1 3d2+ 1.4708 -0.0644 -1.6917 + 21 C1 4d2+ 1.1879 -0.6362 -1.1239 + 22 C2 1s 0.0867 -4.1714 -9.4964 + 23 C2 2s 0.2999 -26.1515 -61.7743 + 24 C2 3s -0.1913 -16.8299 -41.3287 + 25 C2 4s -0.1988 -3.8142 -9.3401 + 26 C2 2py 1.4411 13.4777 7.4744 + 27 C2 3py 0.5757 12.5668 5.1476 + 28 C2 4py -0.4577 0.4179 -1.1647 + 29 C2 2pz -0.6479 -5.4673 11.3396 + 30 C2 3pz -0.9392 -3.9086 7.8321 + 31 C2 4pz -0.2301 0.6352 -1.6260 + 32 C2 3d1- 1.6486 -2.8624 1.2838 + 33 C2 4d1- 1.2508 -2.1306 1.2016 + 34 C2 3d0 2.2508 6.2636 -2.7053 + 35 C2 4d0 1.8147 5.1759 -1.9292 + 36 C2 3d2+ 0.4358 3.4290 3.3807 + 37 C2 4d2+ 0.3595 2.4475 2.2463 + 38 H0 2py 0.1027 0.4360 -0.7169 + 39 H0 3py 0.0661 0.2092 -0.5897 + 40 H1 1s 8.0952 0.1447 -0.5493 + 41 H1 2s 6.0688 -3.3215 0.6707 + 42 H1 3s 0.0369 -2.1472 0.8182 + 43 H1 2py -0.7596 -1.1960 0.0824 + 44 H1 3py -0.3456 -0.4319 -0.0006 + 45 H1 2pz 0.2700 0.1370 0.3609 + 46 H1 3pz 0.0177 -0.0601 0.4674 + 47 H2 1s -6.1210 -0.4824 2.4367 + 48 H2 2s -4.2929 -3.8434 0.5449 + 49 H2 3s 0.1780 -2.0214 -1.0458 + 50 H2 2py 0.7913 1.0448 -0.3450 + 51 H2 3py 0.4540 1.1777 -0.1226 + 52 H2 2pz 0.2602 -1.9077 -0.1086 + 53 H2 3pz 0.0077 -1.1587 0.0556 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -0.5642 -0.3464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2px 0.6191 0.5883 0.4716 -0.5419 -0.3719 0.1112 -0.1892 -0.3577 0.4091 0.6929 + 2 N 3px -0.0103 0.0369 -0.1051 -1.1616 -0.6884 0.1303 -0.2097 -0.2480 -0.0932 0.4322 + 3 N 4px -0.0181 -0.0188 0.4404 0.5017 0.2644 -0.0624 0.0132 0.2039 -0.5546 -0.4580 + 4 N 3d1+ 0.0182 -0.0054 0.0256 -0.6821 0.4683 0.3383 0.0451 -0.5596 0.6046 0.2331 + 5 N 4d1+ 0.0019 -0.0031 -0.0887 -0.3218 -0.5625 -0.3901 -0.0394 -0.5040 -0.0266 0.1261 + 6 C1 2px 0.4022 -0.1131 -0.6517 0.8035 0.3026 0.1917 0.0846 0.5279 -0.3277 -0.0706 + 7 C1 3px -0.0763 -0.0141 0.1071 -0.0378 0.2024 -0.1179 -0.0059 0.1659 0.2412 -0.1109 + 8 C1 4px -0.0075 0.0001 -0.4175 0.2232 -0.0113 0.1126 0.1716 0.0480 0.5521 0.1336 + 9 C1 3d2- -0.0171 -0.0192 0.1586 -0.3875 -0.4223 0.0443 -0.0220 -0.8269 1.0568 0.1324 + 10 C1 4d2- 0.0263 -0.0008 -0.0663 -0.4511 -0.0598 -0.0238 -0.2442 -0.0167 -0.4589 -0.1423 + 11 C1 3d1+ -0.0106 -0.0672 -0.0247 0.0665 0.2004 -0.0093 -0.4071 0.2077 -0.1298 1.1869 + 12 C1 4d1+ -0.0025 0.0009 0.0227 -0.0685 -0.1743 0.4192 0.1890 0.2978 -0.0456 -0.2952 + 13 C2 2px 0.2900 -0.6696 0.3486 -0.0792 -0.1438 -0.1345 0.0631 -0.5418 0.0812 -0.5983 + 14 C2 3px -0.0271 0.0345 -0.0831 -0.0319 0.3505 -0.7193 0.1358 -0.8573 -0.2121 -0.4304 + 15 C2 4px -0.0041 0.0187 0.1887 -0.0725 -0.2275 0.3965 -0.1892 0.3661 -0.1781 0.3543 + 16 C2 3d2- -0.0042 0.0336 -0.0788 0.1374 -0.0158 0.0485 -0.4368 -0.3681 -0.0725 -0.3769 + 17 C2 4d2- 0.0055 -0.0025 0.0215 0.0971 0.0849 -0.3359 0.5436 -0.0028 0.0197 0.1693 + 18 C2 3d1+ -0.0194 0.0106 -0.0836 0.1223 -0.0087 0.2748 0.1451 -0.4695 -0.6918 0.6334 + 19 C2 4d1+ 0.0092 -0.0045 -0.0093 -0.0962 -0.0388 -0.2429 -0.0393 0.2141 0.3077 -0.1420 + 20 H0 2px 0.0241 0.0274 -0.0357 -0.1868 -0.0938 -0.0671 0.0292 -0.2793 0.0348 0.0035 + 21 H0 3px 0.0009 0.0035 -0.0502 -0.0674 -0.1634 -0.0650 0.0180 -0.1723 0.0110 0.0017 + 22 H1 2px 0.0055 -0.0041 -0.0569 0.2361 0.1210 0.0800 0.0263 0.3351 -0.1217 0.1806 + 23 H1 3px -0.0070 -0.0003 -0.0032 0.2539 0.0306 0.1366 0.0747 0.2349 0.0233 0.1197 + 24 H2 2px 0.0042 -0.0296 0.0518 0.0015 -0.0171 0.1231 -0.0476 0.3332 0.1297 0.0609 + 25 H2 3px -0.0045 -0.0047 0.0205 0.0570 -0.0352 0.2168 -0.0923 0.1907 0.0410 0.0845 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2px -0.5992 -0.2593 0.9486 0.3346 -1.1183 0.6265 -1.8279 -0.3025 1.1535 1.0481 + 2 N 3px 0.1545 -0.2005 0.7509 0.5077 -1.2547 0.7643 -1.9494 -0.4170 1.3184 2.0687 + 3 N 4px 0.8183 -0.0624 -0.2377 0.0501 0.0117 -0.0118 0.1060 -0.0385 0.0033 0.7535 + 4 N 3d1+ -0.0695 -1.8303 -0.2882 1.0335 0.2501 0.8239 0.6315 0.2929 0.0854 -0.0662 + 5 N 4d1+ 0.0495 -2.6326 0.1148 1.2683 0.2064 0.9676 0.7439 0.2921 0.0296 0.0073 + 6 C1 2px 1.3362 2.2553 0.2045 -0.7093 1.2356 0.2804 0.2532 1.0029 -1.7078 -0.8271 + 7 C1 3px 0.3371 1.4764 0.0766 -0.4496 1.3098 -0.0017 0.7845 0.6584 -2.2396 -1.6110 + 8 C1 4px -1.1649 -0.6823 -0.1724 0.0055 0.1701 -0.3052 0.4465 -0.2850 -0.5875 -0.7866 + 9 C1 3d2- -0.1569 -0.4674 0.2966 0.4800 -0.5793 1.1985 -1.2348 0.9685 2.1157 -0.1119 + 10 C1 4d2- -0.0638 0.2161 0.3158 0.4956 -0.8664 0.7938 -1.1950 0.6470 1.8273 -0.0508 + 11 C1 3d1+ 0.2728 0.3434 -0.2355 -0.2503 -0.3786 -0.1027 -1.3964 -0.5518 -0.7898 0.5120 + 12 C1 4d1+ 0.1376 0.1805 -0.2991 -0.2762 -0.1619 0.1203 -1.3261 -0.6397 -0.7403 0.5381 + 13 C2 2px -0.8959 -0.2921 0.6048 0.4724 -0.1853 0.5695 2.0489 -0.5792 1.4547 0.4045 + 14 C2 3px -0.3961 -0.1504 0.3485 0.2953 -0.4331 0.2499 0.8704 -0.2972 1.8119 0.5851 + 15 C2 4px 0.6096 -0.0958 -0.2847 -0.2106 -0.2975 -0.2037 -0.9225 0.2149 0.2744 0.1701 + 16 C2 3d2- -0.2341 -0.3259 0.3847 0.3696 0.7574 0.2121 1.8486 -1.1830 -1.0788 0.3689 + 17 C2 4d2- 0.1340 -0.1268 0.4491 0.4284 1.0277 0.1029 1.5551 -1.3516 -1.1442 0.4257 + 18 C2 3d1+ 0.4499 0.0990 0.3919 0.3654 0.3375 0.5314 0.9277 -0.0196 -1.5665 0.3336 + 19 C2 4d1+ 0.0680 0.0434 0.5096 0.5558 0.5479 0.4243 0.7606 0.2565 -1.5648 0.2122 + 20 H0 2px 0.1015 -1.6891 -1.3205 1.1908 0.4895 0.9201 0.6810 0.2833 -0.2420 0.0993 + 21 H0 3px 0.0303 -1.3070 -0.0451 0.3298 0.0703 0.2532 0.1940 0.0444 -0.1823 0.3864 + 22 H1 2px -0.1777 -0.3310 -0.4533 0.3448 -0.6213 -1.3644 0.3919 -1.0135 -1.4293 -0.0634 + 23 H1 3px -0.1025 -0.2938 -0.3297 -0.3935 0.1981 -0.5778 0.1877 -0.5206 -1.2399 -0.6253 + 24 H2 2px 0.0362 -0.0568 -0.4798 -0.1020 0.2911 -1.1809 -1.7895 0.6548 0.9328 -0.4957 + 25 H2 3px -0.0130 -0.0753 -0.4638 -0.4850 -0.4205 -0.4122 -0.8996 0.3168 0.1413 -0.4815 + + Orbital 21 22 23 24 25 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 2px -0.1872 -3.2403 4.8713 0.7843 -1.9219 + 2 N 3px -0.3270 -4.6689 7.7876 1.0440 -2.9960 + 3 N 4px -0.0747 -0.8785 1.9247 0.1292 -0.7027 + 4 N 3d1+ 1.2049 -0.8401 0.4884 0.4609 0.3976 + 5 N 4d1+ 1.5536 -0.9075 0.5480 0.5390 0.4938 + 6 C1 2px -0.9916 5.3851 -6.9175 1.0140 -0.7901 + 7 C1 3px -0.7575 6.4395 -8.3001 1.2685 -0.8393 + 8 C1 4px 0.1349 1.2157 -1.5875 0.2764 -0.1009 + 9 C1 3d2- 1.4084 -3.6721 1.0080 1.2502 -0.0815 + 10 C1 4d2- 1.1124 -3.1667 0.7663 1.1539 -0.1661 + 11 C1 3d1+ -0.0975 1.6703 0.1541 -0.1122 -1.6687 + 12 C1 4d1+ -0.0165 1.6415 0.1794 -0.0820 -1.6887 + 13 C2 2px 0.1744 -2.3361 3.0911 0.0044 3.0218 + 14 C2 3px 0.2608 -3.2986 3.6860 -0.2343 3.3429 + 15 C2 4px 0.1040 -0.9389 0.6786 -0.2026 0.4746 + 16 C2 3d2- -0.4814 1.4794 0.4556 -0.2190 0.8915 + 17 C2 4d2- -0.5342 1.4868 0.4673 -0.2272 0.8970 + 18 C2 3d1+ -0.2849 2.9707 -0.5337 0.2706 -0.3700 + 19 C2 4d1+ -0.1971 2.8049 -0.4646 0.4071 -0.3655 + 20 H0 2px 2.0421 0.0878 -0.8078 0.1767 0.7363 + 21 H0 3px 2.2029 0.3039 -1.0091 -0.0050 0.6050 + 22 H1 2px -0.5422 2.1012 0.8845 -1.3840 -0.3656 + 23 H1 3px -0.1068 1.8073 1.2764 -1.5339 -0.3443 + 24 H2 2px 0.2190 -2.4538 -0.7167 -0.4174 -0.7309 + 25 H2 3px 0.0729 -2.5834 -0.9621 -0.6118 -0.7955 + + Molecular orbitals for symmetry species 4: a2 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -0.2960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 3d2- 0.0493 -0.0537 0.4863 0.0886 0.1292 0.7854 0.0934 0.1169 -0.2608 2.0253 + 2 N 4d2- 0.0172 -0.0545 -0.6656 -0.0491 0.0176 -0.1840 -0.1148 0.2732 -0.1490 2.7237 + 3 C1 2px 0.7638 -0.7984 0.0334 -0.4856 0.0365 -0.6060 -0.0996 -0.4686 0.5968 -1.1476 + 4 C1 3px -0.0072 -0.2548 0.2512 -0.9891 0.2833 -0.3204 -0.5545 -0.1886 -0.4042 0.1540 + 5 C1 4px -0.0160 -0.4137 -0.4686 0.4631 0.0411 0.6089 -0.2850 0.3788 -1.0261 1.0083 + 6 C1 3d2- 0.0011 0.2645 -0.1304 -0.1185 0.6395 0.5377 -0.4447 0.2708 0.0150 0.4845 + 7 C1 4d2- 0.0127 0.0616 0.1613 -0.0028 -0.5482 -0.4599 0.0593 0.3211 0.0281 0.2204 + 8 C1 3d1+ 0.0276 -0.2070 -0.4936 -0.4878 -0.2866 0.3682 0.5574 -0.3142 -0.0371 2.3061 + 9 C1 4d1+ 0.0006 -0.1570 -0.2215 0.0734 0.2117 -0.4416 -0.4975 0.4564 -0.3918 1.5927 + 10 C2 2px 0.4754 1.3761 0.4091 0.0484 0.0993 -0.4458 -0.3597 -0.3010 -0.8741 -1.2932 + 11 C2 3px 0.0050 0.5015 0.6007 -0.4450 0.1548 -0.6766 0.4538 -0.3054 0.5972 -1.6200 + 12 C2 4px -0.0110 0.5944 0.0286 0.3758 -0.0330 -0.1254 0.7866 0.1067 1.6200 -0.3641 + 13 C2 3d2- 0.0389 -0.2329 0.0320 0.1033 0.2766 0.2391 0.9920 0.9627 0.2392 -0.8799 + 14 C2 4d2- 0.0010 -0.0629 -0.0422 0.4294 -0.1411 0.5143 -0.1117 -0.6310 0.0013 -0.7369 + 15 C2 3d1+ -0.0452 -0.4115 -0.0739 -0.2295 0.1534 -0.4907 0.7984 -0.4476 -0.0911 1.1396 + 16 C2 4d1+ 0.0009 -0.1425 -0.0888 -0.6305 -0.3208 0.0262 -0.5285 0.5431 -0.1903 1.0579 + 17 H1 2px 0.0328 -0.1206 -0.1239 0.0881 -0.1016 0.0828 0.1360 -0.0556 -0.2056 0.2330 + 18 H1 3px 0.0044 -0.0615 -0.1102 0.0925 0.0665 0.0990 0.0503 -0.0231 -0.1179 0.2175 + 19 H2 2px 0.0206 0.1551 -0.0141 0.1358 -0.0347 0.0492 -0.1636 -0.0307 0.2589 -0.1089 + 20 H2 3px 0.0033 0.0734 -0.0056 0.1317 0.0517 -0.0061 -0.0089 -0.0037 0.1429 -0.1076 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 3d2- -0.1872 -0.2693 0.0875 -0.7029 1.4624 0.1971 -0.5328 -0.2281 0.1637 -0.0488 + 2 N 4d2- -0.2300 -0.3175 0.1629 -0.8502 1.7667 0.3214 -0.5819 -0.2172 0.1018 0.0207 + 3 C1 2px 0.5145 2.0637 2.1641 0.1352 1.0002 -4.1093 8.5860 -0.4442 -0.8799 -2.3353 + 4 C1 3px 0.5288 1.6033 1.0778 0.6368 2.2038 -5.3184 9.8257 -1.2319 -0.6510 -2.6111 + 5 C1 4px 0.1237 -0.2670 -0.8260 0.3994 0.9521 -1.2938 1.5527 -0.6621 0.1347 -0.4120 + 6 C1 3d2- -0.7406 0.3980 1.9378 -3.2305 -0.3095 1.1299 -3.3093 2.3779 2.2799 -0.7089 + 7 C1 4d2- -1.1276 0.1308 1.7092 -3.1876 -0.4040 1.0023 -2.8629 2.3638 2.0468 -0.6423 + 8 C1 3d1+ -0.1318 -0.0500 0.4065 -1.0600 3.8931 -1.0916 1.6028 -1.8380 -0.3785 -0.5644 + 9 C1 4d1+ 0.1690 0.0363 0.2921 -1.0195 3.5556 -1.0907 1.2786 -1.6534 -0.2007 -0.4560 + 10 C2 2px -0.2061 -1.9495 1.9084 0.5718 -2.1736 6.2351 -13.2975 0.4986 1.7857 -2.8590 + 11 C2 3px -0.0599 -1.9625 1.0379 1.0246 -2.1345 8.0546 -15.5658 -0.0627 1.7856 -3.3758 + 12 C2 4px 0.1743 -0.1623 -0.6664 0.3436 -0.1044 1.9433 -2.6571 -0.4344 0.1091 -0.6254 + 13 C2 3d2- 0.4085 -0.2821 -1.8994 0.9037 -2.5254 -0.8069 3.9436 1.5680 -3.1168 2.0000 + 14 C2 4d2- 0.2709 0.0168 -1.8637 0.6407 -2.2860 -0.7120 3.3813 1.6256 -2.7970 1.9558 + 15 C2 3d1+ -0.9914 0.6320 3.1560 -1.8030 0.4474 -1.4206 4.8026 -0.0694 -3.2897 -1.5891 + 16 C2 4d1+ -1.1092 1.0019 2.7929 -1.7282 0.3087 -1.2720 4.1885 -0.0164 -2.9696 -1.5745 + 17 H1 2px -0.5979 -1.0055 -1.3577 1.7557 1.1694 -0.5480 0.8357 -2.6270 -1.6288 0.7943 + 18 H1 3px 0.4128 -0.2474 -0.8249 1.0179 0.4911 -0.7007 0.2804 -2.8091 -1.6227 0.8740 + 19 H2 2px -0.0411 1.0511 -1.3930 0.6766 1.0362 0.3595 -1.8068 -1.0739 3.3142 0.6258 + 20 H2 3px 0.3265 -0.1188 -0.6726 0.3341 0.5634 0.5718 -0.8892 -1.2776 3.3200 0.7261 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N C1 C2 H0 H1 H2 + 1s 1.9994 2.0020 2.0013 0.6946 0.8303 0.8378 + 2s 1.5233 1.4240 1.4527 -0.0160 0.0125 0.0229 + 2px 1.5868 1.0035 1.0452 0.0326 0.0161 0.0186 + 2pz 1.0588 0.7749 0.9328 -0.0008 -0.0017 -0.0027 + 2py 1.0132 0.8498 0.8696 0.0030 -0.0033 -0.0004 + 3s -0.0346 -0.0245 -0.0220 -0.0043 -0.0060 -0.0060 + 3px -0.0206 -0.0194 -0.0117 0.0012 -0.0008 0.0014 + 3pz -0.0169 0.0229 0.0102 -0.0001 -0.0064 -0.0047 + 3py -0.0538 0.0186 -0.0092 -0.0030 -0.0083 -0.0053 + 4s -0.0026 -0.0002 0.0007 0.0000 0.0000 0.0000 + 3d2+ 0.0031 0.0005 -0.0081 0.0000 0.0000 0.0000 + 3d1+ 0.0082 0.0501 0.0190 0.0000 0.0000 0.0000 + 3d0 0.0268 -0.0008 -0.0163 0.0000 0.0000 0.0000 + 3d1- 0.0159 0.0083 -0.0111 0.0000 0.0000 0.0000 + 3d2- 0.0386 0.0100 0.0300 0.0000 0.0000 0.0000 + 4px 0.0068 0.0037 0.0043 0.0000 0.0000 0.0000 + 4pz -0.0016 -0.0077 -0.0069 0.0000 0.0000 0.0000 + 4py 0.0058 -0.0086 -0.0062 0.0000 0.0000 0.0000 + 4d2+ -0.0025 0.0070 0.0001 0.0000 0.0000 0.0000 + 4d1+ 0.0031 -0.0004 -0.0023 0.0000 0.0000 0.0000 + 4d0 0.0102 -0.0055 -0.0009 0.0000 0.0000 0.0000 + 4d1- 0.0076 -0.0019 -0.0172 0.0000 0.0000 0.0000 + 4d2- 0.0166 -0.0032 -0.0009 0.0000 0.0000 0.0000 + Total 7.1917 6.1035 6.2531 0.7072 0.8325 0.8615 + + N-E -0.1917 -0.1035 -0.2531 0.2928 0.1675 0.1385 + + Total electronic charge= 36.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + N C1 C2 H0 H1 H2 + Nuclear 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -7.2686 -6.0652 -6.2072 -0.7324 -0.8610 -0.8661 + + Total -0.2686 -0.0652 -0.2072 0.2676 0.1390 0.1339 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + N :E H0 :E 1.000 | C1 :y C2 :y 1.000 + N :E C1 :E 1.937 | C1 :y H1 :y 0.993 + N :E C1 :y 1.937 | C2 :E C2 :y 1.798 + C1 :E C2 :E 1.000 | C2 :E H2 :E 1.000 + C1 :E H1 :E 0.993 | C2 :y H2 :y 1.000 + ------------------------------------------------------------------------------------- + NBO located 10.000 core electrons. + NBO located 25.315 electrons involved in 10 bonds. + The remaining 0.685 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.8593 Total= 1.8593 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.1219 + XX= -35.0490 XY= 0.0000 XZ= 0.0000 YY= -27.0221 + YZ= 0.0000 ZZ= -23.8778 + In traceless form (Debye*Ang) + XX= -9.5990 XY= 0.0000 XZ= 0.0000 YY= 2.4413 + YZ= 0.0000 ZZ= 7.1577 +--- Stop Module: scf at Fri Oct 7 14:42:49 2016 /rc=0 --- +--- Module scf spent 12 seconds +*** +--- Start Module: rasscf at Fri Oct 7 14:42:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:42:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + Pyrrol + Integrals generated by seward 4.2.0 , Fri Oct 7 14:42:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.00000 0.00000 0.00000 + 2 C1 0.00000 1.12775 0.78787 + 3 C2 0.00000 0.71101 2.10963 + 4 H0 0.00000 0.00000 -1.00327 + 5 H1 0.00000 2.10936 0.35079 + 6 H2 0.00000 1.36038 2.96779 + 7 C1 0.00000 -1.12775 0.78787 + 8 C2 0.00000 -0.71101 2.10963 + 9 H1 0.00000 -2.10936 0.35079 + 10 H2 0.00000 -1.36038 2.96779 + -------------------------------------------- + Nuclear repulsion energy = 160.618774 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 30 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 15 + Number of active orbitals 7 + Number of secondary orbitals 138 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 9 6 0 0 + Active orbitals 0 0 5 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 5 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 53 47 20 18 + Deleted orbitals 0 0 0 0 + Number of basis functions 62 53 25 20 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 70 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-11 + Threshold for max MO rotation 0.100E-04 + Threshold for max BLB element 0.100E-04 + Level shift parameter 0.100E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + IVO + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 20 1 -208.91442604 0.00E+00 -0.33E+00* 1 4 4 -0.19E-01* 0.00 0.00 SX NO 0.09 + 2 6 19 1 -208.94171365 -0.27E-01* -0.98E-01* 1 4 4 -0.15E-01* 0.00 0.00 SX NO 0.08 + 3 4 20 1 -208.94691334 -0.52E-02* -0.39E-01* 3 11 3 0.51E-02* 0.00 0.00 SX NO 0.07 + 4 4 20 1 -208.94774324 -0.83E-03* -0.25E-01* 3 11 3 0.18E-02* 0.00 0.00 SX NO 0.09 + 5 4 20 1 -208.94789226 -0.15E-03* -0.18E-01* 1 5 4 -0.11E-02* 0.00 1.77 LS YES 0.06 + 6 4 19 1 -208.94793370 -0.41E-04* -0.37E-01* 1 5 4 -0.10E-02* 0.00 1.21 QN YES 0.08 + 7 4 19 1 -208.94797333 -0.40E-04* -0.21E+00* 2 6 3 -0.45E-03* 0.00 2.50 QN YES 0.06 + 8 5 21 1 -208.94825067 -0.28E-03* -0.16E+00* 1 5 4 0.40E-02* 0.00 2.50 LS YES 0.08 + 9 5 21 1 -208.94834512 -0.94E-04* -0.36E-01* 1 5 4 0.73E-02* 0.00 0.77 QN YES 0.07 + 10 4 20 1 -208.94861536 -0.27E-03* -0.11E+00* 1 5 4 0.61E-02* 0.00 2.50 QN YES 0.08 + 11 5 18 1 -208.94899293 -0.38E-03* -0.57E-01* 1 5 4 0.45E-02* 0.00 1.44 QN YES 0.12 + 12 4 17 1 -208.94912294 -0.13E-03* -0.37E-01* 8 10 1 -0.11E-02* 0.00 1.04 QN YES 0.08 + 13 4 16 1 -208.94915044 -0.28E-04* 0.11E-01* 5 7 2 0.12E-02* 0.00 0.94 QN YES 0.17 + 14 4 14 1 -208.94916301 -0.13E-04* 0.34E-02* 6 13 1 0.14E-03* 0.00 1.16 QN YES 0.07 + 15 3 13 1 -208.94916375 -0.74E-06* -0.22E-02* 5 7 2 0.26E-03* 0.00 1.08 QN YES 0.08 + 16 3 12 1 -208.94916400 -0.25E-06* -0.95E-03* 8 10 1 0.46E-04* 0.00 0.85 QN YES 0.05 + 17 3 11 1 -208.94916407 -0.69E-07* -0.13E-02* 8 10 1 -0.76E-04* 0.00 1.38 QN YES 0.05 + 18 3 10 1 -208.94916411 -0.44E-07* -0.69E-03* 5 7 2 -0.15E-04* 0.00 0.96 QN YES 0.07 + 19 3 10 1 -208.94916413 -0.15E-07* -0.19E-02* 8 10 1 -0.15E-04* 0.00 1.93 QN YES 0.05 + 20 3 10 1 -208.94916414 -0.95E-08* 0.44E-03* 5 7 2 -0.31E-04* 0.00 0.74 QN YES 0.09 + 21 3 7 1 -208.94916414 -0.19E-08* -0.14E-03* 5 7 2 0.47E-05 0.00 0.85 QN YES 0.05 + 22 1 7 1 -208.94916414 -0.47E-10* 0.61E-04* 5 7 2 -0.53E-05 0.00 0.56 QN YES 0.08 + 23 1 5 1 -208.94916414 -0.82E-10* 0.65E-05 5 7 2 -0.39E-05 0.00 1.15 QN YES 0.05 + 24 1 5 1 -208.94916414 -0.20E-10* -0.38E-05 5 7 2 -0.15E-05 0.00 1.62 QN YES 0.05 + 25 1 3 1 -208.94916414 -0.59E-11* 0.18E-05 1 11 3 -0.18E-06 0.00 1.15 QN YES 0.08 + 26 1 2 1 -208.94916414 -0.77E-12 -0.54E-06 6 32 1 0.65E-07 0.00 1.04 QN YES 0.05 + Convergence after 26 iterations + 27 1 2 1 -208.94916414 -0.28E-13 -0.54E-06 9 24 1 0.43E-07 0.00 1.04 QN YES 0.09 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -208.949164 + conf/sym 33333 44 Coeff Weight + 1 22200 00 0.14048 0.01974 + 11 22000 20 -0.96034 0.92226 + 13 22000 02 0.07147 0.00511 + 18 2ud00 ud -0.12794 0.01637 + 29 20200 20 0.05259 0.00277 + 41 02200 20 0.05663 0.00321 + 45 2uu00 dd 0.05349 0.00286 + 47 u2u00 dd 0.07054 0.00498 + 141 20000 22 0.09560 0.00914 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.977654 1.946029 0.085885 0.009426 0.004503 + sym 4: 1.917670 0.058832 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 30 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 15 + Number of active orbitals 7 + Number of secondary orbitals 138 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 9 6 0 0 + Active orbitals 0 0 5 2 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 0 5 2 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 53 47 20 18 + Deleted orbitals 0 0 0 0 + Number of basis functions 62 53 25 20 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 260 + Number of determinants 330 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -208.94916414 + RASSCF energy for state 1 -208.94916414 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.125E-05 + Max non-diagonal density matrix element -0.537E-06 + Maximum BLB matrix element 0.429E-07 + (orbital pair 9, 24 in symmetry 1) + Norm of electronic gradient 0.273E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -208.94916414 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -15.5976 -11.2444 -11.2042 -1.2842 -1.0370 -0.7909 -0.7327 -0.5892 -0.5265 0.0443 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 N 1s -0.9996 0.0009 -0.0001 -0.0239 -0.0063 -0.0011 0.0044 -0.0009 0.0022 0.1112 + 2 N 2s 0.0001 0.0053 -0.0012 0.6511 0.4011 0.1757 0.1715 0.0982 0.0772 0.9430 + 3 N 3s 0.0013 0.0068 -0.0017 -0.0225 0.0017 0.0122 0.0405 -0.0246 0.0097 0.9393 + 4 N 4s -0.0009 0.0023 -0.0006 -0.0173 -0.0064 0.0025 0.0103 -0.0109 0.0004 0.3234 + 5 N 2pz -0.0008 0.0030 -0.0019 0.0203 -0.1088 -0.3861 0.2387 0.3694 -0.0267 -0.3028 + 6 N 3pz -0.0006 0.0042 -0.0029 -0.0844 0.0309 0.0749 -0.0520 -0.0717 -0.0127 -0.2690 + 7 N 4pz 0.0002 0.0003 -0.0006 -0.0090 -0.0054 -0.0001 -0.0002 -0.0043 -0.0121 -0.0415 + 8 N 3d0 0.0007 0.0000 -0.0004 0.0266 -0.0162 -0.0078 0.0255 -0.0157 0.0158 0.0523 + 9 N 4d0 0.0008 -0.0001 -0.0004 0.0137 -0.0208 -0.0248 0.0207 0.0090 0.0029 0.0585 + 10 N 3d2+ -0.0001 -0.0001 -0.0001 -0.0016 -0.0064 -0.0068 0.0036 -0.0033 0.0110 -0.0087 + 11 N 4d2+ -0.0001 -0.0002 -0.0001 0.0179 0.0008 -0.0153 0.0045 0.0117 0.0039 -0.0040 + 12 C1 1s -0.0001 -1.0006 -0.0159 -0.0271 0.0092 0.0057 0.0090 0.0022 -0.0011 0.0422 + 13 C1 2s -0.0001 -0.0077 -0.0010 0.4272 -0.1872 -0.4570 -0.3482 -0.0198 0.0053 0.3804 + 14 C1 3s 0.0004 -0.0044 -0.0014 -0.0018 -0.0021 -0.0307 -0.0011 0.0058 -0.0042 0.2770 + 15 C1 4s 0.0002 -0.0026 -0.0005 -0.0023 0.0012 -0.0022 0.0052 0.0011 0.0011 0.0904 + 16 C1 2py 0.0003 0.0044 -0.0020 -0.0852 -0.0299 -0.0218 -0.3971 -0.1032 -0.2074 0.1068 + 17 C1 3py -0.0006 0.0038 -0.0017 0.0853 -0.0147 -0.0480 0.0838 -0.0304 -0.0363 -0.0084 + 18 C1 4py -0.0003 0.0006 -0.0001 -0.0160 0.0072 0.0005 -0.0234 0.0063 -0.0272 -0.0105 + 19 C1 2pz -0.0005 0.0027 -0.0007 -0.0699 -0.1324 0.0081 0.0089 -0.3475 0.3045 -0.1838 + 20 C1 3pz -0.0011 0.0026 -0.0021 -0.0006 0.1076 -0.0088 -0.0114 0.0637 -0.0716 -0.1819 + 21 C1 4pz -0.0002 0.0010 -0.0006 0.0050 -0.0187 -0.0120 0.0086 -0.0086 0.0137 -0.0194 + 22 C1 3d1- 0.0001 -0.0001 -0.0007 0.0216 -0.0022 -0.0029 0.0153 0.0228 0.0046 0.0839 + 23 C1 4d1- 0.0003 -0.0001 -0.0003 0.0006 -0.0343 -0.0061 -0.0144 -0.0226 -0.0201 0.0672 + 24 C1 3d0 -0.0001 0.0004 -0.0005 0.0088 0.0132 -0.0131 -0.0135 -0.0121 0.0022 0.0507 + 25 C1 4d0 -0.0001 0.0005 -0.0008 0.0017 0.0241 -0.0199 -0.0004 0.0158 -0.0247 0.0359 + 26 C1 3d2+ 0.0002 0.0006 -0.0002 0.0089 0.0160 0.0004 -0.0049 -0.0036 0.0084 0.0419 + 27 C1 4d2+ 0.0000 0.0002 -0.0003 0.0372 0.0137 -0.0259 -0.0033 0.0156 -0.0109 0.0387 + 28 C2 1s 0.0001 -0.0157 1.0001 -0.0152 0.0286 -0.0094 0.0036 0.0007 0.0002 0.0188 + 29 C2 2s 0.0004 -0.0011 0.0054 0.2225 -0.6968 0.3932 0.0174 -0.0593 -0.0615 0.1740 + 30 C2 3s 0.0003 -0.0002 0.0026 -0.0007 -0.0059 0.0173 0.0019 -0.0067 -0.0047 0.1098 + 31 C2 4s 0.0001 -0.0001 0.0023 -0.0020 0.0099 -0.0013 -0.0010 -0.0015 -0.0005 0.0361 + 32 C2 2py 0.0003 -0.0020 0.0008 -0.0440 0.0472 -0.0742 -0.1937 0.1618 0.6821 -0.0269 + 33 C2 3py 0.0005 -0.0024 0.0018 -0.0077 -0.0833 0.0798 0.0818 -0.0148 -0.0861 -0.0010 + 34 C2 4py 0.0002 -0.0006 0.0003 -0.0055 0.0017 0.0041 -0.0064 0.0073 0.0179 0.0166 + 35 C2 2pz 0.0000 0.0010 -0.0009 -0.0602 0.0410 0.2403 -0.0355 0.4286 -0.1074 -0.0926 + 36 C2 3pz 0.0000 -0.0002 -0.0009 0.0315 -0.0390 -0.0654 0.0222 -0.1123 0.0574 -0.0848 + 37 C2 4pz 0.0000 -0.0003 -0.0001 -0.0060 0.0025 0.0113 -0.0006 0.0136 0.0122 0.0065 + 38 C2 3d1- -0.0001 0.0013 -0.0004 0.0102 0.0018 -0.0060 0.0032 -0.0223 -0.0126 -0.0742 + 39 C2 4d1- -0.0001 0.0007 -0.0004 0.0041 0.0031 -0.0133 -0.0097 -0.0344 -0.0172 -0.0609 + 40 C2 3d0 0.0000 0.0001 -0.0005 0.0048 -0.0164 -0.0063 0.0005 -0.0110 0.0111 -0.0209 + 41 C2 4d0 0.0000 0.0004 -0.0003 -0.0093 -0.0066 0.0112 0.0034 -0.0109 -0.0390 -0.0224 + 42 C2 3d2+ 0.0001 -0.0004 -0.0005 -0.0054 -0.0115 -0.0055 -0.0045 -0.0056 0.0039 0.0081 + 43 C2 4d2+ 0.0001 -0.0003 0.0000 0.0035 -0.0422 0.0184 0.0034 -0.0087 -0.0270 0.0109 + 44 H0 1s -0.0038 0.0053 -0.0023 -0.0161 0.1807 0.3154 -0.1702 -0.3029 0.0572 -1.5119 + 45 H0 2s -0.0015 0.0048 -0.0030 -0.0928 -0.0187 -0.0417 -0.0141 -0.0015 -0.0289 -1.7687 + 46 H0 3s 0.0003 0.0005 -0.0007 0.0247 0.0109 0.0144 -0.0039 -0.0129 -0.0107 -0.3615 + 47 H0 2pz -0.0007 0.0009 -0.0002 -0.0100 0.0129 0.0157 -0.0069 -0.0123 0.0096 -0.1143 + 48 H0 3pz -0.0002 0.0006 -0.0002 -0.0181 -0.0104 -0.0160 0.0067 0.0077 0.0017 -0.0985 + 49 H1 1s 0.0000 -0.0011 0.0004 0.0068 0.0477 -0.0988 -0.3770 0.1018 -0.2651 -0.2487 + 50 H1 2s 0.0001 -0.0003 0.0003 -0.0204 0.0317 0.0336 0.0637 0.0131 0.0589 -0.4038 + 51 H1 3s 0.0000 -0.0002 0.0000 0.0135 -0.0086 -0.0099 -0.0142 -0.0057 0.0121 -0.1075 + 52 H1 2py 0.0001 0.0003 -0.0002 0.0212 -0.0099 -0.0069 0.0176 -0.0118 0.0124 0.0674 + 53 H1 3py 0.0001 -0.0001 -0.0001 0.0203 -0.0037 -0.0131 -0.0121 -0.0003 -0.0066 0.0631 + 54 H1 2pz -0.0001 -0.0001 0.0002 -0.0095 0.0128 0.0020 -0.0085 0.0021 -0.0002 -0.0098 + 55 H1 3pz -0.0001 0.0000 0.0001 -0.0068 0.0130 0.0047 0.0077 0.0057 0.0001 -0.0173 + 56 H2 1s 0.0004 -0.0019 0.0010 -0.0068 -0.0584 0.1911 -0.1280 0.3972 0.2421 0.1156 + 57 H2 2s 0.0003 -0.0011 0.0002 -0.0097 0.0498 -0.0335 0.0030 -0.0042 -0.0393 0.0566 + 58 H2 3s 0.0000 0.0001 0.0002 0.0078 -0.0176 0.0132 -0.0050 0.0083 -0.0047 -0.0178 + 59 H2 2py 0.0000 0.0001 -0.0003 0.0061 -0.0103 -0.0044 0.0062 -0.0099 -0.0001 -0.0035 + 60 H2 3py 0.0000 0.0000 0.0000 0.0043 -0.0148 0.0113 0.0018 0.0088 -0.0022 0.0030 + 61 H2 2pz -0.0001 0.0001 0.0000 0.0074 -0.0064 -0.0061 0.0085 -0.0075 -0.0094 0.0034 + 62 H2 3pz -0.0001 -0.0001 0.0002 0.0064 -0.0124 0.0051 -0.0033 0.0091 0.0117 0.0093 + + + Orbital 11 12 + Energy 0.0657 0.0822 + Occ. No. 0.0000 0.0000 + + 1 N 1s 0.0260 -0.0035 + 2 N 2s 0.1670 -0.0302 + 3 N 3s 0.0952 -0.1653 + 4 N 4s 0.0239 -0.0640 + 5 N 2pz -0.6764 -0.3591 + 6 N 3pz -0.8510 -0.3559 + 7 N 4pz -0.1306 -0.0047 + 8 N 3d0 0.0014 0.1422 + 9 N 4d0 0.0043 0.1372 + 10 N 3d2+ 0.0220 0.1077 + 11 N 4d2+ 0.0202 0.0999 + 12 C1 1s -0.0299 -0.0397 + 13 C1 2s -0.2798 -0.3334 + 14 C1 3s -0.2227 -0.1595 + 15 C1 4s -0.0746 -0.0467 + 16 C1 2py -0.3496 -0.5791 + 17 C1 3py -0.2985 -0.3837 + 18 C1 4py -0.0033 0.0574 + 19 C1 2pz -0.1744 0.5141 + 20 C1 3pz -0.2332 0.5271 + 21 C1 4pz -0.0404 0.0628 + 22 C1 3d1- -0.0413 0.4037 + 23 C1 4d1- -0.0370 0.3200 + 24 C1 3d0 -0.0578 0.4669 + 25 C1 4d0 -0.0391 0.3916 + 26 C1 3d2+ -0.0401 0.2475 + 27 C1 4d2+ -0.0294 0.2124 + 28 C2 1s -0.0855 0.0282 + 29 C2 2s -0.6451 0.2321 + 30 C2 3s -0.4141 0.1316 + 31 C2 4s -0.1228 0.0336 + 32 C2 2py -0.1597 -0.2126 + 33 C2 3py -0.0942 -0.1977 + 34 C2 4py -0.0194 0.0063 + 35 C2 2pz -0.5459 0.4196 + 36 C2 3pz -0.5345 0.2896 + 37 C2 4pz -0.0899 -0.0337 + 38 C2 3d1- -0.0395 0.2670 + 39 C2 4d1- -0.0416 0.2193 + 40 C2 3d0 -0.0053 0.2597 + 41 C2 4d0 -0.0016 0.2330 + 42 C2 3d2+ -0.0209 0.1689 + 43 C2 4d2+ -0.0224 0.1567 + 44 H0 1s -1.6133 -2.0336 + 45 H0 2s -1.8621 -2.2091 + 46 H0 3s -0.3640 -0.4021 + 47 H0 2pz -0.1455 -0.1905 + 48 H0 3pz -0.1125 -0.1252 + 49 H1 1s 0.4627 3.0972 + 50 H1 2s 0.5803 3.4078 + 51 H1 3s 0.1306 0.6249 + 52 H1 2py -0.0511 -0.1767 + 53 H1 3py -0.0466 -0.1242 + 54 H1 2pz 0.0512 0.1265 + 55 H1 3pz 0.0353 0.0831 + 56 H2 1s 1.3380 -1.4961 + 57 H2 2s 1.7713 -1.6963 + 58 H2 3s 0.4108 -0.3266 + 59 H2 2py -0.0839 0.1299 + 60 H2 3py -0.0759 0.0789 + 61 H2 2pz -0.0847 0.0239 + 62 H2 3pz -0.0855 0.0262 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 2 3 4 5 6 7 8 + Energy -11.2444 -11.2032 -0.9712 -0.7637 -0.5801 -0.5438 0.0640 0.0831 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 N 2py 0.0043 -0.0008 0.2048 0.3220 0.4555 -0.1394 0.6781 -0.1689 + 2 N 3py 0.0072 -0.0012 -0.1285 -0.0822 -0.0461 0.0517 0.9467 -0.1500 + 3 N 4py 0.0013 -0.0003 -0.0148 -0.0085 -0.0087 0.0073 0.1482 0.0132 + 4 N 3d1- 0.0003 -0.0002 0.0122 -0.0002 0.0150 0.0176 0.0401 -0.0184 + 5 N 4d1- 0.0006 -0.0002 -0.0133 -0.0161 -0.0158 0.0126 0.0341 -0.0091 + 6 C1 1s -1.0009 -0.0160 -0.0200 -0.0011 0.0009 0.0015 0.0615 0.0135 + 7 C1 2s -0.0098 -0.0006 0.7715 0.2015 -0.0569 0.2466 0.4965 0.0517 + 8 C1 3s -0.0058 -0.0010 0.0223 0.0145 -0.0061 0.0324 0.3146 0.0772 + 9 C1 4s -0.0030 -0.0004 -0.0060 0.0005 -0.0001 0.0062 0.0929 0.0256 + 10 C1 2py 0.0054 -0.0016 0.0129 -0.0033 -0.5746 -0.0917 0.8091 -0.0741 + 11 C1 3py 0.0055 -0.0010 0.0515 0.0472 0.0610 0.0313 0.6104 0.0586 + 12 C1 4py 0.0012 0.0002 0.0064 0.0121 -0.0251 -0.0113 0.0011 0.0760 + 13 C1 2pz 0.0070 -0.0001 -0.0099 -0.3196 0.0036 0.4162 0.0222 0.3299 + 14 C1 3pz 0.0071 -0.0011 -0.0642 0.1111 0.0287 -0.0811 0.0339 0.2538 + 15 C1 4pz 0.0015 -0.0002 -0.0152 -0.0172 -0.0001 0.0077 -0.0202 -0.0243 + 16 C1 3d1- -0.0009 -0.0006 -0.0037 0.0146 0.0005 -0.0265 -0.3133 0.4952 + 17 C1 4d1- -0.0009 -0.0004 -0.0013 -0.0117 -0.0543 0.0070 -0.2573 0.4113 + 18 C1 3d0 0.0008 0.0002 0.0162 0.0114 -0.0001 -0.0101 -0.2217 0.1608 + 19 C1 4d0 0.0008 -0.0001 -0.0118 0.0230 -0.0214 -0.0254 -0.1966 0.1162 + 20 C1 3d2+ 0.0006 0.0001 0.0090 -0.0040 0.0038 -0.0075 -0.1506 0.1643 + 21 C1 4d2+ 0.0003 0.0000 0.0288 0.0180 -0.0039 -0.0138 -0.1274 0.1266 + 22 C2 1s -0.0157 1.0007 -0.0111 0.0100 0.0023 -0.0018 0.0377 0.0379 + 23 C2 2s -0.0007 0.0081 0.4060 -0.5955 0.1899 -0.0518 0.2599 0.2971 + 24 C2 3s 0.0002 0.0055 0.0216 -0.0444 0.0278 -0.0060 0.1732 0.0872 + 25 C2 4s 0.0001 0.0031 0.0002 -0.0030 0.0043 0.0011 0.0511 0.0171 + 26 C2 2py -0.0033 -0.0001 0.0553 -0.2123 0.0502 -0.0875 0.4369 0.5115 + 27 C2 3py -0.0039 -0.0011 -0.0790 0.0353 0.0447 -0.0201 0.5087 0.3251 + 28 C2 4py -0.0009 -0.0003 0.0084 -0.0091 0.0136 -0.0137 0.0954 -0.0613 + 29 C2 2pz 0.0024 0.0018 -0.0726 -0.0523 0.0152 -0.5957 0.1106 0.2981 + 30 C2 3pz 0.0007 0.0019 0.0611 -0.0249 0.0289 -0.0076 0.0477 0.1553 + 31 C2 4pz -0.0006 0.0001 -0.0125 -0.0051 0.0040 -0.0387 -0.0012 -0.0355 + 32 C2 3d1- 0.0007 -0.0011 0.0223 0.0143 0.0170 0.0113 -0.0311 0.8296 + 33 C2 4d1- 0.0002 -0.0011 0.0290 0.0203 -0.0007 0.0671 -0.0134 0.6830 + 34 C2 3d0 0.0004 -0.0001 -0.0436 -0.0104 -0.0049 0.0003 -0.1500 0.2459 + 35 C2 4d0 0.0006 -0.0005 -0.0639 0.0167 -0.0228 -0.0164 -0.1229 0.1892 + 36 C2 3d2+ 0.0000 -0.0003 -0.0154 0.0105 -0.0104 0.0092 -0.0386 0.1103 + 37 C2 4d2+ 0.0000 -0.0003 -0.0125 0.0005 -0.0143 -0.0031 -0.0274 0.0825 + 38 H0 2py -0.0002 0.0000 0.0097 -0.0039 0.0085 0.0046 -0.0424 -0.0153 + 39 H0 3py -0.0002 0.0000 0.0023 -0.0094 -0.0021 0.0072 -0.0202 -0.0171 + 40 H1 1s -0.0021 0.0015 0.1405 0.1401 -0.4438 -0.1975 -2.5551 1.7803 + 41 H1 2s -0.0022 0.0013 -0.0462 -0.0236 0.0689 -0.0370 -2.9736 1.7346 + 42 H1 3s -0.0008 0.0001 0.0207 0.0032 -0.0009 -0.0056 -0.5851 0.2414 + 43 H1 2py 0.0001 -0.0002 0.0033 -0.0075 0.0120 0.0099 0.1693 -0.1420 + 44 H1 3py -0.0002 -0.0002 0.0181 0.0082 -0.0121 -0.0038 0.1334 -0.0766 + 45 H1 2pz -0.0001 0.0004 0.0055 0.0040 -0.0008 -0.0002 -0.1019 -0.0141 + 46 H1 3pz 0.0001 0.0002 -0.0038 0.0052 0.0135 -0.0031 -0.0729 -0.0087 + 47 H2 1s -0.0018 -0.0004 0.0790 -0.2452 0.0275 -0.4159 -0.3262 -3.5301 + 48 H2 2s -0.0007 -0.0008 -0.0047 0.0558 -0.0651 0.0905 -0.5405 -3.8201 + 49 H2 3s 0.0003 0.0002 0.0153 -0.0177 -0.0102 0.0110 -0.1541 -0.6722 + 50 H2 2py 0.0006 0.0002 -0.0105 0.0014 -0.0055 0.0067 -0.0340 0.1413 + 51 H2 3py 0.0004 0.0003 -0.0057 -0.0086 -0.0013 -0.0140 -0.0077 0.0960 + 52 H2 2pz 0.0001 0.0002 0.0109 0.0032 0.0024 0.0107 0.0672 0.1923 + 53 H2 3pz -0.0001 0.0003 0.0164 -0.0160 0.0052 -0.0084 0.0579 0.1231 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 3 4 5 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 1.9777 1.9460 0.0859 0.0094 0.0045 + + 1 N 2px 0.7394 0.4279 0.5719 0.0026 -0.0553 + 2 N 3px 0.0015 0.0423 -0.0333 -0.9558 -0.1254 + 3 N 4px -0.0152 -0.0094 0.0057 0.3200 0.0533 + 4 N 3d1+ 0.0164 -0.0109 0.0009 -0.1228 0.1995 + 5 N 4d1+ 0.0018 -0.0042 0.0163 -0.1001 0.1679 + 6 C1 2px 0.3625 -0.2135 -0.9894 0.5954 -0.4216 + 7 C1 3px -0.0803 0.0054 0.0556 0.1314 0.0149 + 8 C1 4px -0.0073 0.0003 0.0415 0.0342 -0.0511 + 9 C1 3d2- -0.0241 -0.0140 -0.0304 0.1410 -0.0397 + 10 C1 4d2- 0.0215 -0.0061 -0.0057 0.0328 0.0227 + 11 C1 3d1+ -0.0271 -0.0581 -0.0520 0.1820 0.1450 + 12 C1 4d1+ -0.0027 0.0022 -0.0189 0.0646 0.0981 + 13 C2 2px 0.1181 -0.7221 0.5294 -0.1331 -0.4071 + 14 C2 3px -0.0193 0.0459 -0.0352 -0.0213 0.6309 + 15 C2 4px 0.0012 0.0151 -0.0191 -0.0035 -0.0732 + 16 C2 3d2- 0.0033 0.0321 -0.0300 -0.0301 -0.2707 + 17 C2 4d2- 0.0046 -0.0034 0.0165 -0.0576 -0.1772 + 18 C2 3d1+ -0.0165 0.0127 0.0122 0.0285 -0.1680 + 19 C2 4d1+ 0.0068 -0.0061 -0.0200 0.0144 -0.1416 + 20 H0 2px 0.0309 0.0206 0.0222 -0.1326 0.1079 + 21 H0 3px 0.0026 0.0032 0.0044 -0.0632 0.0840 + 22 H1 2px 0.0066 -0.0055 -0.0088 -0.0391 0.0888 + 23 H1 3px -0.0052 0.0015 0.0091 -0.0332 0.0687 + 24 H2 2px -0.0020 -0.0289 0.0083 0.0218 0.2174 + 25 H2 3px -0.0046 -0.0029 0.0000 0.0109 0.1468 + + + + Molecular orbitals for symmetry species 4: a2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9177 0.0588 + + 1 N 3d2- 0.0460 -0.0476 + 2 N 4d2- 0.0149 -0.0108 + 3 C1 2px 0.7708 -0.6860 + 4 C1 3px -0.0271 0.0541 + 5 C1 4px -0.0178 0.0390 + 6 C1 3d2- 0.0054 0.0092 + 7 C1 4d2- 0.0138 0.0005 + 8 C1 3d1+ 0.0254 0.0262 + 9 C1 4d1+ 0.0006 -0.0187 + 10 C2 2px 0.4780 1.1156 + 11 C2 3px -0.0091 -0.0877 + 12 C2 4px -0.0111 -0.0600 + 13 C2 3d2- 0.0326 0.0094 + 14 C2 4d2- -0.0028 -0.0102 + 15 C2 3d1+ -0.0360 -0.0337 + 16 C2 4d1+ 0.0056 -0.0148 + 17 H1 2px 0.0306 -0.0064 + 18 H1 3px 0.0030 0.0041 + 19 H2 2px 0.0186 0.0147 + 20 H2 3px 0.0021 -0.0032 + + Von Neumann Entropy (Root 1) = 0.51348 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N C1 C2 H0 H1 H2 + 1s 1.9994 2.0019 2.0012 0.6958 0.8332 0.8406 + 2s 1.5245 1.4232 1.4522 -0.0164 0.0125 0.0225 + 2px 1.5786 1.0148 1.0434 0.0336 0.0152 0.0174 + 2pz 1.0582 0.7730 0.9317 -0.0009 -0.0017 -0.0027 + 2py 1.0141 0.8483 0.8698 0.0032 -0.0034 -0.0004 + 3s -0.0339 -0.0247 -0.0221 -0.0043 -0.0060 -0.0060 + 3px -0.0134 -0.0168 -0.0084 0.0019 -0.0008 0.0011 + 3pz -0.0160 0.0215 0.0100 -0.0001 -0.0064 -0.0046 + 3py -0.0542 0.0185 -0.0099 -0.0030 -0.0082 -0.0053 + 4s -0.0024 -0.0001 0.0009 0.0000 0.0000 0.0000 + 3d2+ 0.0033 0.0005 -0.0081 0.0000 0.0000 0.0000 + 3d1+ 0.0087 0.0461 0.0160 0.0000 0.0000 0.0000 + 3d0 0.0269 -0.0007 -0.0163 0.0000 0.0000 0.0000 + 3d1- 0.0158 0.0082 -0.0108 0.0000 0.0000 0.0000 + 3d2- 0.0350 0.0128 0.0257 0.0000 0.0000 0.0000 + 4px 0.0058 0.0035 0.0031 0.0000 0.0000 0.0000 + 4pz -0.0014 -0.0076 -0.0068 0.0000 0.0000 0.0000 + 4py 0.0061 -0.0085 -0.0060 0.0000 0.0000 0.0000 + 4d2+ -0.0024 0.0070 0.0000 0.0000 0.0000 0.0000 + 4d1+ 0.0037 -0.0005 -0.0023 0.0000 0.0000 0.0000 + 4d0 0.0103 -0.0056 -0.0009 0.0000 0.0000 0.0000 + 4d1- 0.0074 -0.0019 -0.0172 0.0000 0.0000 0.0000 + 4d2- 0.0136 -0.0019 -0.0023 0.0000 0.0000 0.0000 + Total 7.1877 6.1112 6.2429 0.7098 0.8344 0.8627 + + N-E -0.1877 -0.1112 -0.2429 0.2902 0.1656 0.1373 + + Total electronic charge= 36.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.7721 Total= 1.7721 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.1219 + XX= -34.5449 XY= 0.0000 XZ= 0.0000 YY= -26.9563 + YZ= 0.0000 ZZ= -24.0977 + In traceless form (Debye*Ang) + XX= -9.0180 XY= 0.0000 XZ= 0.0000 YY= 2.3650 + YZ= 0.0000 ZZ= 6.6529 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + N C1 C2 H0 H1 H2 + Nuclear 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 + Electronic -7.2679 -6.0648 -6.1981 -0.7356 -0.8653 -0.8701 + + Total -0.2679 -0.0648 -0.1981 0.2644 0.1347 0.1299 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + N :E H0 :E 1.000 | C1 :y C2 :y 1.000 + N :E C1 :E 1.923 | C1 :y H1 :y 0.993 + N :E C1 :y 1.923 | C2 :E C2 :y 1.784 + C1 :E C2 :E 1.000 | C2 :E H2 :E 1.000 + C1 :E H1 :E 0.993 | C2 :y H2 :y 1.000 + ------------------------------------------------------------------------------------- + NBO located 10.000 core electrons. + NBO located 25.228 electrons involved in 10 bonds. + The remaining 0.772 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:43:18 2016 /rc=0 --- +--- Module rasscf spent 28 seconds +*** +--- Start Module: caspt2 at Fri Oct 7 14:43:19 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:43:20 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### User changed nr of frozen orbitals. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + + ****************** WARNING ******************** + Default frozen orbitals as max of non valence + orbitals and orbitals frozen in the CASSCF is + overwritten by user input. This if of course + O.K., but may give problems to inexperienced + users, hence this warning. +Default values: 3 2 0 0 + *********************************************** + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 20 + Number of electrons in active shells 6 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 10 + Number of active orbitals 7 + Number of secondary orbitals 138 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 260 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 3 2 0 0 + Inactive orbitals 6 4 0 0 + Active orbitals 0 0 5 2 + Secondary orbitals 53 47 20 18 + Deleted orbitals 0 0 0 0 + Number of basis functions 62 53 25 20 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 124018 + MKRHS : 297097 + SIGMA : 550243 + DIADNS: 211680 + PRPCTL: 787446 + Available workspace: 262130270 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 763897 + After reduction: 763255 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.002959 -0.009344 -0.132915 -0.017562 -0.028554 -0.134754 -0.368274 -0.694362 0.014072 + 2 0.000000 -0.003030 -0.009498 -0.134678 -0.017682 -0.028605 -0.134718 -0.368337 -0.696548 0.002433 + 3 0.000000 -0.003030 -0.009508 -0.134795 -0.017680 -0.028610 -0.134767 -0.368335 -0.696724 0.000458 + 4 0.000000 -0.003029 -0.009506 -0.134755 -0.017676 -0.028611 -0.134765 -0.368333 -0.696676 0.000104 + 5 0.000000 -0.003029 -0.009506 -0.134750 -0.017675 -0.028611 -0.134764 -0.368333 -0.696669 0.000023 + 6 0.000000 -0.003029 -0.009506 -0.134751 -0.017676 -0.028611 -0.134765 -0.368333 -0.696671 0.000005 + 7 0.000000 -0.003029 -0.009506 -0.134751 -0.017676 -0.028611 -0.134765 -0.368333 -0.696671 0.000001 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -208.9491641374 + E2 (Non-variational): -0.6966712883 + E2 (Variational): -0.6966712813 + Total energy: -209.6458354187 + Residual norm: 0.0000002301 + Reference weight: 0.81317 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0381171368 + One Inactive Excited: -0.2695160171 + Two Inactive Excited: -0.3890381345 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +AIVX 2 Mu2.0003 In1.009 Se2.017 1.70038202 -0.04962361 0.02887746 -0.00143300 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N C1 C2 H0 H1 H2 + 1s 1.9994 2.0019 2.0012 0.6907 0.8277 0.8344 + 2s 1.5142 1.4126 1.4413 -0.0146 0.0138 0.0238 + 2px 1.5636 1.0031 1.0313 0.0337 0.0161 0.0181 + 2pz 1.0456 0.7649 0.9210 -0.0012 -0.0009 -0.0024 + 2py 1.0014 0.8394 0.8591 0.0033 -0.0032 0.0002 + 3s -0.0264 -0.0194 -0.0163 -0.0037 -0.0053 -0.0053 + 3px -0.0127 -0.0123 -0.0052 0.0020 -0.0006 0.0012 + 3pz -0.0103 0.0248 0.0144 0.0001 -0.0060 -0.0043 + 3py -0.0496 0.0221 -0.0053 -0.0028 -0.0079 -0.0050 + 4s -0.0017 0.0004 0.0014 0.0000 0.0000 0.0000 + 3d2+ 0.0083 0.0041 -0.0042 0.0000 0.0000 0.0000 + 3d1+ 0.0143 0.0491 0.0202 0.0000 0.0000 0.0000 + 3d0 0.0323 0.0028 -0.0116 0.0000 0.0000 0.0000 + 3d1- 0.0202 0.0115 -0.0068 0.0000 0.0000 0.0000 + 3d2- 0.0403 0.0163 0.0296 0.0000 0.0000 0.0000 + 4px 0.0069 0.0048 0.0044 0.0000 0.0000 0.0000 + 4pz 0.0007 -0.0060 -0.0052 0.0000 0.0000 0.0000 + 4py 0.0083 -0.0071 -0.0045 0.0000 0.0000 0.0000 + 4d2+ -0.0020 0.0074 0.0003 0.0000 0.0000 0.0000 + 4d1+ 0.0044 0.0005 -0.0014 0.0000 0.0000 0.0000 + 4d0 0.0105 -0.0054 -0.0008 0.0000 0.0000 0.0000 + 4d1- 0.0078 -0.0018 -0.0167 0.0000 0.0000 0.0000 + 4d2- 0.0144 -0.0013 -0.0014 0.0000 0.0000 0.0000 + Total 7.1899 6.1122 6.2448 0.7075 0.8336 0.8606 + + N-E -0.1899 -0.1122 -0.2448 0.2925 0.1664 0.1394 + + Total electronic charge= 36.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.7698 Total= 1.7698 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 1.1219 + XX= -34.7143 XY= 0.0000 XZ= 0.0000 YY= -27.1740 + YZ= 0.0000 ZZ= -24.2824 + In traceless form (Debye*Ang) + XX= -8.9861 XY= 0.0000 XZ= 0.0000 YY= 2.3243 + YZ= 0.0000 ZZ= 6.6617 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -209.64583542 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 15.82 1.84 + CASPT2 equations 82.95 5.36 + Properties 5.89 0.37 + Gradient/MS coupling 0.00 0.00 + Total time 104.66 7.57 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 22200 00 0.140484 0.019736 + 11 ( 3:1: 4/ 1) 22000 20 -0.960343 0.922260 + 13 ( 3:1: 6/ 1) 22000 02 0.071470 0.005108 + 18 ( 3:1: 5/ 2) 2ud00 ud -0.127944 0.016370 + 29 ( 3:1: 4/ 4) 20200 20 0.052592 0.002766 + 41 ( 3:1: 4/ 6) 02200 20 0.056635 0.003207 + 45 ( 4:1: 2/ 1) 2uu00 dd 0.053489 0.002861 + 47 ( 4:1: 2/ 2) u2u00 dd 0.070537 0.004975 + 141 ( 6:1: 12/ 1) 20000 22 0.095597 0.009139 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 260 2641153 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:43:30 2016 /rc=0 --- +--- Module caspt2 spent 11 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:43:31 2016 /rc=0 --- +--- Module auto spent 1 minute and 21 seconds diff --git a/test/examples/test901.input.out b/test/examples/test901.input.out new file mode 100644 index 0000000000000000000000000000000000000000..70a8dc102c62a2fd323b028c9dae3f1655ca97c4 --- /dev/null +++ b/test/examples/test901.input.out @@ -0,0 +1,2604 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test901.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test901.input.22575 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:43:31 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + N2 + Symmetry + x y z + Basis set + N.ANO-L...5s3p2d1f. + N 1.03224 0.00000 0.00000 + End of basis + NOGUess + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END + Title + N2 + ITERATIONS + 50 + Occupied + 3 2 1 0 1 0 0 0 + &RASSCF &END + TITLE + N2 + SYMMETRY + 1 + SPIN + 1 + NACTEL + 4 0 0 + FROZEN + 0 0 0 0 0 0 0 0 + INACTIVE + 3 2 0 0 0 0 0 0 + RAS1 + 0 0 0 0 0 0 0 0 + RAS2 + 0 0 1 1 1 1 0 0 + RAS3 + 0 0 0 0 0 0 0 0 + ITERations + 50,25 + CIMX + 25 + LUMORB + >>export MOLCAS_NOCHECK=HSTAT + &MCKINLEY &END + show + Perturbation + Hessian + NoMCLR + >>export MOLCAS_NOCHECK=HARM_FREQ,IR_INTENSITIES,POLARIZABILITIES + &MCLR &END + print + 255 + lowmem + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:43:32 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:43:32 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + N2 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:N.ANO-L...5S3P2D1F...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 5 X + p 9 3 X + d 4 2 X + f 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 N 1.032240 0.000000 0.000000 0.546238 0.000000 0.000000 + 2 N -1.032240 0.000000 0.000000 -0.546238 0.000000 0.000000 + + + Nuclear Potential Energy 23.73479036 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 14 14 7 7 7 7 3 3 + +--- Stop Module: seward at Fri Oct 7 14:43:33 2016 /rc=0 --- +--- Start Module: scf at Fri Oct 7 14:43:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:43:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + N2 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:43:32 2016 + + + Title: + N2 + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.54624 0.00000 0.00000 + 2 N -0.54624 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 23.734790 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 3 2 1 0 1 0 0 0 + Secondary orbitals 11 12 6 7 6 7 3 3 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 14 14 7 7 7 7 3 3 + Number of basis functions 14 14 7 7 7 7 3 3 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -99.68600826 -206.35884398 82.93804537 0.00E+00 0.57E+00* 0.12E+01* 0.97E+01 0.65E+02 NoneDa 0. + 2 -97.84487505 -153.82794567 32.24828026 0.18E+01* 0.42E+00* 0.39E+00* 0.54E+01 0.36E+02 Damp 0. + 3 -108.87071014 -196.75153208 64.14603158 -0.11E+02* 0.16E+00* 0.13E+00* 0.43E+01 0.37E+02 Damp 0. + 4 -108.98394278 -193.95030868 61.23157554 -0.11E+00* 0.35E-01* 0.35E-01* 0.77E+00 0.70E+00 Damp 0. + 5 -108.98988044 -194.62948085 61.90481005 -0.59E-02* 0.13E-01* 0.35E-01* 0.15E+00 0.23E+00 QNRc2D 0. + 6 -108.99031316 -194.44442073 61.71931721 -0.43E-03* 0.26E-02* 0.26E-02* 0.22E-01 0.69E-02 QNRc2D 0. + 7 -108.99034632 -194.47872061 61.75358394 -0.33E-04* 0.86E-03* 0.42E-03* 0.37E-02 0.72E-02 QNRc2D 0. + 8 -108.99034779 -194.48156277 61.75642463 -0.15E-05* 0.88E-04* 0.30E-04 0.42E-03 0.22E-03 QNRc2D 0. + 9 -108.99034780 -194.48160807 61.75646991 -0.12E-07* 0.59E-05 0.22E-05 0.49E-04 0.10E-03 QNRc2D 0. + 10 -108.99034780 -194.48160600 61.75646784 -0.64E-10 0.38E-06 0.20E-06 0.14E-04 0.13E-04 QNRc2D 0. + + Convergence after 10 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -108.9903477983 + One-electron energy -194.4816060020 + Two-electron energy 61.7564678448 + Nuclear repulsion energy 23.7347903588 + Kinetic energy (interpolated) 108.8439777410 + Virial theorem 1.0013447695 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000001954 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 4 5 6 7 + Energy -15.6835 -1.4753 -0.6347 0.1150 0.2300 0.4197 0.5851 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 N 1s -0.9999 -0.0645 0.0384 -0.0218 -0.2800 0.0000 0.4677 + 2 N 2s -0.0024 0.7029 0.5332 -0.1758 -1.2783 0.0000 1.8430 + 3 N 3s 0.0005 -0.0690 0.1054 0.5251 -0.2832 0.0000 0.3793 + 4 N 4s 0.0001 0.0097 -0.0147 0.5152 0.1893 0.0000 -0.6449 + 5 N 5s 0.0001 0.0083 -0.0105 0.1470 0.0772 0.0000 -0.2852 + 6 N 2px 0.0006 -0.2974 0.7912 -0.2678 -1.8820 0.0000 2.2944 + 7 N 3px -0.0020 0.1337 -0.1582 -0.0690 -3.3477 0.0000 3.5239 + 8 N 4px 0.0010 -0.0352 0.0204 0.0214 -0.8287 0.0000 0.7537 + 9 N 3d0 0.0000 -0.0168 0.0118 0.0024 -0.2790 0.4482 0.7877 + 10 N 4d0 -0.0005 0.0154 -0.0156 -0.0049 -0.2883 0.4857 0.7748 + 11 N 3d2+ 0.0000 0.0291 -0.0205 -0.0041 0.4833 0.2588 -1.3643 + 12 N 4d2+ 0.0008 -0.0266 0.0270 0.0085 0.4994 0.2804 -1.3420 + 13 N 4f1+ 0.0000 0.0049 -0.0028 -0.0028 0.0355 0.0047 -0.0660 + 14 N 4f3+ 0.0000 -0.0064 0.0036 0.0036 -0.0459 0.0036 0.0852 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 3 4 + Energy -15.6799 -0.7776 0.1176 0.3423 + Occ. No. 2.0000 2.0000 0.0000 0.0000 + + 1 N 1s -1.0018 0.0023 0.0892 -0.1190 + 2 N 2s -0.0092 0.8886 1.4350 -5.3888 + 3 N 3s -0.0033 -0.0591 2.1298 -13.6499 + 4 N 4s -0.0002 -0.0435 0.9056 -8.1036 + 5 N 5s 0.0001 -0.0058 0.0140 -1.1333 + 6 N 2px 0.0050 0.4401 -0.0438 -1.0233 + 7 N 3px 0.0008 -0.0160 -1.2468 3.1475 + 8 N 4px -0.0004 -0.0001 -0.7005 2.6259 + 9 N 3d0 0.0010 0.0107 0.1208 -0.6605 + 10 N 4d0 0.0000 0.0012 0.0295 -0.3623 + 11 N 3d2+ -0.0018 -0.0185 -0.2093 1.1440 + 12 N 4d2+ 0.0001 -0.0021 -0.0511 0.6275 + 13 N 4f1+ -0.0004 -0.0007 -0.0378 0.1247 + 14 N 4f3+ 0.0005 0.0009 0.0488 -0.1610 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 2 + Energy -0.6167 0.1458 + Occ. No. 2.0000 0.0000 + + 1 N 2py -0.8328 0.0045 + 2 N 3py 0.0752 -0.6622 + 3 N 4py 0.0082 -0.3332 + 4 N 3d2- 0.0799 -0.0343 + 5 N 4d2- -0.0001 -0.0237 + 6 N 4f3- -0.0138 -0.0082 + 7 N 4f1- 0.0036 0.0021 + + Molecular orbitals for symmetry species 4: b1g + + Orbital 1 2 + Energy 0.1378 0.3112 + Occ. No. 0.0000 0.0000 + + 1 N 2py -1.8738 2.4564 + 2 N 3py -1.6155 4.5561 + 3 N 4py -0.2964 0.9206 + 4 N 3d2- 0.0838 -0.9765 + 5 N 4d2- 0.1281 -0.9312 + 6 N 4f3- 0.0043 0.0628 + 7 N 4f1- -0.0011 -0.0162 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 2 + Energy -0.6167 0.1458 + Occ. No. 2.0000 0.0000 + + 1 N 2pz -0.8328 0.0045 + 2 N 3pz 0.0752 -0.6622 + 3 N 4pz 0.0082 -0.3332 + 4 N 3d1+ 0.0799 -0.0343 + 5 N 4d1+ -0.0001 -0.0237 + 6 N 4f0 0.0087 0.0052 + 7 N 4f2+ -0.0113 -0.0067 + + Molecular orbitals for symmetry species 6: b2g + + Orbital 1 2 + Energy 0.1378 0.3112 + Occ. No. 0.0000 0.0000 + + 1 N 2pz -1.8738 2.4564 + 2 N 3pz -1.6155 4.5561 + 3 N 4pz -0.2964 0.9206 + 4 N 3d1+ 0.0838 -0.9765 + 5 N 4d1+ 0.1281 -0.9312 + 6 N 4f0 -0.0027 -0.0397 + 7 N 4f2+ 0.0035 0.0513 + + Molecular orbitals for symmetry species 7: b3g + + Orbital 1 + Energy 0.4197 + Occ. No. 0.0000 + + 1 N 3d1- -0.5176 + 2 N 4d1- -0.5608 + 3 N 4f2- -0.0059 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N + 1s 2.0019 + 2s 1.6621 + 2px 1.1591 + 2pz 0.9657 + 2py 0.9657 + 3s 0.0633 + 3px 0.0857 + 3pz -0.0085 + 3py -0.0085 + 4s -0.0013 + 3d2+ 0.0115 + 3d1+ 0.0369 + 3d0 0.0038 + 3d1- 0.0000 + 3d2- 0.0369 + 4px -0.0028 + 4pz 0.0013 + 4py 0.0013 + 5s 0.0014 + 4d2+ 0.0109 + 4d1+ 0.0000 + 4d0 0.0036 + 4d1- 0.0000 + 4d2- 0.0000 + 4f3+ 0.0005 + 4f2+ 0.0029 + 4f1+ 0.0003 + 4f0 0.0017 + 4f1- 0.0003 + 4f2- 0.0000 + 4f3- 0.0044 + Total 7.0000 + + N-E 0.0000 + + Total electronic charge= 14.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + N + Nuclear 7.0000 + Electronic -7.0000 + + Total 0.0000 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + N :E N :x 3.000 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 3.885 lone pair electrons. + NBO located 6.000 electrons involved in 1 bonds. + The remaining 0.115 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -11.6786 XY= 0.0000 XZ= 0.0000 YY= -10.3666 + YZ= 0.0000 ZZ= -10.3666 + In traceless form (Debye*Ang) + XX= -1.3121 XY= 0.0000 XZ= 0.0000 YY= 0.6560 + YZ= 0.0000 ZZ= 0.6560 +--- Stop Module: scf at Fri Oct 7 14:43:35 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:43:35 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:43:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + N2 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:43:32 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 N 0.54624 0.00000 0.00000 + 2 N -0.54624 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 23.734790 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 4 + Number of secondary orbitals 53 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 3 2 0 0 0 0 0 0 + Active orbitals 0 0 1 1 1 1 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 0 1 1 1 1 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 11 12 6 6 6 6 3 3 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 14 14 7 7 7 7 3 3 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 9 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 8 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 25 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 4 1 -109.01914466 0.00E+00 -0.53E+00* 1 2 4 -0.22E-01* 0.00 0.00 SX NO 0.00 + 2 1 4 1 -109.07967907 -0.61E-01* 0.17E-01 1 5 5 0.26E-01* 0.00 0.00 SX NO 0.00 + 3 1 4 1 -109.08112596 -0.14E-02* -0.68E-02 2 7 2 0.92E-02* 0.00 0.00 SX NO 0.00 + 4 1 4 1 -109.08131044 -0.18E-03* -0.25E-02 1 4 3 0.30E-02* 0.00 0.00 SX NO 0.00 + 5 1 4 1 -109.08133151 -0.21E-04* -0.11E-02 3 8 1 0.93E-03* 0.00 1.44 LS YES 0.00 + 6 1 4 1 -109.08133362 -0.21E-05* -0.54E-03 3 9 1 -0.75E-03* 0.00 0.99 QN YES 0.00 + 7 1 3 1 -109.08133456 -0.94E-06* -0.42E-04 2 7 2 -0.15E-03* 0.00 0.86 QN YES 0.00 + 8 1 3 1 -109.08133460 -0.40E-07* 0.95E-05 2 7 2 -0.20E-04 0.00 1.07 QN YES 0.00 + 9 1 3 1 -109.08133460 -0.86E-09 -0.41E-05 3 7 1 0.36E-05 0.00 1.18 QN YES 0.00 + Convergence after 9 iterations + 10 1 3 1 -109.08133460 -0.46E-10 -0.41E-05 2 13 1 0.46E-06 0.00 1.18 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -109.081335 + conf/sym 3 4 5 6 Coeff Weight + 2 2 0 2 0 0.96884 0.93864 + 3 2 0 0 2 -0.13363 0.01786 + 4 0 2 2 0 -0.13363 0.01786 + 6 u d u d -0.14390 0.02071 + + Natural orbitals and occupation numbers for root 1 + sym 3: 1.936881 + sym 4: 0.063119 + sym 5: 1.936881 + sym 6: 0.063119 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 4 + Number of secondary orbitals 53 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 3 2 0 0 0 0 0 0 + Active orbitals 0 0 1 1 1 1 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 0 1 1 1 1 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 11 12 6 6 6 6 3 3 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 14 14 7 7 7 7 3 3 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 8 + Number of determinants 9 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -109.08133460 + RASSCF energy for state 1 -109.08133460 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.687E-05 + Max non-diagonal density matrix element -0.414E-05 + Maximum BLB matrix element 0.463E-06 + (orbital pair 2, 13 in symmetry 1) + Norm of electronic gradient 0.143E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -109.08133460 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 + Energy -15.6528 -1.4627 -0.6200 0.1161 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 N 1s -0.9999 -0.0650 0.0390 -0.0240 + 2 N 2s -0.0026 0.7021 0.5344 -0.1883 + 3 N 3s 0.0006 -0.0680 0.1109 0.5198 + 4 N 4s 0.0000 0.0090 -0.0147 0.5190 + 5 N 5s 0.0002 0.0087 -0.0110 0.1488 + 6 N 2px 0.0005 -0.2980 0.7924 -0.2862 + 7 N 3px -0.0020 0.1333 -0.1522 -0.0948 + 8 N 4px 0.0011 -0.0344 0.0180 0.0155 + 9 N 3d0 0.0000 -0.0171 0.0128 0.0000 + 10 N 4d0 -0.0005 0.0152 -0.0153 -0.0068 + 11 N 3d2+ 0.0001 0.0296 -0.0221 0.0001 + 12 N 4d2+ 0.0008 -0.0263 0.0265 0.0118 + 13 N 4f1+ 0.0000 0.0051 -0.0029 -0.0026 + 14 N 4f3+ 0.0000 -0.0066 0.0037 0.0033 + + + + Molecular orbitals for symmetry species 2: b3u + + + Orbital 1 2 3 + Energy -15.6493 -0.7652 0.1187 + Occ. No. 2.0000 2.0000 0.0000 + + 1 N 1s -1.0017 0.0026 0.0901 + 2 N 2s -0.0091 0.8922 1.4435 + 3 N 3s -0.0029 -0.0546 2.1355 + 4 N 4s -0.0002 -0.0457 0.9049 + 5 N 5s 0.0001 -0.0062 0.0131 + 6 N 2px 0.0049 0.4365 -0.0441 + 7 N 3px 0.0006 -0.0131 -1.2480 + 8 N 4px -0.0004 -0.0007 -0.7013 + 9 N 3d0 0.0010 0.0115 0.1206 + 10 N 4d0 0.0000 0.0014 0.0289 + 11 N 3d2+ -0.0018 -0.0199 -0.2089 + 12 N 4d2+ 0.0001 -0.0024 -0.0501 + 13 N 4f1+ -0.0004 -0.0009 -0.0379 + 14 N 4f3+ 0.0005 0.0011 0.0490 + + + + Molecular orbitals for symmetry species 3: b2u + + + Orbital 1 2 + Energy 0.0000 0.1456 + Occ. No. 1.9369 0.0000 + + 1 N 2py -0.8389 -0.0039 + 2 N 3py 0.0894 -0.6608 + 3 N 4py 0.0028 -0.3340 + 4 N 3d2- 0.0716 -0.0317 + 5 N 4d2- -0.0028 -0.0218 + 6 N 4f3- -0.0122 -0.0084 + 7 N 4f1- 0.0032 0.0022 + + + + Molecular orbitals for symmetry species 4: b1g + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0631 + + 1 N 2py -1.1603 + 2 N 3py 0.2024 + 3 N 4py -0.0260 + 4 N 3d2- 0.0237 + 5 N 4d2- 0.0148 + 6 N 4f3- 0.0214 + 7 N 4f1- -0.0055 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0000 0.1456 + Occ. No. 1.9369 0.0000 + + 1 N 2pz -0.8389 -0.0039 + 2 N 3pz 0.0894 -0.6608 + 3 N 4pz 0.0028 -0.3340 + 4 N 3d1+ 0.0716 -0.0317 + 5 N 4d1+ -0.0028 -0.0218 + 6 N 4f0 0.0077 0.0053 + 7 N 4f2+ -0.0100 -0.0069 + + + + Molecular orbitals for symmetry species 6: b2g + + + Orbital 1 + Energy 0.0000 + Occ. No. 0.0631 + + 1 N 2pz -1.1603 + 2 N 3pz 0.2024 + 3 N 4pz -0.0260 + 4 N 3d1+ 0.0237 + 5 N 4d1+ 0.0148 + 6 N 4f0 -0.0135 + 7 N 4f2+ 0.0175 + + Von Neumann Entropy (Root 1) = 0.40431 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + N + 1s 2.0019 + 2s 1.6646 + 2px 1.1569 + 2pz 0.9698 + 2py 0.9698 + 3s 0.0649 + 3px 0.0831 + 3pz -0.0053 + 3py -0.0053 + 4s -0.0012 + 3d2+ 0.0119 + 3d1+ 0.0312 + 3d0 0.0040 + 3d1- 0.0000 + 3d2- 0.0312 + 4px -0.0029 + 4pz 0.0006 + 4py 0.0006 + 5s 0.0015 + 4d2+ 0.0108 + 4d1+ -0.0007 + 4d0 0.0036 + 4d1- 0.0000 + 4d2- -0.0007 + 4f3+ 0.0006 + 4f2+ 0.0027 + 4f1+ 0.0003 + 4f0 0.0016 + 4f1- 0.0003 + 4f2- 0.0000 + 4f3- 0.0041 + Total 7.0000 + + N-E 0.0000 + + Total electronic charge= 14.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -11.8938 XY= 0.0000 XZ= 0.0000 YY= -10.1447 + YZ= 0.0000 ZZ= -10.1447 + In traceless form (Debye*Ang) + XX= -1.7492 XY= 0.0000 XZ= 0.0000 YY= 0.8746 + YZ= 0.0000 ZZ= 0.8746 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + N + Nuclear 7.0000 + Electronic -7.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + N :E N :x 2.937 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 3.887 lone pair electrons. + NBO located 5.874 electrons involved in 1 bonds. + The remaining 0.240 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:43:37 2016 /rc=0 --- +*** +--- Start Module: mckinley at Fri Oct 7 14:43:38 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCKINLEY with 2000 MB of memory + at 14:43:38 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient or Hessian: .100E-06 + + The Renormalization Contribution + + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + 0.00000000 + The Kinetic Energy Contribution + + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + -1.66198753 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + 2.43133551 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + 2.43133551 + The Nuclear Attraction Contribution + + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + -16.3283786 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + 25.73097672 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + 25.73097672 + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + -15.1380949 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + 22.09074406 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + 22.09074406 + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + 11.13766205 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + -5.56883102 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + -5.56883102 + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + -4.00043282 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + 16.52191303 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + 16.52191303 + OVRGRD : 0.941501966960288 + oper: 7.53507846585349 + Dens: 1977.39313280627 + OVRGRD +oper: 0.000000000 + OVRGRD +oper: 0.000000000 + OVRGRD +oper: 6.824866025 + OVRGRD +oper: 0.000000000 + OVRGRD +oper: 6.824866025 + KNEGRD : -2.25943347443614 + oper: 47.3975458195369 + Dens: 23.2356539190127 + KNEGRD +oper: 0.000000000 + KNEGRD +oper: 0.000000000 + KNEGRD +oper: 46.79200800 + KNEGRD +oper: 0.000000000 + KNEGRD +oper: 46.79200800 + NAGRD : 30.8799639068707 + oper: 999.785871230781 + Dens: 23.2356539190127 + NAGRD +oper: 0.000000000 + NAGRD +oper: 0.000000000 + NAGRD +oper: 792.3385377 + NAGRD +oper: 0.000000000 + NAGRD +oper: 792.3385377 + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + jDisp= 1 + + Fock1 + + jIrrep,kIrrep= 0 0 +ipAct: 307.4264404 + jIrrep,kIrrep= 1 1 +ipAct: 3296.620017 + jIrrep,kIrrep= 2 2 +ipAct: 3307.623150 + jIrrep,kIrrep= 3 3 +ipAct: 3478.717362 + jIrrep,kIrrep= 4 4 +ipAct: 3489.720489 + jIrrep,kIrrep= 5 5 +ipAct: 3660.814879 + jIrrep,kIrrep= 6 6 +ipAct: 3663.041351 + jIrrep,kIrrep= 7 7 +ipAct: 3671.754471 + + Fock2 + + jIrrep,kIrrep= 0 0 +ipIn: 1913.329451 + jIrrep,kIrrep= 1 1 +ipIn: 22533.97444 + jIrrep,kIrrep= 2 2 +ipIn: 22609.65841 + jIrrep,kIrrep= 3 3 +ipIn: 23924.56577 + jIrrep,kIrrep= 4 4 +ipIn: 24000.24975 + jIrrep,kIrrep= 5 5 +ipIn: 25315.16100 + jIrrep,kIrrep= 6 6 +ipIn: 25323.76847 + jIrrep,kIrrep= 7 7 +ipIn: 25392.66539 + + Fock Tot + + jIrrep,kIrrep= 0 0 +ipOut1: 5215.609256 + jIrrep,kIrrep= 1 1 +ipOut1: 67665.72775 + jIrrep,kIrrep= 2 2 +ipDisp3: 6.837041995 + jIrrep,kIrrep= 2 2 +ipOut1: 67727.51710 + jIrrep,kIrrep= 3 3 +ipDisp3: 0.6144589886E-03 + jIrrep,kIrrep= 3 3 +ipOut1: 67729.82193 + jIrrep,kIrrep= 4 4 +ipDisp3: 6.837041995 + jIrrep,kIrrep= 4 4 +ipOut1: 67791.61128 + jIrrep,kIrrep= 5 5 +ipDisp3: 0.6144589886E-03 + jIrrep,kIrrep= 5 5 +ipOut1: 67793.91611 + jIrrep,kIrrep= 6 6 +ipOut1: 67793.91611 + jIrrep,kIrrep= 7 7 +ipOut1: 67793.91611 + +TOTAL: 67793.91611 +INACTIVE: 25392.66539 + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + jDisp= 2 + + Fock1 + + jIrrep,kIrrep= 0 1 +ipAct: 0.000000000 + + ipDisp(jDisp),ip(jIrrep)= 724 0 + + ipDisp + mat. size = 14x 14 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.2099754602E-31 +ipCM(kIrrep): 131.8289482 +ipCM(jIrrep): 5129.696926 + jIrrep,kIrrep= 1 0 +ipAct: 0.1960589041E-27 + jIrrep,kIrrep= 2 3 +ipAct: 0.1960589041E-27 + + ipDisp(jDisp),ip(jIrrep)= 724 196 + + ipDisp + mat. size = 7x 7 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.1970648318E-32 +ipCM(kIrrep): 8.436054283 +ipCM(jIrrep): 241.6789366 + jIrrep,kIrrep= 3 2 +ipAct: 0.1962444841E-27 + jIrrep,kIrrep= 4 5 +ipAct: 0.1962444841E-27 + + ipDisp(jDisp),ip(jIrrep)= 724 245 + + ipDisp + mat. size = 7x 7 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.1490814275E-32 +ipCM(kIrrep): 8.436054283 +ipCM(jIrrep): 241.6789366 + jIrrep,kIrrep= 5 4 +ipAct: 0.1966524194E-27 + jIrrep,kIrrep= 6 7 +ipAct: 0.1966524194E-27 + + ipDisp(jDisp),ip(jIrrep)= 724 294 + + ipDisp + mat. size = 3x 3 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 +ipDisp: 0.1413749378E-34 +ipCM(kIrrep): 2.330104630 +ipCM(jIrrep): 9.278684381 + jIrrep,kIrrep= 7 6 +ipAct: 0.1966524711E-27 + + Fock2 + + jIrrep,kIrrep= 0 1 +ipIn: 0.000000000 + jIrrep,kIrrep= 1 0 +ipIn: 0.1153198065E-27 + jIrrep,kIrrep= 2 3 +ipIn: 0.1153198065E-27 + jIrrep,kIrrep= 3 2 +ipIn: 0.1153447619E-27 + jIrrep,kIrrep= 4 5 +ipIn: 0.1153447619E-27 + jIrrep,kIrrep= 5 4 +ipIn: 0.1153698511E-27 + jIrrep,kIrrep= 6 7 +ipIn: 0.1153698511E-27 + jIrrep,kIrrep= 7 6 +ipIn: 0.1153699085E-27 + + Fock Tot + + jIrrep,kIrrep= 0 1 +ipOut1: 0.7694948545E-30 + jIrrep,kIrrep= 1 0 +ipOut1: 0.5191551171E-28 + jIrrep,kIrrep= 2 3 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 2 3 +ipOut1: 0.5191551204E-28 + jIrrep,kIrrep= 3 2 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 3 2 +ipOut1: 0.5193876967E-28 + jIrrep,kIrrep= 4 5 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 4 5 +ipOut1: 0.5193877018E-28 + jIrrep,kIrrep= 5 4 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 5 4 +ipOut1: 0.5196302108E-28 + jIrrep,kIrrep= 6 7 +ipOut1: 0.5196302108E-28 + jIrrep,kIrrep= 7 6 +ipOut1: 0.5196302108E-28 + +TOTAL: 0.5196302108E-28 +INACTIVE: 0.1153699085E-27 + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + jDisp= 3 + + Fock1 + + jIrrep,kIrrep= 0 2 +ipAct: 0.000000000 + jIrrep,kIrrep= 1 3 +ipAct: 0.000000000 + + ipDisp(jDisp),ip(jIrrep)= 1416 0 + + ipDisp + mat. size = 7x 14 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.2950094593E-32 +ipCM(kIrrep): 131.8289482 +ipCM(jIrrep): 8.436054283 + jIrrep,kIrrep= 2 0 +ipAct: 0.6800429839E-31 + + ipDisp(jDisp),ip(jIrrep)= 1416 98 + + ipDisp + mat. size = 7x 14 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.2941294002E-32 +ipCM(kIrrep): 5129.696926 +ipCM(jIrrep): 241.6789366 + jIrrep,kIrrep= 3 1 +ipAct: 0.2466184730E-29 + jIrrep,kIrrep= 4 6 +ipAct: 0.2466184730E-29 + jIrrep,kIrrep= 5 7 +ipAct: 0.2466184730E-29 + + ipDisp(jDisp),ip(jIrrep)= 1416 196 + + ipDisp + mat. size = 3x 7 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.2785291272E-33 +ipCM(kIrrep): 8.436054283 +ipCM(jIrrep): 2.330104630 + jIrrep,kIrrep= 6 4 +ipAct: 0.2466678876E-29 + + ipDisp(jDisp),ip(jIrrep)= 1416 217 + + ipDisp + mat. size = 3x 7 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.2612863449E-33 +ipCM(kIrrep): 241.6789366 +ipCM(jIrrep): 9.278684381 + jIrrep,kIrrep= 7 5 +ipAct: 0.2529459587E-29 + + Fock2 + + jIrrep,kIrrep= 0 2 +ipIn: 0.000000000 + jIrrep,kIrrep= 1 3 +ipIn: 0.000000000 + jIrrep,kIrrep= 2 0 +ipIn: 0.7625209539E-31 + jIrrep,kIrrep= 3 1 +ipIn: 0.1801603062E-27 + jIrrep,kIrrep= 4 6 +ipIn: 0.1801603062E-27 + jIrrep,kIrrep= 5 7 +ipIn: 0.1801603062E-27 + jIrrep,kIrrep= 6 4 +ipIn: 0.1801603516E-27 + jIrrep,kIrrep= 7 5 +ipIn: 0.1801653963E-27 + + Fock Tot + + jIrrep,kIrrep= 0 2 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 0 2 +ipOut1: 0.9968526167E-32 + jIrrep,kIrrep= 1 3 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 1 3 +ipOut1: 0.1028023086E-31 + jIrrep,kIrrep= 2 0 +ipOut1: 0.2425697992E-31 + jIrrep,kIrrep= 3 1 +ipOut1: 0.1290093319E-30 + jIrrep,kIrrep= 4 6 +ipOut1: 0.1290093319E-30 + jIrrep,kIrrep= 5 7 +ipOut1: 0.1290093319E-30 + jIrrep,kIrrep= 6 4 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 6 4 +ipOut1: 0.1290465489E-30 + jIrrep,kIrrep= 7 5 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 7 5 +ipOut1: 0.1290467710E-30 + +TOTAL: 0.1290467710E-30 +INACTIVE: 0.1801653963E-27 + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + jDisp= 4 + + Fock1 + + jIrrep,kIrrep= 0 3 +ipAct: 0.000000000 + jIrrep,kIrrep= 1 2 +ipAct: 0.000000000 + + ipDisp(jDisp),ip(jIrrep)= 2043 0 + + ipDisp + mat. size = 7x 14 + 0.08887881 0.33025614 -0.11655096 -0.07369328 0.11374597 -0.45541977 0.08726685 0.15539537 -0.00034859 0.13713856 + 0.76520434 0.07584802 0.06683023 -0.89957918 + 0.06599427 0.22226563 0.07514708 -0.06396624 -0.11939542 0.10097146 -0.14884039 0.00926593 0.13040569 0.03676493 + -0.30031884 0.35374200 -0.12118720 0.65497183 + -0.13026504 -0.21231039 0.21313815 0.00340374 0.00953198 0.19336079 0.00028353 -0.09998318 -0.14423540 -0.00009939 + -0.09331419 -0.29709536 0.17294477 -0.33347484 + -0.31101967 -0.57116611 0.54744547 -0.30185894 -0.14382671 0.44345567 -0.49037833 0.35127826 -0.25719414 -0.16019635 + -0.75922204 0.46412635 0.19665962 0.83434443 + -0.06473742 -0.26427628 -0.02453726 0.25377693 -0.03693444 -0.40724082 0.09615482 -0.14890279 -0.17389051 -0.08930790 + 0.49871030 -0.38920934 0.01180952 -0.81670413 + 0.53133526 0.43626923 -0.66847586 0.70523739 -0.33409060 -0.31957830 0.48232798 -0.68840525 0.49677758 -0.11183897 + 0.71556014 -0.55090956 -0.35900871 -0.84056458 + -0.13719025 -0.11264440 0.17260003 -0.18209171 0.08626180 0.08251546 -0.12453655 0.17774528 0.21564989 -0.03613372 + 0.01380297 0.10471074 -0.48105634 -0.22739272 +ipDisp: 12.21526245 +ipCM(kIrrep): 5129.696926 +ipCM(jIrrep): 8.436054283 + jIrrep,kIrrep= 2 1 +ipAct: 1583.303805 + + ipDisp(jDisp),ip(jIrrep)= 2043 98 + + ipDisp + mat. size = 7x 14 + -0.14325424 -0.62013781 0.11182301 0.11694118 -0.16193603 0.67572315 -0.11162036 -0.21628200 0.10479693 -0.17365356 + -0.87078299 -0.07865153 -0.11991121 1.07003196 + -0.04485045 -0.19076376 -0.21545116 0.05247562 0.15883410 -0.10734617 0.20920476 -0.02562439 -0.11575791 0.03065020 + 0.32212559 -0.28003717 0.11474945 -0.67354840 + 0.11248865 0.25070892 -0.14505243 -0.12123848 -0.01688685 -0.22740954 -0.01522233 0.15883105 0.10368109 -0.00484050 + 0.07974282 0.29068524 -0.15114358 0.34156698 + 0.32605931 0.72569687 -0.51411493 0.24817375 0.17995184 -0.71254986 0.46852389 -0.24174370 0.15140696 0.17423075 + 0.91400845 -0.46377746 -0.09290639 -0.83331393 + 0.06163006 0.24396411 0.09787023 -0.23505805 -0.01142329 0.40891339 -0.22910980 0.17014383 0.17209761 0.03115128 + -0.47534617 0.40951901 -0.00761478 0.79129269 + -0.54056891 -0.52732038 0.64826693 -0.66550977 0.31068315 0.49524555 -0.46211997 0.59661879 -0.42341286 0.10291118 + -0.99746739 0.54482003 0.26224974 0.96809265 + 0.13957435 0.13615464 -0.16738192 0.17183348 -0.08021737 -0.12787250 0.11931907 -0.15404610 -0.35411044 0.03693970 + -0.01001983 -0.10400351 0.55025717 0.22871715 +ipDisp: 14.69279051 +ipCM(kIrrep): 131.8289482 +ipCM(jIrrep): 241.6789366 + jIrrep,kIrrep= 3 0 +ipAct: 2208.026207 + jIrrep,kIrrep= 4 7 +ipAct: 2208.026207 + jIrrep,kIrrep= 5 6 +ipAct: 2208.026207 + + ipDisp(jDisp),ip(jIrrep)= 2043 196 + + ipDisp + mat. size = 3x 7 + 0.34463469 -0.06081349 -0.12966213 -0.58812634 0.08863213 -0.05579149 0.91814024 + 0.18971418 0.11347457 -0.14115067 0.08100021 -0.23173713 0.16129004 -0.32417996 + -0.56045936 0.32174454 -0.08967633 0.58374733 -0.47854515 -0.21195099 -0.96231070 +ipDisp: 3.565695387 +ipCM(kIrrep): 241.6789366 +ipCM(jIrrep): 2.330104630 + jIrrep,kIrrep= 6 5 +ipAct: 2318.659977 + + ipDisp(jDisp),ip(jIrrep)= 2043 217 + + ipDisp + mat. size = 3x 7 + -0.38229986 0.03722484 0.17156834 0.60234681 -0.09876118 0.13359669 -0.80037662 + -0.15668967 -0.20871047 0.14863386 -0.09332933 0.27194761 -0.16651533 0.33366269 + 0.49804271 -0.30527979 0.06748642 -0.66640091 0.49079016 0.16158582 0.93889606 +ipDisp: 3.458326219 +ipCM(kIrrep): 8.436054283 +ipCM(jIrrep): 9.278684381 + jIrrep,kIrrep= 7 4 +ipAct: 2335.780933 + + Fock2 + + jIrrep,kIrrep= 0 3 +ipIn: 0.000000000 + jIrrep,kIrrep= 1 2 +ipIn: 0.000000000 + jIrrep,kIrrep= 2 1 +ipIn: 14933.31020 + jIrrep,kIrrep= 3 0 +ipIn: 19270.91797 + jIrrep,kIrrep= 4 7 +ipIn: 19270.91797 + jIrrep,kIrrep= 5 6 +ipIn: 19270.91797 + jIrrep,kIrrep= 6 5 +ipIn: 19992.75451 + jIrrep,kIrrep= 7 4 +ipIn: 20132.06379 + + Fock Tot + + jIrrep,kIrrep= 0 3 +ipDisp3: 0.6466241641E-02 + jIrrep,kIrrep= 0 3 +ipOut1: 0.6705407334 + jIrrep,kIrrep= 1 2 +ipDisp3: 5.995579319 + jIrrep,kIrrep= 1 2 +ipOut1: 39051.69816 + jIrrep,kIrrep= 2 1 +ipOut1: 39140.82178 + jIrrep,kIrrep= 3 0 +ipOut1: 49416.60052 + jIrrep,kIrrep= 4 7 +ipOut1: 49416.60052 + jIrrep,kIrrep= 5 6 +ipOut1: 49416.60052 + jIrrep,kIrrep= 6 5 +ipDisp3: 0.2327670718E-03 + jIrrep,kIrrep= 6 5 +ipOut1: 49416.61684 + jIrrep,kIrrep= 7 4 +ipDisp3: 1.451523809 + jIrrep,kIrrep= 7 4 +ipOut1: 49572.52368 + +TOTAL: 49572.52368 +INACTIVE: 20132.06379 + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + jDisp= 5 + + Fock1 + + jIrrep,kIrrep= 0 4 +ipAct: 0.000000000 + jIrrep,kIrrep= 1 5 +ipAct: 0.000000000 + jIrrep,kIrrep= 2 6 +ipAct: 0.000000000 + jIrrep,kIrrep= 3 7 +ipAct: 0.000000000 + + ipDisp(jDisp),ip(jIrrep)= 2670 0 + + ipDisp + mat. size = 7x 14 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.1900110393E-32 +ipCM(kIrrep): 131.8289482 +ipCM(jIrrep): 8.436054283 + jIrrep,kIrrep= 4 0 +ipAct: 0.5269320298E-31 + + ipDisp(jDisp),ip(jIrrep)= 2670 98 + + ipDisp + mat. size = 7x 14 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.2767430699E-32 +ipCM(kIrrep): 5129.696926 +ipCM(jIrrep): 241.6789366 + jIrrep,kIrrep= 5 1 +ipAct: 0.4359634379E-27 + + ipDisp(jDisp),ip(jIrrep)= 2670 196 + + ipDisp + mat. size = 3x 7 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.4077396416E-33 +ipCM(kIrrep): 8.436054283 +ipCM(jIrrep): 2.330104630 + jIrrep,kIrrep= 6 2 +ipAct: 0.4359643837E-27 + + ipDisp(jDisp),ip(jIrrep)= 2670 217 + + ipDisp + mat. size = 3x 7 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +ipDisp: 0.9490439969E-33 +ipCM(kIrrep): 241.6789366 +ipCM(jIrrep): 9.278684381 + jIrrep,kIrrep= 7 3 +ipAct: 0.4365931427E-27 + + Fock2 + + jIrrep,kIrrep= 0 4 +ipIn: 0.000000000 + jIrrep,kIrrep= 1 5 +ipIn: 0.000000000 + jIrrep,kIrrep= 2 6 +ipIn: 0.000000000 + jIrrep,kIrrep= 3 7 +ipIn: 0.000000000 + jIrrep,kIrrep= 4 0 +ipIn: 0.7885221469E-31 + jIrrep,kIrrep= 5 1 +ipIn: 0.2278142179E-26 + jIrrep,kIrrep= 6 2 +ipIn: 0.2278142236E-26 + jIrrep,kIrrep= 7 3 +ipIn: 0.2278148856E-26 + + Fock Tot + + jIrrep,kIrrep= 0 4 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 0 4 +ipOut1: 0.2691078583E-32 + jIrrep,kIrrep= 1 5 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 1 5 +ipOut1: 0.4882925308E-31 + jIrrep,kIrrep= 2 6 +ipOut1: 0.4882925308E-31 + jIrrep,kIrrep= 3 7 +ipOut1: 0.4882925308E-31 + jIrrep,kIrrep= 4 0 +ipOut1: 0.6215164690E-31 + jIrrep,kIrrep= 5 1 +ipOut1: 0.2413359294E-30 + jIrrep,kIrrep= 6 2 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 6 2 +ipOut1: 0.2413880263E-30 + jIrrep,kIrrep= 7 3 +ipDisp3: 0.000000000 + jIrrep,kIrrep= 7 3 +ipOut1: 0.2413882332E-30 + +TOTAL: 0.2413882332E-30 +INACTIVE: 0.2278148856E-26 + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + jDisp= 6 + + Fock1 + + jIrrep,kIrrep= 0 5 +ipAct: 0.000000000 + jIrrep,kIrrep= 1 4 +ipAct: 0.000000000 + jIrrep,kIrrep= 2 7 +ipAct: 0.000000000 + jIrrep,kIrrep= 3 6 +ipAct: 0.000000000 + + ipDisp(jDisp),ip(jIrrep)= 3297 0 + + ipDisp + mat. size = 7x 14 + 0.08887872 0.33025577 -0.11655107 -0.07369314 0.11374587 -0.45541968 0.08726670 0.15539555 -0.66251119 -0.13425570 + 0.38290385 -0.08084129 0.85430468 -0.28960259 + 0.06599429 0.22226551 0.07514693 -0.06396617 -0.11939539 0.10097156 -0.14884040 0.00926582 0.19488081 -0.32473224 + -0.26309420 0.14503180 -0.60387640 0.28108186 + -0.13026503 -0.21230999 0.21313840 0.00340350 0.00953205 0.19336053 0.00028346 -0.09998305 0.15292990 0.25734198 + 0.07825455 -0.14846168 0.27964949 -0.25082201 + -0.31101962 -0.57116635 0.54744542 -0.30185885 -0.14382687 0.44345557 -0.49037820 0.35127810 0.78610170 -0.32184703 + -0.15687364 0.37079670 -0.85701341 0.01817100 + -0.06473743 -0.26427618 -0.02453726 0.25377695 -0.03693449 -0.40724085 0.09615472 -0.14890267 -0.34495065 0.38171898 + 0.39994886 -0.11726175 0.78781676 -0.21561072 + -0.33604590 -0.27592090 0.42278150 -0.44603134 0.21129725 0.20211941 -0.30505097 0.43538564 0.75962883 -0.37692234 + 0.16740903 0.08997197 -0.92285193 -0.35909690 + 0.43383342 0.35621239 -0.54580840 0.57582415 -0.27278395 -0.26093497 0.39381905 -0.56208046 -0.43689574 0.38381508 + 0.09782680 -0.17549871 0.28421509 -0.23910867 +ipDisp: 12.21524894 +ipCM(kIrrep): 5129.696926 +ipCM(jIrrep): 8.436054283 + jIrrep,kIrrep= 4 1 +ipAct: 1583.301317 + + ipDisp(jDisp),ip(jIrrep)= 3297 98 + + ipDisp + mat. size = 7x 14 + -0.14325420 -0.62013784 0.11182292 0.11694139 -0.16193619 0.67572373 -0.11162052 -0.21628218 0.70172238 0.15494084 + -0.52614825 0.11106229 -1.00607654 0.38361123 + -0.04485043 -0.19076375 -0.21545111 0.05247563 0.15883405 -0.10734648 0.20920455 -0.02562418 -0.22109008 0.22719391 + 0.26131223 -0.16656254 0.62347267 -0.27949285 + 0.11248861 0.25070886 -0.14505250 -0.12123854 -0.01688671 -0.22740952 -0.01522211 0.15883088 -0.12090054 -0.24932034 + -0.04991916 0.14953499 -0.29293396 0.23173607 + 0.32605930 0.72569718 -0.51411471 0.24817358 0.17995186 -0.71254995 0.46852366 -0.24174345 -0.86725907 0.31452769 + 0.32588119 -0.38277665 0.83007961 -0.11837184 + 0.06163005 0.24396426 0.09787020 -0.23505814 -0.01142316 0.40891341 -0.22910972 0.17014380 0.32561340 -0.37022962 + -0.38671379 0.17778183 -0.76426205 0.20519601 + 0.34188578 0.33350793 -0.40999967 0.42090457 -0.19649259 -0.31322141 0.29227041 -0.37733453 -0.96402649 0.36984648 + -0.08033525 -0.09346554 1.01272612 0.30065589 + -0.44137259 -0.43055555 0.52930724 -0.54338599 0.25367158 0.40436713 -0.37731943 0.48713691 0.51179497 -0.37704979 + -0.31934497 0.17864159 -0.33032642 0.36871255 +ipDisp: 14.69279478 +ipCM(kIrrep): 131.8289482 +ipCM(jIrrep): 241.6789366 + jIrrep,kIrrep= 5 0 +ipAct: 2208.024304 + + ipDisp(jDisp),ip(jIrrep)= 3297 196 + + ipDisp + mat. size = 3x 7 + 0.34463525 -0.06081362 -0.12966227 -0.58812680 0.08863244 0.60635149 -0.69168771 + 0.18971390 0.11347461 -0.14115053 0.08100014 -0.23173749 -0.32603053 0.15751745 + -0.56046034 0.32174503 -0.08967656 0.58374717 -0.47854565 -0.42173159 0.89056706 +ipDisp: 3.565700639 +ipCM(kIrrep): 241.6789366 +ipCM(jIrrep): 2.330104630 + jIrrep,kIrrep= 6 3 +ipAct: 2318.658262 + + ipDisp(jDisp),ip(jIrrep)= 3297 217 + + ipDisp + mat. size = 3x 7 + -0.38230005 0.03722493 0.17156831 0.60234736 -0.09876176 -0.59574632 0.55094220 + -0.15668938 -0.20871055 0.14863386 -0.09332917 0.27194788 0.33596777 -0.16181378 + 0.49804320 -0.30527966 0.06748611 -0.66640144 0.49078995 0.44720853 -0.84121410 +ipDisp: 3.458328989 +ipCM(kIrrep): 8.436054283 +ipCM(jIrrep): 9.278684381 + jIrrep,kIrrep= 7 2 +ipAct: 2335.779233 + + Fock2 + + jIrrep,kIrrep= 0 5 +ipIn: 0.000000000 + jIrrep,kIrrep= 1 4 +ipIn: 0.000000000 + jIrrep,kIrrep= 2 7 +ipIn: 0.000000000 + jIrrep,kIrrep= 3 6 +ipIn: 0.000000000 + jIrrep,kIrrep= 4 1 +ipIn: 14933.31139 + jIrrep,kIrrep= 5 0 +ipIn: 19270.92124 + jIrrep,kIrrep= 6 3 +ipIn: 19992.75769 + jIrrep,kIrrep= 7 2 +ipIn: 20132.06690 + + Fock Tot + + jIrrep,kIrrep= 0 5 +ipDisp3: 0.6466241641E-02 + jIrrep,kIrrep= 0 5 +ipOut1: 0.6705411548 + jIrrep,kIrrep= 1 4 +ipDisp3: 5.995579319 + jIrrep,kIrrep= 1 4 +ipOut1: 39051.70199 + jIrrep,kIrrep= 2 7 +ipOut1: 39051.70199 + jIrrep,kIrrep= 3 6 +ipOut1: 39051.70199 + jIrrep,kIrrep= 4 1 +ipOut1: 39140.82562 + jIrrep,kIrrep= 5 0 +ipOut1: 49416.60794 + jIrrep,kIrrep= 6 3 +ipDisp3: 0.2327670718E-03 + jIrrep,kIrrep= 6 3 +ipOut1: 49416.62425 + jIrrep,kIrrep= 7 2 +ipDisp3: 1.451523809 + jIrrep,kIrrep= 7 2 +ipOut1: 49572.53104 + +TOTAL: 49572.53104 +INACTIVE: 20132.06690 + + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + 4.61144627 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + -16.2890816 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + -16.2890816 + ************************* + * * + *Complete static Hessian* + * * + ************************* + + Hessian in Irrep ag + ------------------- + mat. size = 1x 1 + + 0.61101345 + + Hessian in Irrep b3u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b1g + -------------------- + mat. size = 1x 1 + + 0.23283140 + + Hessian in Irrep b1u + -------------------- + mat. size = 1x 1 + + 0.00000000 + + Hessian in Irrep b2g + -------------------- + mat. size = 1x 1 + + 0.23283140 + ************************************************************************************************************************** + * * + * All data is written to disk, and could be accessed through the MCLR or RASSI program. * + * * + ************************************************************************************************************************** +--- Stop Module: mckinley at Fri Oct 7 14:44:07 2016 /rc=0 --- +--- Module mckinley spent 29 seconds +*** +--- Start Module: mclr at Fri Oct 7 14:44:08 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MCLR with 2000 MB of memory + at 14:44:08 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Ordinary integral handling + OrdInt status: non-squared + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 10 + Number of electrons in active shells 4 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 5 + Number of active orbitals 4 + Number of secondary orbitals 53 + Spin quantum number 0.0 + State symmetry 1 + Number of roots 1 + States considered 1 + Weights 1.000 + + Symmetry species 1 2 3 4 5 6 7 8 + Skiped sym. species 0 0 0 0 0 0 0 0 + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 3 2 0 0 0 0 0 0 + Active orbitals 0 0 1 1 1 1 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 0 0 1 1 1 1 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 14 14 7 7 7 7 3 3 + Number of Orbitals 14 14 7 7 7 7 3 3 + Number of configurations 8 4 0 0 0 0 4 4 + Number of combinations 9 4 0 0 0 0 4 4 + Natural orbitals are used in the last CI + RASSCF state energy = -109.0813346040 + Size of explicit Hamiltonian is PCG: 100 + Convergence threshold= 0.00010000 + Max number of iterations in PCG: 200 + + + Perturbation specifications: + ----------------------------- + + Number of perturbations in each symmetry 1 2 2 1 2 1 0 0 + Type of perturbation: Hessian + + Perturbations: + -------------- + + ------------------------------------- + No. Symmetry Center Direction + ------------------------------------- + 1 ag N x + 2 b3u N x + 3 b3u MLTPL 1 X + 4 b2u N y + 5 b2u MLTPL 1 Y + 6 b1g N y + 7 b1u N z + 8 b1u MLTPL 1 Z + 9 b2g N z + ------------------------------------- + + + Linear response function is computed for root no. = 1 + + Transformation of integrals + Process perturbation number 1 + Iteration Delta Res(kappa) Res(CI) + 1 0.0001799 3.9329339 0.1114422 0.0044001 0.9681499 + 2 0.0000065 0.7078999 0.1032131 0.0039402 0.0311975 + 3 0.0000001 0.0419542 0.0045945 0.0000097 0.0005087 + 4 0.0000000 0.0113765 0.0076661 0.0000226 0.0000112 + 5 0.0000000 0.0024947 0.0001054 0.0000000 0.0000005 + 6 0.0000000 0.0003007 0.0000496 0.0000000 0.0000000 + Perturbation no: 1 converged in 6 steps. + + Process perturbation number 2 + Iteration Delta Res(kappa) Res(CI) + Perturbation no: 2 converged in 0 steps. + + Process perturbation number 3 + Iteration Delta Res(kappa) Res(CI) + 1 0.1564054 3.4061509 0.1639396 0.0079368 1.8547395 + 2 0.0239898 0.8021805 0.5125123 0.1504424 0.1352589 + 3 0.0014064 0.2990991 0.0239174 0.0002406 0.0165087 + 4 0.0000523 0.0443644 0.0438644 0.0004322 0.0001902 + 5 0.0000031 0.0095423 0.0010548 0.0000005 0.0000366 + 6 0.0000001 0.0042883 0.0010123 0.0000002 0.0000014 + 7 0.0000000 0.0003049 0.0000156 0.0000000 0.0000000 + Perturbation no: 3 converged in 7 steps. + + Process perturbation number 4 + Iteration Delta Res(kappa) Res(CI) + Perturbation no: 4 converged in 0 steps. + + Process perturbation number 5 + Iteration Delta Res(kappa) Res(CI) + 1 0.0455869 1.5999162 0.0000000 0.0000000 0.5192690 + 2 0.0044300 0.2697902 0.0000000 0.0000000 0.0504616 + 3 0.0010107 0.1294850 0.0000000 0.0000000 0.0115123 + 4 0.0000627 0.0469306 0.0000000 0.0000000 0.0007145 + 5 0.0000070 0.0158683 0.0000000 0.0000000 0.0000792 + 6 0.0000014 0.0076114 0.0000000 0.0000000 0.0000154 + 7 0.0000003 0.0033891 0.0000000 0.0000000 0.0000031 + 8 0.0000000 0.0005889 0.0000000 0.0000000 0.0000002 + Perturbation no: 5 converged in 8 steps. + + Process perturbation number 6 + Iteration Delta Res(kappa) Res(CI) + 1 0.0002052 2.1619306 0.0000000 0.0000000 0.7619609 + 2 0.0000097 0.2384030 0.0000000 0.0000000 0.0358499 + 3 0.0000013 0.1016471 0.0000000 0.0000000 0.0050003 + 4 0.0000005 0.0814707 0.0000000 0.0000000 0.0017988 + 5 0.0000000 0.0140828 0.0000000 0.0000000 0.0000504 + 6 0.0000000 0.0021047 0.0000000 0.0000000 0.0000007 + 7 0.0000000 0.0001778 0.0000000 0.0000000 0.0000000 + Perturbation no: 6 converged in 7 steps. + + Process perturbation number 7 + Iteration Delta Res(kappa) Res(CI) + Perturbation no: 7 converged in 0 steps. + + Process perturbation number 8 + Iteration Delta Res(kappa) Res(CI) + 1 0.0455869 1.5999162 0.0000000 0.0000000 0.5192690 + 2 0.0044300 0.2697902 0.0000000 0.0000000 0.0504616 + 3 0.0010107 0.1294850 0.0000000 0.0000000 0.0115123 + 4 0.0000627 0.0469306 0.0000000 0.0000000 0.0007145 + 5 0.0000070 0.0158683 0.0000000 0.0000000 0.0000792 + 6 0.0000014 0.0076114 0.0000000 0.0000000 0.0000154 + 7 0.0000003 0.0033891 0.0000000 0.0000000 0.0000031 + 8 0.0000000 0.0005889 0.0000000 0.0000000 0.0000002 + Perturbation no: 8 converged in 8 steps. + + Process perturbation number 9 + Iteration Delta Res(kappa) Res(CI) + 1 0.0002052 2.1619321 0.0000000 0.0000000 0.7619625 + 2 0.0000097 0.2384033 0.0000000 0.0000000 0.0358501 + 3 0.0000013 0.1016477 0.0000000 0.0000000 0.0050004 + 4 0.0000005 0.0814712 0.0000000 0.0000000 0.0017988 + 5 0.0000000 0.0140828 0.0000000 0.0000000 0.0000504 + 6 0.0000000 0.0021047 0.0000000 0.0000000 0.0000007 + 7 0.0000000 0.0001778 0.0000000 0.0000000 0.0000000 + Perturbation no: 9 converged in 7 steps. + + + *********************************** + * * + * Harmonic frequencies in cm-1 * + * Intensities in km/mole * + * * + * No correction due to curvlinear * + * representations has been done * + * * + *********************************** + + + Symmetry ag + ============== + + 1 + + Freq. 2477.01 + + N x 0.70711 + + + + Symmetry b3u + ============== + + 1 + + Freq. 0.00 + + Intensity: 0.404E-25 + + N x 0.70711 + + + + Symmetry b2u + ============== + + 1 + + Freq. 0.00 + + Intensity: 0.356E-25 + + N y 0.70711 + + + + Symmetry b1g + ============== + + 1 + + Freq. i5.03 + + N y 0.70711 + + + + Symmetry b1u + ============== + + 1 + + Freq. 0.00 + + Intensity: 0.395E-25 + + N z 0.70711 + + + + Symmetry b2g + ============== + + 1 + + Freq. i4.22 + + N z 0.70711 + + + + ********************* + * * + * THERMOCHEMISTRY * + * * + ********************* + + Mass-centered Coordinates (Angstrom): + *********************************************************** + Label N X Y Z Mass + ----------------------------------------------------------- + N 7 0.000000 0.000000 0.546238 14.00307 + N 7 0.000000 0.000000 -0.546238 14.00307 + ----------------------------------------------------------- + Molecular mass: 28.006148 + Rotational Constants (cm-1): 2.0173 2.0173 + Rotational Constants (GHz) : 60.4784 60.4784 + Rotational temperatures (K): 2.9025 2.9025 + Rotational Symmetry factor: 2 + Vibrational temperature (K): + 3563.86 + Number of trans. and rot. degrees of freedom: 5 + ZPVE 3.541 kcal/mol 0.005643 au. + + ***************************************************** + Temperature = 0.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.100000D+01 0.000 + Rotational 0.100000D+01 1.987 + Vibrational 0.100000D+01 0.000 + TOTAL 0.100000D+01 1.987 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.000 kcal/mol 0.000000 au. + Rotational 0.000 kcal/mol 0.000000 au. + Vibrational 3.541 kcal/mol 0.005643 au. + TOTAL 3.541 kcal/mol 0.005643 au. + + Thermal contributions to + ENTHALPY 3.541 kcal/mol 0.005643 au. + GIBBS FREE ENERGY 3.541 kcal/mol 0.005643 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 100.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.880814D+27 30.497 + Rotational 0.172265D+02 7.644 + Vibrational 0.182482D-07 0.000 + TOTAL 0.276887D+21 38.141 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.298 kcal/mol 0.000475 au. + Rotational 0.199 kcal/mol 0.000317 au. + Vibrational 3.541 kcal/mol 0.005643 au. + TOTAL 4.038 kcal/mol 0.006435 au. + + Thermal contributions to + ENTHALPY 4.237 kcal/mol 0.006751 au. + GIBBS FREE ENERGY 0.422 kcal/mol 0.000673 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 273.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.397309D+28 35.487 + Rotational 0.470284D+02 9.639 + Vibrational 0.146313D-02 0.000 + TOTAL 0.273383D+27 45.126 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.814 kcal/mol 0.001297 au. + Rotational 0.543 kcal/mol 0.000865 au. + Vibrational 3.541 kcal/mol 0.005643 au. + TOTAL 4.897 kcal/mol 0.007804 au. + + Thermal contributions to + ENTHALPY 5.440 kcal/mol 0.008669 au. + GIBBS FREE ENERGY -6.880 kcal/mol -0.010963 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 298.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.453115D+28 35.922 + Rotational 0.513351D+02 9.814 + Vibrational 0.252986D-02 0.000 + TOTAL 0.588463D+27 45.736 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.888 kcal/mol 0.001416 au. + Rotational 0.592 kcal/mol 0.000944 au. + Vibrational 3.541 kcal/mol 0.005643 au. + TOTAL 5.022 kcal/mol 0.008002 au. + + Thermal contributions to + ENTHALPY 5.614 kcal/mol 0.008946 au. + GIBBS FREE ENERGY -8.016 kcal/mol -0.012774 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 323.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.511314D+28 36.322 + Rotational 0.556417D+02 9.974 + Vibrational 0.401883D-02 0.000 + TOTAL 0.114337D+28 46.297 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 0.963 kcal/mol 0.001534 au. + Rotational 0.642 kcal/mol 0.001023 au. + Vibrational 3.541 kcal/mol 0.005643 au. + TOTAL 5.146 kcal/mol 0.008200 au. + + Thermal contributions to + ENTHALPY 5.788 kcal/mol 0.009223 au. + GIBBS FREE ENERGY -9.166 kcal/mol -0.014607 au. + ----------------------------------------------------- + + ***************************************************** + Temperature = 373.00 Kelvin, Pressure = 1.00 atm + ----------------------------------------------------- + Molecular Partition Function and Molar Entropy: + q/V (M**-3) S(kcal/mol*K) + Electronic 0.100000D+01 0.000 + Translational 0.634523D+28 37.037 + Rotational 0.642550D+02 10.260 + Vibrational 0.841959D-02 0.001 + TOTAL 0.343277D+28 47.299 + + Thermal contributions to INTERNAL ENERGY: + Electronic 0.000 kcal/mol 0.000000 au. + Translational 1.112 kcal/mol 0.001772 au. + Rotational 0.741 kcal/mol 0.001181 au. + Vibrational 3.542 kcal/mol 0.005644 au. + TOTAL 5.395 kcal/mol 0.008597 au. + + Thermal contributions to + ENTHALPY 6.136 kcal/mol 0.009778 au. + GIBBS FREE ENERGY -11.507 kcal/mol -0.018337 au. + ----------------------------------------------------- + + + ************************************ + * * + * Polarizabilities * + * * + ************************************ + + + + 13.77239386 + 0.00000000 9.66454970 + 0.00000000 0.00000000 9.66454970 + + + Isotopic shifts: + ---------------- + + + + + **************************************** + * * + * Isotope shifted frequencies in cm-1 * + * * + **************************************** + + + Single substitutions: + ----------------------- + + Masses: + ======= + 13 14 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i5.13 i4.30 0.00 0.00 0.00 2524.05 + + + Masses: + ======= + 15 14 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i4.95 i4.15 0.00 0.00 0.00 2435.50 + + + Masses: + ======= + 16 14 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i4.87 i4.09 0.00 0.00 0.00 2398.26 + + + + Full substitutions: + ----------------------- + + Masses: + ======= + 13 13 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i5.22 i4.38 0.00 0.00 0.00 2570.23 + + + Masses: + ======= + 15 15 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i4.86 i4.08 0.00 0.00 0.00 2393.27 + + + Masses: + ======= + 16 16 + + + Frequencies: + ============ + 1 2 3 4 5 6 + + Freq. i4.71 i3.95 0.00 0.00 0.00 2316.84 + + + + The response parameters are written to the file RESP. +--- Stop Module: mclr at Fri Oct 7 14:44:08 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:44:09 2016 /rc=0 --- +--- Module auto spent 38 seconds diff --git a/test/examples/test902.input.out b/test/examples/test902.input.out new file mode 100644 index 0000000000000000000000000000000000000000..a841cb233538d606e73b73a300aebf39a4c5a48f --- /dev/null +++ b/test/examples/test902.input.out @@ -0,0 +1,2577 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test902.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test902.input.32463 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:44:09 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + C24 molecule + Symmetry + xy xz + Basis set + C.ano-s...3s2p. + C1 2.5554693883 0.6847359589 3.1247653684 + C2 0.6847359589 2.5554693883 3.1247653684 + C3 -1.8707334294 1.8707334294 3.1247653684 + C4 3.8332040825 1.0271039383 0.8335941950 + C5 1.0271039383 3.8332040825 0.8335941950 + C6 -2.8061001442 2.8061001442 0.8335941950 + End of basis + NOGUess + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END + Title + C24 molecule + charge + 2 + Iteration + 45 + &RASSCF &END + Title + C24 molecule. + Symmetry + 1 + Spin + 1 + nActEl + 2 0 0 + Inactive + 19 18 16 18 + Ras2 + 0 1 0 1 + LumOrb + Iterations + 50 50 + Levshft + 0.50 + &CASPT2 &END + Title + C24 molecule + Frozen + 6 6 6 6 + MaxIterations + 50 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:44:10 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:44:10 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + C24 molecule + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Rotation around the z-axis + Rotation around the y-axis + + + Character Table for D2 + + E C2(z) C2(y) C2(x) + a 1 1 1 1 I + b2 1 -1 1 -1 y, xz, Ry + b1 1 1 -1 -1 xy, Rz, z + b3 1 -1 -1 1 x, yz, Rx + + Unitary symmetry adaptation + + + Basis set label:C.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 2.555469 0.684736 3.124765 1.352296 0.362347 1.653555 + 2 C1 -2.555469 -0.684736 3.124765 -1.352296 -0.362347 1.653555 + 3 C1 -2.555469 0.684736 -3.124765 -1.352296 0.362347 -1.653555 + 4 C1 2.555469 -0.684736 -3.124765 1.352296 -0.362347 -1.653555 + 5 C2 0.684736 2.555469 3.124765 0.362347 1.352296 1.653555 + 6 C2 -0.684736 -2.555469 3.124765 -0.362347 -1.352296 1.653555 + 7 C2 -0.684736 2.555469 -3.124765 -0.362347 1.352296 -1.653555 + 8 C2 0.684736 -2.555469 -3.124765 0.362347 -1.352296 -1.653555 + 9 C3 -1.870733 1.870733 3.124765 -0.989949 0.989949 1.653555 + 10 C3 1.870733 -1.870733 3.124765 0.989949 -0.989949 1.653555 + 11 C3 1.870733 1.870733 -3.124765 0.989949 0.989949 -1.653555 + 12 C3 -1.870733 -1.870733 -3.124765 -0.989949 -0.989949 -1.653555 + 13 C4 3.833204 1.027104 0.833594 2.028444 0.543520 0.441119 + 14 C4 -3.833204 -1.027104 0.833594 -2.028444 -0.543520 0.441119 + 15 C4 -3.833204 1.027104 -0.833594 -2.028444 0.543520 -0.441119 + 16 C4 3.833204 -1.027104 -0.833594 2.028444 -0.543520 -0.441119 + 17 C5 1.027104 3.833204 0.833594 0.543520 2.028444 0.441119 + 18 C5 -1.027104 -3.833204 0.833594 -0.543520 -2.028444 0.441119 + 19 C5 -1.027104 3.833204 -0.833594 -0.543520 2.028444 -0.441119 + 20 C5 1.027104 -3.833204 -0.833594 0.543520 -2.028444 -0.441119 + 21 C6 -2.806100 2.806100 0.833594 -1.484924 1.484924 0.441119 + 22 C6 2.806100 -2.806100 0.833594 1.484924 -1.484924 0.441119 + 23 C6 2.806100 2.806100 -0.833594 1.484924 1.484924 -0.441119 + 24 C6 -2.806100 -2.806100 -0.833594 -1.484924 -1.484924 -0.441119 + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 5 C2 1 C1 2.645617 1.400000 + 6 C2 2 C1 + 7 C2 3 C1 + 8 C2 4 C1 + 9 C3 2 C1 + 9 C3 5 C2 + 10 C3 1 C1 + 10 C3 6 C2 + 11 C3 4 C1 + 11 C3 7 C2 + 12 C3 3 C1 + 12 C3 8 C2 + 13 C4 1 C1 + 14 C4 2 C1 + 15 C4 3 C1 + 15 C4 14 C4 + 16 C4 4 C1 + 16 C4 13 C4 + 17 C5 5 C2 + 18 C5 6 C2 + 19 C5 7 C2 + 19 C5 17 C5 + 20 C5 8 C2 + 20 C5 18 C5 + 21 C6 9 C3 + 21 C6 15 C4 + 21 C6 19 C5 + 22 C6 10 C3 + 22 C6 16 C4 + 22 C6 20 C5 + 23 C6 11 C3 + 23 C6 13 C4 + 23 C6 17 C5 + 24 C6 12 C3 + 24 C6 14 C4 + 24 C6 18 C5 + 17 C5 13 C4 3.968425 2.100000 + 18 C5 14 C4 + 19 C5 15 C4 + 20 C5 16 C4 + 21 C6 14 C4 + 21 C6 17 C5 + 22 C6 13 C4 + 22 C6 18 C5 + 23 C6 16 C4 + 23 C6 19 C5 + 24 C6 15 C4 + 24 C6 20 C5 + 13 C4 5 C2 4.183087 2.213594 + 13 C4 10 C3 + 14 C4 6 C2 + 14 C4 9 C3 + 15 C4 7 C2 + 15 C4 12 C3 + 16 C4 8 C2 + 16 C4 11 C3 + 17 C5 1 C1 + 17 C5 9 C3 + 18 C5 2 C1 + 18 C5 10 C3 + 19 C5 3 C1 + 19 C5 11 C3 + 20 C5 4 C1 + 20 C5 12 C3 + 21 C6 2 C1 + 21 C6 5 C2 + 22 C6 1 C1 + 22 C6 6 C2 + 23 C6 4 C1 + 23 C6 7 C2 + 24 C6 3 C1 + 24 C6 8 C2 + 13 C4 4 C1 4.497956 2.380216 + 13 C4 11 C3 + 14 C4 3 C1 + 14 C4 12 C3 + 15 C4 2 C1 + 15 C4 9 C3 + 16 C4 1 C1 + 16 C4 10 C3 + 17 C5 7 C2 + 17 C5 11 C3 + 18 C5 8 C2 + 18 C5 12 C3 + 19 C5 5 C2 + 19 C5 9 C3 + 20 C5 6 C2 + 20 C5 10 C3 + 21 C6 3 C1 + 21 C6 7 C2 + 22 C6 4 C1 + 22 C6 8 C2 + 23 C6 1 C1 + 23 C6 5 C2 + 24 C6 2 C1 + 24 C6 6 C2 + 5 C2 2 C1 4.582342 2.424871 + 6 C2 1 C1 + 7 C2 4 C1 + 8 C2 3 C1 + 9 C3 1 C1 + 9 C3 6 C2 + 10 C3 2 C1 + 10 C3 5 C2 + 11 C3 3 C1 + 11 C3 8 C2 + 12 C3 4 C1 + 12 C3 7 C2 + 2 C1 1 C1 5.291233 2.800000 + 4 C1 3 C1 + 6 C2 5 C2 + 8 C2 7 C2 + 10 C3 9 C3 + 12 C3 11 C3 + + + Nuclear Potential Energy 1986.92471887 au + + + Basis set specifications : + Symmetry species a b2 b1 b3 + Basis functions 54 54 54 54 + +--- Stop Module: seward at Fri Oct 7 14:45:23 2016 /rc=0 --- +--- Module seward spent 1 minute and 13 seconds +--- Start Module: scf at Fri Oct 7 14:45:23 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:45:23 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + C24 molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:44:10 2016 + + + Title: + C24 molecule + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 1.35230 0.36235 1.65355 + 2 C2 0.36235 1.35230 1.65355 + 3 C3 -0.98995 0.98995 1.65355 + 4 C4 2.02844 0.54352 0.44112 + 5 C5 0.54352 2.02844 0.44112 + 6 C6 -1.48492 1.48492 0.44112 + 7 C1 -1.35230 -0.36235 1.65355 + 8 C1 -1.35230 0.36235 -1.65355 + 9 C1 1.35230 -0.36235 -1.65355 + 10 C2 -0.36235 -1.35230 1.65355 + 11 C2 -0.36235 1.35230 -1.65355 + 12 C2 0.36235 -1.35230 -1.65355 + 13 C3 0.98995 -0.98995 1.65355 + 14 C3 0.98995 0.98995 -1.65355 + 15 C3 -0.98995 -0.98995 -1.65355 + 16 C4 -2.02844 -0.54352 0.44112 + 17 C4 -2.02844 0.54352 -0.44112 + 18 C4 2.02844 -0.54352 -0.44112 + 19 C5 -0.54352 -2.02844 0.44112 + 20 C5 -0.54352 2.02844 -0.44112 + 21 C5 0.54352 -2.02844 -0.44112 + 22 C6 1.48492 -1.48492 0.44112 + 23 C6 1.48492 1.48492 -0.44112 + 24 C6 -1.48492 -1.48492 -0.44112 + -------------------------------------------- + Nuclear repulsion energy = 1986.924719 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a b2 b1 b3 + Frozen orbitals 0 0 0 0 + Aufbau 71 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 0 0 0 + Total number of orbitals 54 54 54 54 + Number of basis functions 54 54 54 54 + + Molecular charge 2.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 45 + Maximum number of NDDO SCF iterations 45 + Maximum number of HF SCF iterations 45 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -836.41197157 -5267.20124222 2443.86455177 0.00E+00 0.53E+00* 0.11E+01* 0.12E+03 0.71E+03 NoneDa 4. + 2 -793.50806048 -4573.31471409 1792.88193473 0.43E+02* 0.30E+00* 0.55E+00* 0.14E+03 0.29E+03 Damp 2. + 3 -902.77327428 -5117.97466343 2228.27667028 -0.11E+03* 0.20E+00* 0.12E+00* 0.17E+02 0.65E+03 Damp 4. + 4 -906.14424793 -5122.35692455 2229.28795775 -0.34E+01* 0.52E-01* 0.24E-01* 0.65E+01 0.42E+02 Damp 4. + 5 -906.44636249 -5118.10643772 2224.73535636 -0.30E+00* 0.59E-01* 0.16E-01* 0.22E+01 0.75E+01 Damp 4. + 6 -906.58242993 -5120.29257137 2226.78542257 -0.14E+00* 0.25E-01* 0.77E-02* 0.91E+00 0.15E+01 Damp 2. + 7 -906.58481994 -5119.52257778 2226.01303897 -0.24E-02* 0.11E-01* 0.33E-02* 0.28E+00 0.38E+00 Damp 3. + + Fermi aufbau procedure completed! + nOcc= 19 18 16 18 + + 8 -906.58510158 -5119.90309125 2226.39327080 -0.28E-03* 0.36E-02* 0.15E-02* 0.12E+00 0.60E+00 Damp 4. + 9 -906.58514254 -5119.75562654 2226.24576512 -0.41E-04* 0.18E-02* 0.73E-03* 0.18E-01 0.30E-01 Damp 2. + 10 -906.58514967 -5119.82304140 2226.31317287 -0.71E-05* 0.69E-03* 0.36E-03* 0.35E-02 0.20E-01 Damp 3. + 11 -906.58515106 -5119.79619997 2226.28633004 -0.14E-05* 0.35E-03* 0.10E-03 0.14E-02 0.16E-02 Damp 4. + 12 -906.58515137 -5119.80816702 2226.29829677 -0.31E-06* 0.28E-03* 0.10E-03 0.56E-03 0.15E-03 QNRc2D 2. + 13 -906.58515147 -5119.80458864 2226.29471829 -0.96E-07* 0.15E-03* 0.18E-04 0.11E-03 0.13E-03 QNRc2D 7. + 14 -906.58515149 -5119.80443422 2226.29456386 -0.21E-07* 0.47E-03* 0.16E-04 0.51E-04 0.70E-04 QNRc2D 2. + 15 -906.58515152 -5119.80516278 2226.29529238 -0.32E-07* 0.18E-03* 0.10E-04 0.26E-04 0.16E-03 QNRc2D 7. + 16 -906.58515153 -5119.80482638 2226.29495597 -0.75E-08* 0.19E-03* 0.90E-05 0.50E-05 0.11E-04 QNRc2D 5. + 17 -906.58515153 -5119.80475459 2226.29488418 -0.57E-08* 0.47E-05 0.67E-06 0.26E-05 0.21E-05 QNRc2D 4. + 18 -906.58515153 -5119.80490357 2226.29503316 -0.22E-10 0.15E-05 0.28E-06 0.25E-05 0.61E-05 QNRc2D 3. + + Convergence after 18 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -906.5851515347 + One-electron energy -5119.8049035714 + Two-electron energy 2226.2950331627 + Nuclear repulsion energy 1986.9247188741 + Kinetic energy (interpolated) 914.2014105403 + Virial theorem 0.9916689485 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002839 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.6822 -11.6816 -11.6804 -11.6665 -11.6648 -11.6648 -1.8092 -1.5692 -1.4904 -1.3578 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.0177 -0.0224 0.0143 0.5768 0.7061 0.4079 0.0301 -0.0184 -0.0250 -0.0171 + 2 C1 2s -0.0009 -0.0015 0.0011 0.0014 -0.0033 -0.0012 -0.2177 0.1724 0.3260 0.2098 + 3 C1 3s -0.0006 -0.0005 0.0003 -0.0012 -0.0040 -0.0020 0.0239 -0.0188 -0.0217 -0.0180 + 4 C1 2px -0.0001 0.0004 0.0003 -0.0002 0.0008 0.0003 0.0286 0.0398 -0.1152 -0.0204 + 5 C1 3px 0.0002 0.0007 0.0002 0.0002 0.0006 0.0004 -0.0116 -0.0211 0.0657 0.0173 + 6 C1 2py 0.0000 0.0001 0.0000 -0.0001 -0.0003 0.0006 0.0077 -0.0335 -0.0309 0.2067 + 7 C1 3py 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0031 0.0245 0.0176 -0.0939 + 8 C1 2pz 0.0004 0.0003 -0.0004 -0.0001 0.0008 0.0005 0.0675 -0.0604 0.0198 -0.0509 + 9 C1 3pz 0.0003 0.0000 -0.0003 0.0005 0.0018 0.0011 -0.0260 0.0549 0.0026 0.0440 + 10 C2 1s -0.0177 0.0224 0.0143 0.5768 -0.7061 0.4079 0.0301 0.0184 -0.0250 -0.0171 + 11 C2 2s -0.0009 0.0015 0.0011 0.0014 0.0033 -0.0012 -0.2177 -0.1724 0.3260 0.2098 + 12 C2 3s -0.0006 0.0005 0.0003 -0.0012 0.0040 -0.0020 0.0239 0.0188 -0.0217 -0.0180 + 13 C2 2px 0.0000 -0.0001 0.0000 -0.0001 0.0003 0.0006 0.0077 0.0335 -0.0309 0.2067 + 14 C2 3px 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0031 -0.0245 0.0176 -0.0939 + 15 C2 2py -0.0001 -0.0004 0.0003 -0.0002 -0.0008 0.0003 0.0286 -0.0398 -0.1152 -0.0204 + 16 C2 3py 0.0002 -0.0007 0.0002 0.0002 -0.0006 0.0004 -0.0116 0.0211 0.0657 0.0173 + 17 C2 2pz 0.0004 -0.0003 -0.0004 -0.0001 -0.0008 0.0005 0.0675 0.0604 0.0198 -0.0509 + 18 C2 3pz 0.0003 0.0000 -0.0003 0.0005 -0.0018 0.0011 -0.0260 -0.0549 0.0026 0.0440 + 19 C3 1s -0.0177 0.0000 -0.0285 0.5771 0.0000 -0.8153 0.0301 0.0000 -0.0250 0.0342 + 20 C3 2s -0.0009 0.0000 -0.0021 0.0014 0.0000 0.0025 -0.2177 0.0000 0.3260 -0.4195 + 21 C3 3s -0.0006 0.0000 -0.0007 -0.0012 0.0000 0.0040 0.0239 0.0000 -0.0217 0.0359 + 22 C3 2px 0.0001 0.0000 0.0004 0.0001 -0.0007 0.0006 -0.0210 -0.0603 0.0843 0.0478 + 23 C3 3px -0.0001 -0.0001 0.0002 -0.0001 -0.0003 0.0006 0.0085 0.0412 -0.0481 -0.0107 + 24 C3 2py -0.0001 0.0000 -0.0004 -0.0001 -0.0007 -0.0006 0.0210 -0.0603 -0.0843 -0.0478 + 25 C3 3py 0.0001 -0.0001 -0.0002 0.0001 -0.0003 -0.0006 -0.0085 0.0412 0.0481 0.0107 + 26 C3 2pz 0.0004 0.0000 0.0008 -0.0001 0.0000 -0.0010 0.0675 0.0000 0.0198 0.1017 + 27 C3 3pz 0.0003 0.0000 0.0006 0.0005 0.0000 -0.0022 -0.0260 0.0000 0.0026 -0.0880 + 28 C4 1s -0.5768 -0.7065 0.4077 -0.0177 -0.0220 -0.0140 0.0399 -0.0402 0.0188 -0.0037 + 29 C4 2s -0.0012 0.0000 -0.0020 0.0005 0.0017 0.0009 -0.2583 0.4431 -0.2659 0.1495 + 30 C4 3s 0.0014 0.0028 -0.0024 0.0005 0.0008 0.0003 0.0355 -0.0374 0.0161 0.0006 + 31 C4 2px 0.0000 -0.0006 0.0009 -0.0001 -0.0003 0.0001 0.0790 -0.0482 0.0207 -0.0568 + 32 C4 3px -0.0005 -0.0013 0.0012 -0.0002 -0.0002 0.0001 -0.0306 0.0469 -0.0233 0.0217 + 33 C4 2py 0.0000 0.0004 0.0002 0.0000 -0.0001 0.0010 0.0212 -0.0964 0.0055 0.0687 + 34 C4 3py -0.0001 -0.0001 0.0008 0.0000 0.0000 0.0009 -0.0082 0.0513 -0.0063 -0.0062 + 35 C4 2pz 0.0003 -0.0003 -0.0001 -0.0001 0.0005 -0.0002 0.0330 -0.0377 0.0885 0.1005 + 36 C4 3pz -0.0002 -0.0008 0.0000 -0.0002 0.0003 -0.0004 -0.0040 0.0466 -0.0822 -0.0497 + 37 C5 1s -0.5768 0.7065 0.4077 -0.0177 0.0220 -0.0140 0.0399 0.0402 0.0188 -0.0037 + 38 C5 2s -0.0012 0.0000 -0.0020 0.0005 -0.0017 0.0009 -0.2583 -0.4431 -0.2659 0.1495 + 39 C5 3s 0.0014 -0.0028 -0.0024 0.0005 -0.0008 0.0003 0.0355 0.0374 0.0161 0.0006 + 40 C5 2px 0.0000 -0.0004 0.0002 0.0000 0.0001 0.0010 0.0212 0.0964 0.0055 0.0687 + 41 C5 3px -0.0001 0.0001 0.0008 0.0000 0.0000 0.0009 -0.0082 -0.0513 -0.0063 -0.0062 + 42 C5 2py 0.0000 0.0006 0.0009 -0.0001 0.0003 0.0001 0.0790 0.0482 0.0207 -0.0568 + 43 C5 3py -0.0005 0.0013 0.0012 -0.0002 0.0002 0.0001 -0.0306 -0.0469 -0.0233 0.0217 + 44 C5 2pz 0.0003 0.0003 -0.0001 -0.0001 -0.0005 -0.0002 0.0330 0.0377 0.0885 0.1005 + 45 C5 3pz -0.0002 0.0008 0.0000 -0.0002 -0.0003 -0.0004 -0.0040 -0.0466 -0.0822 -0.0497 + 46 C6 1s -0.5771 0.0000 -0.8151 -0.0177 0.0000 0.0280 0.0399 0.0000 0.0188 0.0074 + 47 C6 2s -0.0011 0.0000 0.0040 0.0005 0.0000 -0.0018 -0.2583 0.0000 -0.2659 -0.2991 + 48 C6 3s 0.0014 0.0000 0.0049 0.0005 0.0000 -0.0006 0.0355 0.0000 0.0161 -0.0012 + 49 C6 2px 0.0000 0.0008 0.0013 0.0001 0.0000 0.0006 -0.0578 -0.1141 -0.0151 -0.0524 + 50 C6 3px 0.0004 0.0003 0.0019 0.0001 0.0001 0.0005 0.0224 0.0529 0.0171 0.0273 + 51 C6 2py 0.0000 0.0008 -0.0013 -0.0001 0.0000 -0.0006 0.0578 -0.1141 0.0151 0.0524 + 52 C6 3py -0.0004 0.0003 -0.0019 -0.0001 0.0001 -0.0005 -0.0224 0.0529 -0.0171 -0.0273 + 53 C6 2pz 0.0003 0.0000 0.0001 -0.0001 0.0000 0.0004 0.0330 0.0000 0.0885 -0.2010 + 54 C6 3pz -0.0002 0.0000 0.0001 -0.0002 0.0000 0.0008 -0.0040 0.0000 -0.0822 0.0993 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -1.1777 -1.1449 -1.0623 -1.0437 -0.9354 -0.9247 -0.8070 -0.7585 -0.7452 -0.3659 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0083 -0.0042 -0.0077 0.0010 0.0065 0.0011 0.0000 -0.0064 -0.0014 -0.0066 + 2 C1 2s -0.4727 -0.0615 -0.1639 0.0863 0.0493 0.1050 0.0000 -0.0931 -0.0343 0.0078 + 3 C1 3s -0.0138 -0.0084 0.0057 -0.0226 0.0066 0.0042 0.0000 -0.0112 0.0135 -0.0030 + 4 C1 2px -0.0385 -0.0673 -0.2896 -0.0320 0.1381 -0.2081 0.0137 -0.2456 -0.0755 0.2654 + 5 C1 3px 0.0414 0.0257 0.0672 0.0014 -0.0959 0.0774 0.0258 -0.0143 0.0592 0.0526 + 6 C1 2py 0.1319 0.1001 -0.0776 -0.0086 0.2626 0.3648 -0.0510 -0.0658 0.0242 -0.0026 + 7 C1 3py -0.0779 -0.0163 0.0180 0.0004 -0.0759 -0.1054 -0.0962 -0.0038 0.0204 0.0319 + 8 C1 2pz 0.0311 0.0362 0.0623 0.2599 -0.1645 0.1029 0.0000 -0.3308 -0.2317 0.3286 + 9 C1 3pz -0.0491 -0.0210 -0.0364 -0.0620 0.1052 -0.0355 0.0000 0.0144 -0.0331 0.0514 + 10 C2 1s -0.0083 -0.0042 -0.0077 0.0010 -0.0065 0.0011 0.0000 -0.0064 0.0014 -0.0066 + 11 C2 2s 0.4727 -0.0615 -0.1639 0.0863 -0.0493 0.1050 0.0000 -0.0931 0.0343 0.0078 + 12 C2 3s 0.0138 -0.0084 0.0057 -0.0226 -0.0066 0.0042 0.0000 -0.0112 -0.0135 -0.0030 + 13 C2 2px -0.1319 0.1001 -0.0776 -0.0086 -0.2626 0.3648 0.0510 -0.0658 -0.0242 -0.0026 + 14 C2 3px 0.0779 -0.0163 0.0180 0.0004 0.0759 -0.1054 0.0962 -0.0038 -0.0204 0.0319 + 15 C2 2py 0.0385 -0.0673 -0.2896 -0.0320 -0.1381 -0.2081 -0.0137 -0.2456 0.0755 0.2654 + 16 C2 3py -0.0414 0.0257 0.0672 0.0014 0.0959 0.0774 -0.0258 -0.0143 -0.0592 0.0526 + 17 C2 2pz -0.0311 0.0362 0.0623 0.2599 0.1645 0.1029 0.0000 -0.3308 0.2317 0.3286 + 18 C2 3pz 0.0491 -0.0210 -0.0364 -0.0620 -0.1052 -0.0355 0.0000 0.0144 0.0331 0.0514 + 19 C3 1s 0.0000 0.0083 -0.0077 0.0010 0.0000 -0.0021 0.0000 -0.0064 0.0000 0.0131 + 20 C3 2s 0.0000 0.1230 -0.1639 0.0863 0.0000 -0.2100 0.0000 -0.0931 0.0000 -0.0156 + 21 C3 3s 0.0000 0.0168 0.0057 -0.0226 0.0000 -0.0085 0.0000 -0.0112 0.0000 0.0060 + 22 C3 2px 0.1942 -0.0553 0.2120 0.0234 0.3082 -0.1507 0.0374 0.1798 0.0607 0.3615 + 23 C3 3px -0.1215 0.0291 -0.0492 -0.0011 -0.0686 0.0672 0.0704 0.0105 0.0063 0.0836 + 24 C3 2py 0.1942 0.0553 -0.2120 -0.0234 0.3082 0.1507 0.0374 -0.1798 0.0607 -0.3615 + 25 C3 3py -0.1215 -0.0291 0.0492 0.0011 -0.0686 -0.0672 0.0704 -0.0105 0.0063 -0.0836 + 26 C3 2pz 0.0000 -0.0723 0.0623 0.2599 0.0000 -0.2057 0.0000 -0.3308 0.0000 -0.6573 + 27 C3 3pz 0.0000 0.0420 -0.0364 -0.0620 0.0000 0.0710 0.0000 0.0144 0.0000 -0.1028 + 28 C4 1s -0.0002 -0.0014 -0.0039 0.0128 0.0127 -0.0017 0.0000 0.0057 -0.0077 -0.0060 + 29 C4 2s 0.2207 -0.3199 -0.0315 0.2101 0.2784 -0.0906 0.0000 0.0782 -0.0918 -0.0529 + 30 C4 3s 0.0112 -0.0181 0.0160 -0.0031 0.0201 -0.0068 0.0000 0.0115 0.0101 0.0014 + 31 C4 2px 0.0534 -0.0838 -0.0982 0.2509 -0.0631 0.0829 -0.1635 0.3574 -0.6210 0.2436 + 32 C4 3px -0.0200 0.0438 -0.0001 -0.0323 0.0200 -0.0186 0.0190 -0.0057 0.0013 0.0222 + 33 C4 2py -0.0283 0.3395 -0.0263 0.0672 0.0616 -0.1615 0.6103 0.0958 -0.1510 0.1260 + 34 C4 3py 0.0539 -0.1694 0.0000 -0.0087 -0.0228 0.0565 -0.0710 -0.0015 -0.0034 -0.0056 + 35 C4 2pz -0.2672 0.0688 -0.2444 -0.0849 0.3446 -0.1810 0.0000 0.1399 -0.0859 0.0505 + 36 C4 3pz 0.0993 0.0107 0.1122 0.1063 -0.0755 0.0335 0.0000 0.0290 -0.0061 0.0130 + 37 C5 1s 0.0002 -0.0014 -0.0039 0.0128 -0.0127 -0.0017 0.0000 0.0057 0.0077 -0.0060 + 38 C5 2s -0.2207 -0.3199 -0.0315 0.2101 -0.2784 -0.0906 0.0000 0.0782 0.0918 -0.0529 + 39 C5 3s -0.0112 -0.0181 0.0160 -0.0031 -0.0201 -0.0068 0.0000 0.0115 -0.0101 0.0014 + 40 C5 2px 0.0283 0.3395 -0.0263 0.0672 -0.0616 -0.1615 -0.6103 0.0958 0.1510 0.1260 + 41 C5 3px -0.0539 -0.1694 0.0000 -0.0087 0.0228 0.0565 0.0710 -0.0015 0.0034 -0.0056 + 42 C5 2py -0.0534 -0.0838 -0.0982 0.2509 0.0631 0.0829 0.1635 0.3574 0.6210 0.2436 + 43 C5 3py 0.0200 0.0438 -0.0001 -0.0323 -0.0200 -0.0186 -0.0190 -0.0057 -0.0013 0.0222 + 44 C5 2pz 0.2672 0.0688 -0.2444 -0.0849 -0.3446 -0.1810 0.0000 0.1399 0.0859 0.0505 + 45 C5 3pz -0.0993 0.0107 0.1122 0.1063 0.0755 0.0335 0.0000 0.0290 0.0061 0.0130 + 46 C6 1s 0.0000 0.0029 -0.0039 0.0128 0.0000 0.0035 0.0000 0.0057 0.0000 0.0120 + 47 C6 2s 0.0000 0.6399 -0.0315 0.2101 0.0000 0.1813 0.0000 0.0782 0.0000 0.1058 + 48 C6 3s 0.0000 0.0362 0.0160 -0.0031 0.0000 0.0136 0.0000 0.0115 0.0000 -0.0028 + 49 C6 2px -0.0582 0.0098 0.0719 -0.1837 0.1072 0.0542 -0.4467 -0.2617 0.0210 0.3788 + 50 C6 3px 0.0810 -0.0022 0.0001 0.0237 -0.0384 -0.0047 0.0520 0.0042 -0.0051 0.0283 + 51 C6 2py -0.0582 -0.0098 -0.0719 0.1837 0.1072 -0.0542 -0.4467 0.2617 0.0210 -0.3788 + 52 C6 3py 0.0810 0.0022 -0.0001 -0.0237 -0.0384 0.0047 0.0520 -0.0042 -0.0051 -0.0283 + 53 C6 2pz 0.0000 -0.1376 -0.2444 -0.0849 0.0000 0.3620 0.0000 0.1399 0.0000 -0.1011 + 54 C6 3pz 0.0000 -0.0215 0.1122 0.1063 0.0000 -0.0670 0.0000 0.0290 0.0000 -0.0259 + + Orbital 21 22 23 24 25 26 27 28 + Energy -0.2373 -0.1955 -0.0668 -0.0598 -0.0044 0.0012 0.0190 0.0661 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s -0.0084 -0.0162 -0.1053 -0.0937 0.1198 0.0074 0.0787 -0.1391 + 2 C1 2s 0.1384 -0.2454 -0.7292 -0.6768 0.8213 0.0443 0.3560 -0.8956 + 3 C1 3s 0.0135 -0.0124 -0.2309 -0.2717 0.2875 0.1820 -0.2352 -0.1873 + 4 C1 2px 0.5547 -0.3380 0.3730 -0.2327 -0.1562 -0.1120 -0.0631 0.3901 + 5 C1 3px 0.2168 -0.1226 0.2666 -0.1944 -0.1998 0.0867 0.0899 -0.1420 + 6 C1 2py 0.2442 0.2104 0.0059 -0.0623 -0.4748 -0.0300 -0.0169 -0.0702 + 7 C1 3py 0.0116 0.0413 -0.0555 -0.0521 -0.4681 0.0232 0.0241 -0.1605 + 8 C1 2pz 0.7524 -0.2920 -0.3329 0.1560 0.0628 -0.0703 -0.1066 -0.2981 + 9 C1 3pz 0.2461 -0.2101 -0.1559 0.3679 -0.0358 0.1432 0.1254 -0.1555 + 10 C2 1s 0.0084 -0.0162 0.1053 -0.0937 0.1198 0.0074 0.0787 0.1391 + 11 C2 2s -0.1384 -0.2454 0.7292 -0.6768 0.8213 0.0443 0.3560 0.8956 + 12 C2 3s -0.0135 -0.0124 0.2309 -0.2717 0.2875 0.1820 -0.2352 0.1873 + 13 C2 2px -0.2442 0.2104 -0.0059 -0.0623 -0.4748 -0.0300 -0.0169 0.0702 + 14 C2 3px -0.0116 0.0413 0.0555 -0.0521 -0.4681 0.0232 0.0241 0.1605 + 15 C2 2py -0.5547 -0.3380 -0.3730 -0.2327 -0.1562 -0.1120 -0.0631 -0.3901 + 16 C2 3py -0.2168 -0.1226 -0.2666 -0.1944 -0.1998 0.0867 0.0899 0.1420 + 17 C2 2pz -0.7524 -0.2920 0.3329 0.1560 0.0628 -0.0703 -0.1066 0.2981 + 18 C2 3pz -0.2461 -0.2101 0.1559 0.3679 -0.0358 0.1432 0.1254 0.1555 + 19 C3 1s 0.0000 0.0325 0.0000 -0.0937 -0.2396 0.0074 0.0787 0.0000 + 20 C3 2s 0.0000 0.4909 0.0000 -0.6768 -1.6425 0.0443 0.3560 0.0000 + 21 C3 3s 0.0000 0.0247 0.0000 -0.2717 -0.5750 0.1820 -0.2352 0.0000 + 22 C3 2px 0.1305 -0.3847 -0.1284 0.1703 -0.3872 0.0820 0.0462 -0.2387 + 23 C3 3px -0.0635 -0.1523 -0.1734 0.1423 -0.4443 -0.0635 -0.0658 -0.1673 + 24 C3 2py 0.1305 0.3847 -0.1284 -0.1703 0.3872 -0.0820 -0.0462 -0.2387 + 25 C3 3py -0.0635 0.1523 -0.1734 -0.1423 0.4443 0.0635 0.0658 -0.1673 + 26 C3 2pz 0.0000 0.5840 0.0000 0.1560 -0.1255 -0.0703 -0.1066 0.0000 + 27 C3 3pz 0.0000 0.4202 0.0000 0.3679 0.0717 0.1432 0.1254 0.0000 + 28 C4 1s 0.0222 0.0028 -0.1786 0.1107 -0.0194 0.0103 0.0975 -0.0808 + 29 C4 2s 0.0761 0.1478 -1.2182 0.7326 -0.1087 0.0489 0.3802 -0.5074 + 30 C4 3s 0.0154 0.0201 -0.4372 0.2829 0.0322 0.1569 -0.1938 -0.0314 + 31 C4 2px -0.3272 0.4597 -0.0764 -0.0370 0.1321 -0.0980 -0.0361 -0.1554 + 32 C4 3px -0.1164 0.2108 0.1682 -0.1336 0.0774 0.3044 0.1454 -0.6688 + 33 C4 2py -0.0730 0.3212 -0.4195 -0.0099 -0.3149 -0.0263 -0.0097 -0.4987 + 34 C4 3py 0.0161 0.0903 -0.2554 -0.0358 -0.5719 0.0816 0.0389 -0.3058 + 35 C4 2pz -0.1796 0.0456 0.1815 0.3898 0.1416 -0.0007 0.0262 0.4812 + 36 C4 3pz 0.0395 0.0215 0.1235 0.1753 -0.0034 0.0244 0.1868 0.2674 + 37 C5 1s -0.0222 0.0028 0.1786 0.1107 -0.0194 0.0103 0.0975 0.0808 + 38 C5 2s -0.0761 0.1478 1.2182 0.7326 -0.1087 0.0489 0.3802 0.5074 + 39 C5 3s -0.0154 0.0201 0.4372 0.2829 0.0322 0.1569 -0.1938 0.0314 + 40 C5 2px 0.0730 0.3212 0.4195 -0.0099 -0.3149 -0.0263 -0.0097 0.4987 + 41 C5 3px -0.0161 0.0903 0.2554 -0.0358 -0.5719 0.0816 0.0389 0.3058 + 42 C5 2py 0.3272 0.4597 0.0764 -0.0370 0.1321 -0.0980 -0.0361 0.1554 + 43 C5 3py 0.1164 0.2108 -0.1682 -0.1336 0.0774 0.3044 0.1454 0.6688 + 44 C5 2pz 0.1796 0.0456 -0.1815 0.3898 0.1416 -0.0007 0.0262 -0.4812 + 45 C5 3pz -0.0395 0.0215 -0.1235 0.1753 -0.0034 0.0244 0.1868 -0.2674 + 46 C6 1s 0.0000 -0.0056 0.0000 0.1107 0.0387 0.0103 0.0975 0.0000 + 47 C6 2s 0.0000 -0.2956 0.0000 0.7326 0.2173 0.0489 0.3802 0.0000 + 48 C6 3s 0.0000 -0.0401 0.0000 0.2829 -0.0643 0.1569 -0.1938 0.0000 + 49 C6 2px 0.0201 0.7455 -0.5450 0.0271 0.0652 0.0718 0.0264 -0.6244 + 50 C6 3px 0.0646 0.3211 -0.4105 0.0978 -0.1035 -0.2228 -0.1064 -0.1730 + 51 C6 2py 0.0201 -0.7455 -0.5450 -0.0271 -0.0652 -0.0718 -0.0264 -0.6244 + 52 C6 3py 0.0646 -0.3211 -0.4105 -0.0978 0.1035 0.2228 0.1064 -0.1730 + 53 C6 2pz 0.0000 -0.0912 0.0000 0.3898 -0.2832 -0.0007 0.0262 0.0000 + 54 C6 3pz 0.0000 -0.0430 0.0000 0.1753 0.0069 0.0244 0.1868 0.0000 + + Molecular orbitals for symmetry species 2: b2 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.6820 -11.6810 -11.6799 -11.6660 -11.6660 -11.6642 -1.7304 -1.5555 -1.3658 -1.3616 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.0065 0.0185 -0.0310 -0.1896 0.7933 -0.5764 0.0076 -0.0476 0.0008 -0.0067 + 2 C1 2s -0.0002 0.0009 -0.0021 -0.0002 0.0009 0.0045 -0.0755 0.4835 -0.1289 0.1500 + 3 C1 3s -0.0001 0.0002 -0.0007 0.0006 -0.0027 0.0040 0.0033 -0.0413 -0.0064 -0.0032 + 4 C1 2px 0.0003 0.0000 -0.0002 -0.0002 0.0002 -0.0012 0.0093 -0.0167 -0.0099 -0.0542 + 5 C1 3px 0.0004 -0.0003 0.0000 -0.0004 0.0006 -0.0011 -0.0168 0.0310 0.0220 0.0480 + 6 C1 2py -0.0008 0.0000 -0.0002 0.0002 0.0001 -0.0004 -0.0287 -0.0394 -0.0853 0.1179 + 7 C1 3py -0.0008 -0.0001 -0.0002 0.0007 0.0003 -0.0004 0.0579 0.0246 0.0404 -0.0872 + 8 C1 2pz 0.0002 0.0002 0.0005 -0.0001 0.0006 -0.0009 0.0211 -0.1084 0.0650 -0.0035 + 9 C1 3pz 0.0002 0.0003 0.0002 -0.0004 0.0016 -0.0018 -0.0156 0.0595 -0.0174 0.0021 + 10 C2 1s -0.0243 -0.0185 -0.0083 -0.7819 0.2327 0.5764 0.0284 -0.0128 -0.0008 -0.0249 + 11 C2 2s -0.0008 -0.0009 -0.0006 -0.0008 0.0003 -0.0045 -0.2816 0.1295 0.1289 0.5597 + 12 C2 3s -0.0004 -0.0002 -0.0002 0.0027 -0.0008 -0.0040 0.0124 -0.0111 0.0064 -0.0120 + 13 C2 2px 0.0003 0.0001 0.0006 -0.0002 -0.0001 0.0003 0.0093 0.1198 -0.0689 -0.0542 + 14 C2 3px 0.0004 0.0001 0.0007 -0.0005 -0.0006 0.0002 -0.0168 -0.0544 0.0239 0.0480 + 15 C2 2py 0.0001 0.0000 -0.0002 -0.0005 0.0001 0.0013 0.0036 -0.0394 0.0513 -0.0700 + 16 C2 3py 0.0004 0.0003 -0.0002 -0.0009 0.0004 0.0011 -0.0004 0.0246 -0.0393 0.0789 + 17 C2 2pz 0.0008 -0.0002 0.0001 -0.0006 0.0002 0.0009 0.0788 -0.0290 -0.0650 -0.0129 + 18 C2 3pz 0.0006 -0.0003 0.0001 -0.0015 0.0005 0.0018 -0.0581 0.0159 0.0174 0.0079 + 19 C3 1s -0.0178 0.0185 0.0227 -0.5927 -0.5609 -0.5761 0.0208 0.0349 0.0008 -0.0182 + 20 C3 2s -0.0006 0.0009 0.0016 -0.0006 -0.0006 0.0045 -0.2061 -0.3539 -0.1289 0.4097 + 21 C3 3s -0.0003 0.0002 0.0005 0.0020 0.0019 0.0040 0.0090 0.0303 -0.0064 -0.0088 + 22 C3 2px -0.0005 0.0000 0.0002 0.0004 0.0000 0.0010 -0.0186 0.0516 0.0788 0.1085 + 23 C3 3px -0.0007 0.0002 0.0004 0.0009 -0.0001 0.0009 0.0337 -0.0117 -0.0460 -0.0959 + 24 C3 2py -0.0003 -0.0001 0.0005 -0.0002 -0.0002 -0.0008 -0.0125 0.0788 0.0340 0.0240 + 25 C3 3py -0.0002 -0.0002 0.0004 -0.0002 -0.0007 -0.0007 0.0287 -0.0493 -0.0011 -0.0042 + 26 C3 2pz 0.0006 0.0002 -0.0004 -0.0005 -0.0004 -0.0009 0.0577 0.0794 0.0650 -0.0094 + 27 C3 3pz 0.0004 0.0003 -0.0001 -0.0011 -0.0011 -0.0018 -0.0425 -0.0436 -0.0174 0.0058 + 28 C4 1s -0.2112 0.5764 -0.7875 0.0057 -0.0306 0.0183 0.0127 -0.0219 0.0241 0.0032 + 29 C4 2s -0.0003 -0.0013 0.0041 -0.0002 0.0022 -0.0011 -0.1228 0.1834 -0.3804 -0.0924 + 30 C4 3s 0.0007 -0.0029 0.0046 -0.0001 0.0009 -0.0004 0.0068 -0.0260 0.0246 0.0003 + 31 C4 2px 0.0000 0.0007 -0.0008 0.0004 0.0001 0.0000 0.0366 -0.0493 0.0803 0.0169 + 32 C4 3px -0.0004 0.0014 -0.0019 0.0004 0.0001 0.0001 -0.0320 0.0523 -0.0496 -0.0101 + 33 C4 2py -0.0001 0.0007 -0.0003 -0.0007 -0.0002 0.0001 -0.0335 -0.0194 -0.1862 -0.0625 + 34 C4 3py 0.0002 0.0004 -0.0005 -0.0008 -0.0002 0.0001 0.0471 0.0182 0.0785 0.0260 + 35 C4 2pz 0.0000 0.0001 -0.0008 0.0001 0.0001 -0.0002 0.0103 0.1359 0.0552 0.0413 + 36 C4 3pz -0.0001 0.0003 -0.0008 0.0001 -0.0002 0.0000 -0.0089 -0.0772 -0.0282 -0.0411 + 37 C5 1s -0.7879 -0.5769 -0.2109 0.0240 -0.0088 -0.0183 0.0473 -0.0059 -0.0241 0.0121 + 38 C5 2s -0.0012 0.0013 0.0011 -0.0008 0.0006 0.0011 -0.4585 0.0491 0.3804 -0.3449 + 39 C5 3s 0.0025 0.0029 0.0012 -0.0006 0.0003 0.0004 0.0254 -0.0070 -0.0246 0.0013 + 40 C5 2px 0.0000 0.0003 0.0001 0.0004 0.0008 0.0001 0.0366 0.0179 -0.2014 0.0169 + 41 C5 3px -0.0004 -0.0004 -0.0001 0.0004 0.0008 0.0001 -0.0320 -0.0108 0.0928 -0.0101 + 42 C5 2py -0.0003 -0.0010 -0.0003 0.0005 -0.0002 -0.0001 0.0934 -0.0194 0.0235 -0.0038 + 43 C5 3py -0.0011 -0.0014 -0.0005 0.0005 -0.0002 -0.0002 -0.0637 0.0182 0.0036 -0.0090 + 44 C5 2pz 0.0002 -0.0001 -0.0002 0.0002 0.0000 0.0002 0.0383 0.0364 -0.0552 0.1542 + 45 C5 3pz -0.0005 -0.0003 -0.0002 0.0005 -0.0001 0.0000 -0.0334 -0.0207 0.0282 -0.1533 + 46 C6 1s -0.5771 0.5767 0.5762 0.0184 0.0218 0.0183 0.0346 0.0161 0.0241 0.0088 + 47 C6 2s -0.0009 -0.0014 -0.0030 -0.0007 -0.0016 -0.0011 -0.3356 -0.1342 -0.3804 -0.2525 + 48 C6 3s 0.0018 -0.0029 -0.0033 -0.0004 -0.0007 -0.0004 0.0186 0.0190 0.0246 0.0009 + 49 C6 2px 0.0001 -0.0010 -0.0003 -0.0007 0.0005 -0.0001 -0.0732 -0.0157 0.1211 -0.0339 + 50 C6 3px 0.0007 -0.0010 -0.0010 -0.0007 0.0005 -0.0002 0.0640 0.0207 -0.0432 0.0202 + 51 C6 2py -0.0002 0.0002 0.0006 -0.0001 0.0004 0.0000 0.0300 0.0388 0.1626 -0.0332 + 52 C6 3py -0.0005 0.0010 0.0010 -0.0001 0.0004 0.0000 -0.0083 -0.0365 -0.0822 0.0085 + 53 C6 2pz 0.0001 0.0001 0.0006 0.0001 -0.0001 -0.0002 0.0280 -0.0995 0.0552 0.1129 + 54 C6 3pz -0.0003 0.0003 0.0006 0.0004 0.0001 0.0000 -0.0244 0.0565 -0.0282 -0.1122 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -1.1372 -1.0874 -1.0006 -0.9605 -0.9501 -0.9218 -0.7722 -0.6234 -0.4023 -0.1773 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s -0.0029 -0.0093 0.0025 0.0003 -0.0043 0.0102 -0.0203 0.0018 0.0024 -0.0094 + 2 C1 2s -0.3073 -0.3801 0.1771 -0.0143 -0.0541 0.1425 -0.1957 -0.0060 -0.0241 -0.1798 + 3 C1 3s -0.0220 -0.0292 0.0148 -0.0013 -0.0029 0.0169 -0.0368 -0.0072 0.0143 -0.0296 + 4 C1 2px -0.1446 0.2698 -0.0547 0.1411 -0.0390 0.0395 -0.4913 -0.1344 0.0689 -0.6223 + 5 C1 3px 0.0798 -0.1423 -0.0101 -0.0347 -0.0180 0.0099 0.0033 0.0036 0.0065 -0.2026 + 6 C1 2py 0.1658 0.1095 0.3618 -0.1379 0.0155 0.0187 -0.1416 -0.0375 0.0568 -0.1302 + 7 C1 3py -0.0714 -0.0640 -0.1554 -0.0190 0.1017 -0.0028 -0.0169 -0.0242 0.0070 -0.0049 + 8 C1 2pz 0.1120 -0.2313 -0.0579 -0.0632 -0.0801 -0.0083 -0.5061 -0.1336 0.1546 -0.0072 + 9 C1 3pz -0.0536 0.1054 0.0262 0.0313 0.0022 -0.0057 0.0160 0.0036 -0.0224 -0.0714 + 10 C2 1s 0.0029 -0.0025 -0.0025 0.0011 -0.0161 0.0027 -0.0054 0.0066 -0.0024 -0.0025 + 11 C2 2s 0.3073 -0.1019 -0.1771 -0.0534 -0.2017 0.0382 -0.0524 -0.0222 0.0241 -0.0482 + 12 C2 3s 0.0220 -0.0078 -0.0148 -0.0050 -0.0108 0.0045 -0.0099 -0.0269 -0.0143 -0.0079 + 13 C2 2px 0.2159 -0.1094 0.3407 0.1411 -0.0390 -0.0254 -0.0007 -0.1344 0.0148 -0.1711 + 14 C2 3px -0.1017 0.0794 -0.1295 -0.0347 -0.0180 0.0195 0.0619 0.0036 0.0028 -0.1857 + 15 C2 2py 0.0423 0.1095 -0.1335 0.3509 -0.1197 0.0187 -0.1416 -0.5032 -0.0881 -0.1302 + 16 C2 3py -0.0334 -0.0640 0.0865 -0.1393 0.0392 -0.0028 -0.0169 -0.0118 -0.0092 -0.0049 + 17 C2 2pz -0.1120 -0.0620 0.0579 -0.2357 -0.2989 -0.0022 -0.1356 -0.4985 -0.1546 -0.0019 + 18 C2 3pz 0.0536 0.0282 -0.0262 0.1167 0.0083 -0.0015 0.0043 0.0133 0.0224 -0.0191 + 19 C3 1s -0.0029 0.0068 0.0025 0.0008 -0.0118 -0.0075 0.0149 0.0048 0.0024 0.0069 + 20 C3 2s -0.3073 0.2783 0.1771 -0.0391 -0.1477 -0.1043 0.1433 -0.0163 -0.0241 0.1316 + 21 C3 3s -0.0220 0.0213 0.0148 -0.0037 -0.0079 -0.0123 0.0269 -0.0197 0.0143 0.0217 + 22 C3 2px -0.0713 0.0802 -0.2859 -0.2822 0.0780 0.0071 -0.2460 0.2688 -0.0837 -0.3967 + 23 C3 3px 0.0219 -0.0314 0.1396 0.0695 0.0361 0.0147 0.0326 -0.0071 -0.0093 -0.1941 + 24 C3 2py -0.2081 -0.2189 -0.2283 0.1065 -0.0521 -0.0375 0.2832 -0.2703 0.0313 0.2605 + 25 C3 3py 0.1048 0.1280 0.0689 -0.0791 0.0705 0.0055 0.0338 -0.0180 0.0021 0.0098 + 26 C3 2pz 0.1120 0.1693 -0.0579 -0.1726 -0.2188 0.0061 0.3705 -0.3649 0.1546 0.0053 + 27 C3 3pz -0.0536 -0.0772 0.0262 0.0854 0.0060 0.0042 -0.0117 0.0097 -0.0224 0.0523 + 28 C4 1s -0.0063 0.0015 -0.0063 0.0017 -0.0055 0.0120 -0.0029 0.0000 -0.0066 -0.0102 + 29 C4 2s -0.2515 0.3929 -0.1073 0.0218 -0.0673 0.3852 -0.0112 0.0127 -0.0114 0.2324 + 30 C4 3s -0.0171 0.0249 -0.0130 0.0007 -0.0013 0.0262 0.0046 0.0076 0.0045 -0.0125 + 31 C4 2px -0.0029 -0.0782 -0.0320 -0.0007 -0.1021 0.0211 -0.2477 0.1162 0.6666 1.1275 + 32 C4 3px -0.0380 0.0028 -0.0265 -0.0255 0.0228 0.0284 -0.0484 -0.0026 0.1013 0.5028 + 33 C4 2py 0.1590 -0.0226 -0.0862 0.0033 -0.1332 0.1834 -0.0238 0.0326 0.1007 0.2506 + 34 C4 3py 0.0004 0.0036 0.0810 0.1034 -0.0359 -0.0454 0.0100 0.0228 0.0130 0.1290 + 35 C4 2pz -0.1734 0.2675 0.2388 0.1253 -0.0192 -0.1834 -0.0378 0.0347 0.0574 0.4379 + 36 C4 3pz 0.1282 -0.0500 -0.0333 -0.0245 -0.0222 -0.0235 0.0615 -0.0033 -0.0277 0.3443 + 37 C5 1s 0.0063 0.0004 0.0063 0.0062 -0.0205 0.0032 -0.0008 0.0000 0.0066 -0.0027 + 38 C5 2s 0.2515 0.1053 0.1073 0.0812 -0.2512 0.1032 -0.0030 0.0475 0.0114 0.0623 + 39 C5 3s 0.0171 0.0067 0.0130 0.0024 -0.0050 0.0070 0.0012 0.0283 -0.0045 -0.0034 + 40 C5 2px 0.1391 0.0002 -0.0587 -0.0007 -0.1021 -0.6141 -0.1653 0.1162 -0.2461 0.2593 + 41 C5 3px 0.0194 -0.0096 0.0834 -0.0255 0.0228 0.1858 -0.0833 -0.0026 -0.0394 0.0560 + 42 C5 2py -0.0770 -0.0226 0.0708 0.0010 -0.4869 0.1834 -0.0238 0.4353 -0.6277 0.2506 + 43 C5 3py 0.0327 0.0036 -0.0175 0.0149 0.0432 -0.0454 0.0100 0.0139 -0.0942 0.1290 + 44 C5 2pz 0.1734 0.0717 -0.2388 0.4675 -0.0716 -0.0491 -0.0101 0.1294 -0.0574 0.1173 + 45 C5 3pz -0.1282 -0.0134 0.0333 -0.0914 -0.0829 -0.0063 0.0165 -0.0124 0.0277 0.0923 + 46 C6 1s -0.0063 -0.0011 -0.0063 0.0045 -0.0150 -0.0088 0.0021 0.0000 -0.0066 0.0075 + 47 C6 2s -0.2515 -0.2876 -0.1073 0.0594 -0.1839 -0.2820 0.0082 0.0347 -0.0114 -0.1702 + 48 C6 3s -0.0171 -0.0182 -0.0130 0.0018 -0.0036 -0.0192 -0.0033 0.0207 0.0045 0.0092 + 49 C6 2px -0.1362 -0.0390 0.0907 0.0013 0.2042 -0.2965 -0.2065 -0.2325 -0.4206 0.6934 + 50 C6 3px 0.0187 -0.0034 -0.0569 0.0511 -0.0457 0.1071 -0.0659 0.0052 -0.0619 0.2794 + 51 C6 2py -0.0820 0.0453 0.0154 0.0022 -0.3101 -0.3667 0.0476 0.2340 0.5269 -0.5013 + 52 C6 3py -0.0331 -0.0072 -0.0635 0.0591 0.0036 0.0909 -0.0201 0.0183 0.0812 -0.2580 + 53 C6 2pz -0.1734 -0.1958 0.2388 0.3422 -0.0524 0.1342 0.0277 0.0947 0.0574 -0.3206 + 54 C6 3pz 0.1282 0.0366 -0.0333 -0.0669 -0.0607 0.0172 -0.0450 -0.0091 -0.0277 -0.2520 + + Orbital 21 22 23 24 25 26 27 + Energy -0.1657 -0.0915 -0.0349 -0.0036 0.0352 0.0565 0.0577 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0031 -0.0261 0.1766 -0.0263 -0.0245 0.0810 -0.0446 + 2 C1 2s 0.3419 -0.1731 1.1537 -0.1510 -0.1537 0.5239 -0.3055 + 3 C1 3s 0.0115 -0.0609 0.4861 0.0047 -0.0622 0.1220 -0.1386 + 4 C1 2px 0.5691 -0.1216 0.0369 0.0582 -0.1093 1.3534 -0.0766 + 5 C1 3px 0.3112 -0.0701 -0.2298 0.1235 -0.1371 1.0364 0.0431 + 6 C1 2py 0.0844 0.6187 0.1550 0.0059 -0.0071 -0.0387 0.4378 + 7 C1 3py 0.0767 0.5114 0.0886 -0.2163 0.5549 0.0193 0.1100 + 8 C1 2pz 0.6660 -0.0812 0.0318 0.1336 0.1101 -1.3580 0.0427 + 9 C1 3pz 0.2709 -0.0443 -0.2484 -0.0282 0.1423 -1.0715 0.1574 + 10 C2 1s -0.0031 -0.0975 0.0473 0.0263 -0.0915 0.0217 -0.1665 + 11 C2 2s -0.3419 -0.6459 0.3091 0.1510 -0.5736 0.1404 -1.1400 + 12 C2 3s -0.0115 -0.2271 0.1302 -0.0047 -0.2321 0.0327 -0.5171 + 13 C2 2px -0.2114 -0.1216 -0.5001 -0.0240 -0.1093 1.4875 -0.0767 + 14 C2 3px -0.0892 -0.0701 -0.5366 -0.2491 -0.1371 0.9694 0.0431 + 15 C2 2py -0.5350 0.1977 0.1550 -0.0534 -0.3859 -0.0387 0.1723 + 16 C2 3py -0.3079 0.2686 0.0886 0.0011 0.0798 0.0193 0.2593 + 17 C2 2pz -0.6660 -0.3032 0.0085 -0.1336 0.4110 -0.3639 0.1593 + 18 C2 3pz -0.2709 -0.1653 -0.0666 0.0282 0.5309 -0.2871 0.5874 + 19 C3 1s 0.0031 -0.0714 -0.1293 -0.0263 -0.0670 -0.0593 -0.1219 + 20 C3 2s 0.3419 -0.4728 -0.8446 -0.1510 -0.4199 -0.3835 -0.8345 + 21 C3 3s 0.0115 -0.1663 -0.3558 0.0047 -0.1699 -0.0893 -0.3785 + 22 C3 2px -0.3576 0.2431 -0.2316 -0.0343 0.2187 1.4204 0.1533 + 23 C3 3px -0.2220 0.1401 -0.3832 0.1255 0.2743 1.0029 -0.0862 + 24 C3 2py 0.4506 0.4082 -0.3100 0.0475 -0.1965 0.0774 0.3051 + 25 C3 3py 0.2312 0.3900 -0.1771 0.2151 0.3174 -0.0387 0.1846 + 26 C3 2pz 0.6660 -0.2219 -0.0233 0.1336 0.3009 0.9942 0.1166 + 27 C3 3pz 0.2709 -0.1210 0.1819 -0.0282 0.3886 0.7844 0.4300 + 28 C4 1s -0.0333 -0.0453 0.0936 0.1600 0.0394 -0.1345 0.0114 + 29 C4 2s -0.3423 -0.3100 0.6404 1.0904 0.2734 -0.9329 0.0635 + 30 C4 3s -0.0340 -0.1068 0.2437 0.4206 0.0891 -0.2453 0.0505 + 31 C4 2px -0.3615 -0.1787 0.3112 0.0341 0.2324 0.8500 -0.2378 + 32 C4 3px -0.2622 -0.0669 0.0484 -0.2050 0.0836 0.6492 -0.2221 + 33 C4 2py 0.1370 0.5514 0.0241 -0.4919 -0.9727 0.1630 0.6736 + 34 C4 3py 0.0258 0.4079 -0.0012 -0.5687 -0.2824 0.1156 0.1328 + 35 C4 2pz -0.1117 -0.0494 -0.3402 -0.1903 0.0265 -1.5848 0.1148 + 36 C4 3pz 0.0407 -0.0246 -0.4711 -0.0487 -0.0269 -1.0261 0.1233 + 37 C5 1s 0.0333 -0.1692 0.0251 -0.1600 0.1471 -0.0361 0.0425 + 38 C5 2s 0.3423 -1.1570 0.1716 -1.0904 1.0203 -0.2500 0.2369 + 39 C5 3s 0.0340 -0.3985 0.0653 -0.4206 0.3325 -0.0657 0.1884 + 40 C5 2px 0.2994 -0.1787 0.2275 -0.4431 0.2324 0.2853 -0.2378 + 41 C5 3px 0.1534 -0.0669 0.0524 -0.3900 0.0836 0.2487 -0.2221 + 42 C5 2py 0.2446 -0.0675 0.0241 0.2164 -0.1678 0.1630 -0.1502 + 43 C5 3py 0.2142 0.1762 -0.0012 0.4618 0.0073 0.1156 -0.6367 + 44 C5 2pz 0.1117 -0.1842 -0.0912 0.1903 0.0991 -0.4247 0.4283 + 45 C5 3pz -0.0407 -0.0917 -0.1262 0.0487 -0.1004 -0.2749 0.4601 + 46 C6 1s -0.0333 -0.1239 -0.0685 0.1600 0.1077 0.0985 0.0311 + 47 C6 2s -0.3423 -0.8470 -0.4688 1.0904 0.7469 0.6829 0.1734 + 48 C6 3s -0.0340 -0.2918 -0.1784 0.4206 0.2434 0.1796 0.1379 + 49 C6 2px 0.0622 0.3573 0.2694 0.4089 -0.4647 0.5677 0.4756 + 50 C6 3px 0.1087 0.1338 0.0504 0.5950 -0.1673 0.4490 0.4442 + 51 C6 2py -0.3816 0.2420 -0.0483 0.2755 -0.5702 -0.3261 0.2617 + 52 C6 3py -0.2400 0.2921 0.0023 0.1069 -0.1376 -0.2313 -0.2520 + 53 C6 2pz -0.1117 -0.1348 0.2491 -0.1903 0.0725 1.1602 0.3135 + 54 C6 3pz 0.0407 -0.0671 0.3449 -0.0487 -0.0735 0.7511 0.3368 + + Molecular orbitals for symmetry species 3: b1 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.6816 -11.6804 -11.6798 -11.6665 -11.6648 -11.6648 -1.6754 -1.5692 -1.3578 -1.2320 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.0129 -0.0247 0.0236 0.5766 -0.4078 -0.7062 -0.0370 0.0106 0.0297 -0.0042 + 2 C1 2s -0.0008 -0.0018 0.0009 0.0013 0.0019 0.0022 0.3775 -0.0995 -0.3633 0.1148 + 3 C1 3s -0.0003 -0.0006 0.0002 -0.0014 0.0023 0.0035 -0.0203 0.0109 0.0311 -0.0015 + 4 C1 2px 0.0002 -0.0005 0.0001 -0.0003 -0.0002 -0.0008 -0.0598 0.0025 -0.0871 -0.2269 + 5 C1 3px 0.0004 -0.0002 -0.0002 0.0000 -0.0003 -0.0007 0.0454 -0.0052 0.0269 0.0797 + 6 C1 2py 0.0001 -0.0002 0.0000 -0.0001 -0.0009 0.0001 -0.0160 -0.0758 0.0991 -0.0608 + 7 C1 3py 0.0002 -0.0001 0.0000 0.0000 -0.0004 -0.0002 0.0122 0.0508 -0.0497 0.0214 + 8 C1 2pz 0.0001 0.0007 -0.0004 -0.0002 -0.0005 -0.0008 -0.0675 0.0349 0.0881 0.1649 + 9 C1 3pz 0.0000 0.0005 -0.0002 0.0004 -0.0010 -0.0019 0.0367 -0.0317 -0.0762 -0.0582 + 10 C2 1s -0.0129 0.0247 0.0236 0.5766 -0.4078 0.7062 -0.0370 0.0106 -0.0297 -0.0042 + 11 C2 2s -0.0008 0.0018 0.0009 0.0013 0.0019 -0.0022 0.3775 -0.0995 0.3633 0.1148 + 12 C2 3s -0.0003 0.0006 0.0002 -0.0014 0.0023 -0.0035 -0.0203 0.0109 -0.0311 -0.0015 + 13 C2 2px 0.0001 0.0002 0.0000 -0.0001 -0.0009 -0.0001 -0.0160 -0.0758 -0.0991 -0.0608 + 14 C2 3px 0.0002 0.0001 0.0000 0.0000 -0.0004 0.0002 0.0122 0.0508 0.0497 0.0214 + 15 C2 2py 0.0002 0.0005 0.0001 -0.0003 -0.0002 0.0008 -0.0598 0.0025 0.0871 -0.2269 + 16 C2 3py 0.0004 0.0002 -0.0002 0.0000 -0.0003 0.0007 0.0454 -0.0052 -0.0269 0.0797 + 17 C2 2pz 0.0001 -0.0007 -0.0004 -0.0002 -0.0005 0.0008 -0.0675 0.0349 -0.0881 0.1649 + 18 C2 3pz 0.0000 -0.0005 -0.0002 0.0004 -0.0010 0.0019 0.0367 -0.0317 0.0762 -0.0582 + 19 C3 1s 0.0258 0.0000 0.0236 0.5769 0.8152 0.0000 -0.0370 -0.0213 0.0000 -0.0042 + 20 C3 2s 0.0017 0.0000 0.0009 0.0013 -0.0038 0.0000 0.3775 0.1991 0.0000 0.1148 + 21 C3 3s 0.0006 0.0000 0.0002 -0.0014 -0.0046 0.0000 -0.0203 -0.0218 0.0000 -0.0015 + 22 C3 2px 0.0004 -0.0001 -0.0001 0.0002 -0.0006 0.0004 0.0438 -0.0243 0.1673 0.1661 + 23 C3 3px 0.0006 -0.0001 0.0001 0.0000 -0.0005 0.0000 -0.0332 0.0114 -0.0777 -0.0584 + 24 C3 2py -0.0004 -0.0001 0.0001 -0.0002 0.0006 0.0004 -0.0438 0.0243 0.1673 -0.1661 + 25 C3 3py -0.0006 -0.0001 -0.0001 0.0000 0.0005 0.0000 0.0332 -0.0114 -0.0777 0.0584 + 26 C3 2pz -0.0003 0.0000 -0.0004 -0.0002 0.0009 0.0000 -0.0675 -0.0698 0.0000 0.1649 + 27 C3 3pz 0.0000 0.0000 -0.0002 0.0004 0.0020 0.0000 0.0367 0.0634 0.0000 -0.0582 + 28 C4 1s -0.4078 -0.7060 0.5764 -0.0237 0.0127 0.0242 -0.0127 0.0232 0.0064 0.0125 + 29 C4 2s 0.0000 0.0035 -0.0028 -0.0003 -0.0010 -0.0016 0.1165 -0.2558 -0.2590 -0.2160 + 30 C4 3s 0.0016 0.0042 -0.0032 -0.0002 -0.0004 -0.0005 -0.0085 0.0216 -0.0011 0.0125 + 31 C4 2px 0.0000 -0.0015 0.0004 0.0003 0.0001 -0.0008 -0.0299 0.0761 0.0499 0.0422 + 32 C4 3px -0.0006 -0.0023 0.0012 0.0002 0.0001 -0.0007 0.0358 -0.0495 -0.0306 -0.0309 + 33 C4 2py -0.0010 -0.0004 0.0001 0.0001 0.0000 0.0003 -0.0080 -0.1243 0.0618 0.0113 + 34 C4 3py -0.0005 -0.0004 0.0003 0.0001 0.0001 0.0003 0.0096 0.0539 -0.0151 -0.0083 + 35 C4 2pz -0.0002 0.0001 0.0006 0.0005 -0.0003 0.0004 0.0609 0.0218 -0.1741 -0.1728 + 36 C4 3pz -0.0005 0.0001 0.0005 0.0002 -0.0002 0.0007 -0.0563 -0.0269 0.0860 0.0546 + 37 C5 1s -0.4078 0.7060 0.5764 -0.0237 0.0127 -0.0242 -0.0127 0.0232 -0.0064 0.0125 + 38 C5 2s 0.0000 -0.0035 -0.0028 -0.0003 -0.0010 0.0016 0.1165 -0.2558 0.2590 -0.2160 + 39 C5 3s 0.0016 -0.0042 -0.0032 -0.0002 -0.0004 0.0005 -0.0085 0.0216 0.0011 0.0125 + 40 C5 2px -0.0010 0.0004 0.0001 0.0001 0.0000 -0.0003 -0.0080 -0.1243 -0.0618 0.0113 + 41 C5 3px -0.0005 0.0004 0.0003 0.0001 0.0001 -0.0003 0.0096 0.0539 0.0151 -0.0083 + 42 C5 2py 0.0000 0.0015 0.0004 0.0003 0.0001 0.0008 -0.0299 0.0761 -0.0499 0.0422 + 43 C5 3py -0.0006 0.0023 0.0012 0.0002 0.0001 0.0007 0.0358 -0.0495 0.0306 -0.0309 + 44 C5 2pz -0.0002 -0.0001 0.0006 0.0005 -0.0003 -0.0004 0.0609 0.0218 0.1741 -0.1728 + 45 C5 3pz -0.0005 -0.0001 0.0005 0.0002 -0.0002 -0.0007 -0.0563 -0.0269 -0.0860 0.0546 + 46 C6 1s 0.8159 0.0000 0.5762 -0.0237 -0.0254 0.0000 -0.0127 -0.0464 0.0000 0.0125 + 47 C6 2s 0.0000 0.0000 -0.0028 -0.0003 0.0019 0.0000 0.1165 0.5117 0.0000 -0.2160 + 48 C6 3s -0.0032 0.0000 -0.0032 -0.0002 0.0009 0.0000 -0.0085 -0.0432 0.0000 0.0125 + 49 C6 2px -0.0004 0.0000 -0.0003 -0.0002 0.0002 0.0008 0.0219 0.0584 0.0662 -0.0309 + 50 C6 3px -0.0011 0.0003 -0.0009 -0.0002 0.0002 0.0007 -0.0262 -0.0479 -0.0095 0.0226 + 51 C6 2py 0.0004 0.0000 0.0003 0.0002 -0.0002 0.0008 -0.0219 -0.0584 0.0662 0.0309 + 52 C6 3py 0.0011 0.0003 0.0009 0.0002 -0.0002 0.0007 0.0262 0.0479 -0.0095 -0.0226 + 53 C6 2pz 0.0004 0.0000 0.0006 0.0005 0.0005 0.0000 0.0609 -0.0436 0.0000 -0.1728 + 54 C6 3pz 0.0009 0.0000 0.0005 0.0002 0.0003 0.0000 -0.0563 0.0538 0.0000 0.0546 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -1.1777 -1.1449 -0.9354 -0.9299 -0.9247 -0.7452 -0.3659 -0.2373 -0.2214 -0.1955 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0048 0.0072 0.0038 0.0156 -0.0019 -0.0008 0.0114 0.0048 -0.0304 -0.0281 + 2 C1 2s -0.2729 0.1065 0.0284 0.2275 -0.1819 -0.0198 -0.0135 -0.0799 -0.2849 -0.4251 + 3 C1 3s -0.0080 0.0146 0.0038 0.0083 -0.0073 0.0078 0.0052 -0.0078 -0.0486 -0.0214 + 4 C1 2px 0.0598 0.0484 0.2100 0.2578 0.1176 -0.0180 -0.4171 -0.3754 -0.3327 -0.4117 + 5 C1 3px -0.0275 -0.0311 -0.0843 -0.0213 -0.0612 0.0368 -0.1014 -0.0983 -0.1281 -0.1695 + 6 C1 2py -0.2302 0.0812 -0.3345 0.0691 0.2743 -0.0818 -0.1543 0.0649 -0.0891 -0.2841 + 7 C1 3py 0.1467 -0.0217 0.0644 -0.0057 -0.0892 0.0019 -0.0169 -0.1069 -0.0343 -0.0882 + 8 C1 2pz 0.0180 -0.0626 -0.0950 0.3321 -0.1782 -0.1338 -0.5692 -0.4344 -0.0301 -0.5057 + 9 C1 3pz -0.0283 0.0364 0.0607 -0.0366 0.0615 -0.0191 -0.0890 -0.1421 -0.0829 -0.3639 + 10 C2 1s 0.0048 -0.0072 0.0038 0.0156 0.0019 -0.0008 -0.0114 0.0048 -0.0304 0.0281 + 11 C2 2s -0.2729 -0.1065 0.0284 0.2275 0.1819 -0.0198 0.0135 -0.0799 -0.2849 0.4251 + 12 C2 3s -0.0080 -0.0146 0.0038 0.0083 0.0073 0.0078 -0.0052 -0.0078 -0.0486 0.0214 + 13 C2 2px -0.2302 -0.0812 -0.3345 0.0691 -0.2743 -0.0818 0.1543 0.0649 -0.0891 0.2841 + 14 C2 3px 0.1467 0.0217 0.0644 -0.0057 0.0892 0.0019 0.0169 -0.1069 -0.0343 0.0882 + 15 C2 2py 0.0598 -0.0484 0.2100 0.2578 -0.1176 -0.0180 0.4171 -0.3754 -0.3327 0.4117 + 16 C2 3py -0.0275 0.0311 -0.0843 -0.0213 0.0612 0.0368 0.1014 -0.0983 -0.1281 0.1695 + 17 C2 2pz 0.0180 0.0626 -0.0950 0.3321 0.1782 -0.1338 0.5692 -0.4344 -0.0301 0.5057 + 18 C2 3pz -0.0283 -0.0364 0.0607 -0.0366 -0.0615 -0.0191 0.0890 -0.1421 -0.0829 0.3639 + 19 C3 1s -0.0096 0.0000 -0.0076 0.0156 0.0000 0.0017 0.0000 -0.0097 -0.0304 0.0000 + 20 C3 2s 0.5459 0.0000 -0.0569 0.2275 0.0000 0.0396 0.0000 0.1598 -0.2849 0.0000 + 21 C3 3s 0.0159 0.0000 -0.0077 0.0083 0.0000 -0.0155 0.0000 0.0156 -0.0486 0.0000 + 22 C3 2px -0.0025 0.0932 0.1644 -0.1887 0.3316 -0.0545 -0.0582 -0.4891 0.2435 -0.2374 + 23 C3 3px 0.0162 -0.0183 -0.0917 0.0156 -0.0995 0.0510 0.0141 -0.1734 0.0938 -0.0585 + 24 C3 2py 0.0025 0.0932 -0.1644 0.1887 0.3316 0.0545 -0.0582 0.4891 -0.2435 -0.2374 + 25 C3 3py -0.0162 -0.0183 0.0917 -0.0156 -0.0995 -0.0510 0.0141 0.1734 -0.0938 -0.0585 + 26 C3 2pz -0.0360 0.0000 0.1899 0.3321 0.0000 0.2676 0.0000 0.8688 -0.0301 0.0000 + 27 C3 3pz 0.0567 0.0000 -0.1214 -0.0366 0.0000 0.0382 0.0000 0.2842 -0.0829 0.0000 + 28 C4 1s -0.0001 0.0025 0.0073 0.0041 0.0030 -0.0045 0.0104 -0.0128 -0.0099 0.0049 + 29 C4 2s 0.1274 0.5542 0.1608 0.0361 0.1570 -0.0530 0.0917 -0.0439 0.2110 0.2560 + 30 C4 3s 0.0065 0.0314 0.0116 0.0047 0.0118 0.0058 -0.0024 -0.0089 -0.0335 0.0348 + 31 C4 2px 0.0062 -0.0638 0.0089 0.1165 -0.0376 -0.3496 -0.4569 0.1804 0.8283 0.9105 + 32 C4 3px 0.0227 0.0287 -0.0047 0.0199 -0.0033 -0.0014 -0.0319 0.0399 0.4139 0.3847 + 33 C4 2py 0.0755 0.1919 -0.1335 0.0312 -0.1161 -0.1203 -0.0874 0.0738 0.2219 0.1296 + 34 C4 3py -0.0966 -0.0969 0.0474 0.0053 0.0346 0.0061 -0.0152 0.0926 0.1109 0.0836 + 35 C4 2pz -0.1543 -0.1192 0.1990 0.0224 0.3135 -0.0496 -0.0875 0.1037 0.2646 0.0789 + 36 C4 3pz 0.0573 -0.0186 -0.0436 -0.0311 -0.0580 -0.0035 -0.0225 -0.0228 0.1577 0.0372 + 37 C5 1s -0.0001 -0.0025 0.0073 0.0041 -0.0030 -0.0045 -0.0104 -0.0128 -0.0099 -0.0049 + 38 C5 2s 0.1274 -0.5542 0.1608 0.0361 -0.1570 -0.0530 -0.0917 -0.0439 0.2110 -0.2560 + 39 C5 3s 0.0065 -0.0314 0.0116 0.0047 -0.0118 0.0058 0.0024 -0.0089 -0.0335 -0.0348 + 40 C5 2px 0.0755 -0.1919 -0.1335 0.0312 0.1161 -0.1203 0.0874 0.0738 0.2219 -0.1296 + 41 C5 3px -0.0966 0.0969 0.0474 0.0053 -0.0346 0.0061 0.0152 0.0926 0.1109 -0.0836 + 42 C5 2py 0.0062 0.0638 0.0089 0.1165 0.0376 -0.3496 0.4569 0.1804 0.8283 -0.9105 + 43 C5 3py 0.0227 -0.0287 -0.0047 0.0199 0.0033 -0.0014 0.0319 0.0399 0.4139 -0.3847 + 44 C5 2pz -0.1543 0.1192 0.1990 0.0224 -0.3135 -0.0496 0.0875 0.1037 0.2646 -0.0789 + 45 C5 3pz 0.0573 0.0186 -0.0436 -0.0311 0.0580 -0.0035 0.0225 -0.0228 0.1577 -0.0372 + 46 C6 1s 0.0002 0.0000 -0.0147 0.0041 0.0000 0.0089 0.0000 0.0256 -0.0099 0.0000 + 47 C6 2s -0.2549 0.0000 -0.3215 0.0361 0.0000 0.1060 0.0000 0.0878 0.2110 0.0000 + 48 C6 3s -0.0129 0.0000 -0.0232 0.0047 0.0000 -0.0117 0.0000 0.0178 -0.0335 0.0000 + 49 C6 2px 0.0361 0.2855 -0.0367 -0.0853 -0.1449 -0.5217 0.0479 0.2735 -0.6063 -0.1562 + 50 C6 3px -0.0044 -0.1429 0.0110 -0.0146 0.0485 0.0003 -0.0091 0.0884 -0.3030 -0.0267 + 51 C6 2py -0.0361 0.2855 0.0367 0.0853 -0.1449 0.5217 0.0479 -0.2735 0.6063 -0.1562 + 52 C6 3py 0.0044 -0.1429 -0.0110 0.0146 0.0485 -0.0003 -0.0091 -0.0884 0.3030 -0.0267 + 53 C6 2pz 0.3086 0.0000 -0.3980 0.0224 0.0000 0.0992 0.0000 -0.2074 0.2646 0.0000 + 54 C6 3pz -0.1146 0.0000 0.0871 -0.0311 0.0000 0.0070 0.0000 0.0457 0.1577 0.0000 + + Orbital 21 22 23 24 25 + Energy -0.0994 -0.0668 -0.0213 -0.0044 0.0661 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.1427 -0.0608 -0.0121 0.2075 -0.0803 + 2 C1 2s 0.9903 -0.4210 -0.1190 1.4225 -0.5171 + 3 C1 3s 0.3459 -0.1333 -0.0142 0.4980 -0.1081 + 4 C1 2px 0.2460 0.1611 -0.1134 -0.5205 0.1243 + 5 C1 3px 0.1529 0.0806 -0.2391 -0.5855 -0.1527 + 6 C1 2py 0.0659 0.2060 -0.0304 0.1105 0.3360 + 7 C1 3py 0.0410 0.2414 -0.0641 0.0825 0.1712 + 8 C1 2pz -0.2258 -0.1922 0.2596 0.1087 -0.1721 + 9 C1 3pz -0.3021 -0.0900 0.1119 -0.0621 -0.0898 + 10 C2 1s 0.1427 -0.0608 -0.0121 -0.2075 -0.0803 + 11 C2 2s 0.9903 -0.4210 -0.1190 -1.4225 -0.5171 + 12 C2 3s 0.3459 -0.1333 -0.0142 -0.4980 -0.1081 + 13 C2 2px 0.0659 0.2060 -0.0304 -0.1105 0.3360 + 14 C2 3px 0.0410 0.2414 -0.0641 -0.0825 0.1712 + 15 C2 2py 0.2460 0.1611 -0.1134 0.5205 0.1243 + 16 C2 3py 0.1529 0.0806 -0.2391 0.5855 -0.1527 + 17 C2 2pz -0.2258 -0.1922 0.2596 -0.1087 -0.1721 + 18 C2 3pz -0.3021 -0.0900 0.1119 0.0621 -0.0898 + 19 C3 1s 0.1427 0.1216 -0.0121 0.0000 0.1607 + 20 C3 2s 0.9903 0.8420 -0.1190 0.0000 1.0342 + 21 C3 3s 0.3459 0.2666 -0.0142 0.0000 0.2162 + 22 C3 2px -0.1801 0.2954 0.0830 0.3414 0.2928 + 23 C3 3px -0.1120 0.1985 0.1751 0.3270 -0.1459 + 24 C3 2py 0.1801 -0.2954 -0.0830 0.3414 -0.2928 + 25 C3 3py 0.1120 -0.1985 -0.1751 0.3270 0.1459 + 26 C3 2pz -0.2258 0.3844 0.2596 0.0000 0.3443 + 27 C3 3pz -0.3021 0.1800 0.1119 0.0000 0.1796 + 28 C4 1s -0.0272 -0.1031 0.1976 -0.0335 -0.0467 + 29 C4 2s -0.1650 -0.7033 1.3128 -0.1882 -0.2930 + 30 C4 3s -0.0527 -0.2524 0.4170 0.0557 -0.0181 + 31 C4 2px 0.4690 -0.2745 -0.0685 0.0265 -0.3536 + 32 C4 3px 0.2811 -0.0764 -0.1429 -0.2080 -0.4593 + 33 C4 2py 0.1257 0.6175 -0.0184 0.2093 0.6970 + 34 C4 3py 0.0753 0.5000 -0.0383 0.2864 0.0963 + 35 C4 2pz -0.4379 0.1048 -0.1777 0.2453 0.2778 + 36 C4 3pz -0.2897 0.0713 -0.4408 -0.0059 0.1544 + 37 C5 1s -0.0272 -0.1031 0.1976 0.0335 -0.0467 + 38 C5 2s -0.1650 -0.7033 1.3128 0.1882 -0.2930 + 39 C5 3s -0.0527 -0.2524 0.4170 -0.0557 -0.0181 + 40 C5 2px 0.1257 0.6175 -0.0184 -0.2093 0.6970 + 41 C5 3px 0.0753 0.5000 -0.0383 -0.2864 0.0963 + 42 C5 2py 0.4690 -0.2745 -0.0685 -0.0265 -0.3536 + 43 C5 3py 0.2811 -0.0764 -0.1429 0.2080 -0.4593 + 44 C5 2pz -0.4379 0.1048 -0.1777 -0.2453 0.2778 + 45 C5 3pz -0.2897 0.0713 -0.4408 0.0059 0.1544 + 46 C6 1s -0.0272 0.2063 0.1976 0.0000 0.0933 + 47 C6 2s -0.1650 1.4066 1.3128 0.0000 0.5859 + 48 C6 3s -0.0527 0.5049 0.4170 0.0000 0.0363 + 49 C6 2px -0.3434 -0.1489 0.0502 0.2762 -0.2280 + 50 C6 3px -0.2058 0.0786 0.1046 0.4674 -0.5921 + 51 C6 2py 0.3434 0.1489 -0.0502 0.2762 0.2280 + 52 C6 3py 0.2058 -0.0786 -0.1046 0.4674 0.5921 + 53 C6 2pz -0.4379 -0.2096 -0.1777 0.0000 -0.5557 + 54 C6 3pz -0.2897 -0.1426 -0.4408 0.0000 -0.3087 + + Molecular orbitals for symmetry species 4: b3 + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.6820 -11.6810 -11.6799 -11.6660 -11.6660 -11.6642 -1.7304 -1.5555 -1.3658 -1.3616 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.0243 0.0185 0.0083 0.7819 -0.2327 -0.5764 -0.0284 0.0128 0.0008 0.0249 + 2 C1 2s -0.0008 0.0009 0.0006 0.0008 -0.0003 0.0045 0.2816 -0.1295 -0.1289 -0.5597 + 3 C1 3s -0.0004 0.0002 0.0002 -0.0027 0.0008 0.0040 -0.0124 0.0111 -0.0064 0.0120 + 4 C1 2px 0.0001 0.0000 0.0002 0.0005 -0.0001 -0.0013 -0.0036 0.0394 -0.0513 0.0700 + 5 C1 3px 0.0004 -0.0003 0.0002 0.0009 -0.0004 -0.0011 0.0004 -0.0246 0.0393 -0.0789 + 6 C1 2py 0.0003 -0.0001 -0.0006 0.0002 0.0001 -0.0003 -0.0093 -0.1198 0.0689 0.0542 + 7 C1 3py 0.0004 -0.0001 -0.0007 0.0005 0.0006 -0.0002 0.0168 0.0544 -0.0239 -0.0480 + 8 C1 2pz 0.0008 0.0002 -0.0001 0.0006 -0.0002 -0.0009 -0.0788 0.0290 0.0650 0.0129 + 9 C1 3pz 0.0006 0.0003 -0.0001 0.0015 -0.0005 -0.0018 0.0581 -0.0159 -0.0174 -0.0079 + 10 C2 1s -0.0065 -0.0185 0.0310 0.1896 -0.7933 0.5764 -0.0076 0.0476 -0.0008 0.0067 + 11 C2 2s -0.0002 -0.0009 0.0021 0.0002 -0.0009 -0.0045 0.0755 -0.4835 0.1289 -0.1500 + 12 C2 3s -0.0001 -0.0002 0.0007 -0.0006 0.0027 -0.0040 -0.0033 0.0413 0.0064 0.0032 + 13 C2 2px -0.0008 0.0000 0.0002 -0.0002 -0.0001 0.0004 0.0287 0.0394 0.0853 -0.1179 + 14 C2 3px -0.0008 0.0001 0.0002 -0.0007 -0.0003 0.0004 -0.0579 -0.0246 -0.0404 0.0872 + 15 C2 2py 0.0003 0.0000 0.0002 0.0002 -0.0002 0.0012 -0.0093 0.0167 0.0099 0.0542 + 16 C2 3py 0.0004 0.0003 0.0000 0.0004 -0.0006 0.0011 0.0168 -0.0310 -0.0220 -0.0480 + 17 C2 2pz 0.0002 -0.0002 -0.0005 0.0001 -0.0006 0.0009 -0.0211 0.1084 -0.0650 0.0035 + 18 C2 3pz 0.0002 -0.0003 -0.0002 0.0004 -0.0016 0.0018 0.0156 -0.0595 0.0174 -0.0021 + 19 C3 1s 0.0178 0.0185 0.0227 -0.5927 -0.5609 -0.5761 0.0208 0.0349 0.0008 -0.0182 + 20 C3 2s 0.0006 0.0009 0.0016 -0.0006 -0.0006 0.0045 -0.2061 -0.3539 -0.1289 0.4097 + 21 C3 3s 0.0003 0.0002 0.0005 0.0020 0.0019 0.0040 0.0090 0.0303 -0.0064 -0.0088 + 22 C3 2px -0.0003 0.0001 -0.0005 0.0002 0.0002 0.0008 0.0125 -0.0788 -0.0340 -0.0240 + 23 C3 3px -0.0002 0.0002 -0.0004 0.0002 0.0007 0.0007 -0.0287 0.0493 0.0011 0.0042 + 24 C3 2py -0.0005 0.0000 -0.0002 -0.0004 0.0000 -0.0010 0.0186 -0.0516 -0.0788 -0.1085 + 25 C3 3py -0.0007 -0.0002 -0.0004 -0.0009 0.0001 -0.0009 -0.0337 0.0117 0.0460 0.0959 + 26 C3 2pz -0.0006 0.0002 -0.0004 -0.0005 -0.0004 -0.0009 0.0577 0.0794 0.0650 -0.0094 + 27 C3 3pz -0.0004 0.0003 -0.0001 -0.0011 -0.0011 -0.0018 -0.0425 -0.0436 -0.0174 0.0058 + 28 C4 1s -0.7879 0.5769 0.2109 -0.0240 0.0088 0.0183 -0.0473 0.0059 0.0241 -0.0121 + 29 C4 2s -0.0012 -0.0013 -0.0011 0.0008 -0.0006 -0.0011 0.4585 -0.0491 -0.3804 0.3449 + 30 C4 3s 0.0025 -0.0029 -0.0012 0.0006 -0.0003 -0.0004 -0.0254 0.0070 0.0246 -0.0013 + 31 C4 2px -0.0003 0.0010 0.0003 -0.0005 0.0002 0.0001 -0.0934 0.0194 -0.0235 0.0038 + 32 C4 3px -0.0011 0.0014 0.0005 -0.0005 0.0002 0.0002 0.0637 -0.0182 -0.0036 0.0090 + 33 C4 2py 0.0000 -0.0003 -0.0001 -0.0004 -0.0008 -0.0001 -0.0366 -0.0179 0.2014 -0.0169 + 34 C4 3py -0.0004 0.0004 0.0001 -0.0004 -0.0008 -0.0001 0.0320 0.0108 -0.0928 0.0101 + 35 C4 2pz 0.0002 0.0001 0.0002 -0.0002 0.0000 -0.0002 -0.0383 -0.0364 0.0552 -0.1542 + 36 C4 3pz -0.0005 0.0003 0.0002 -0.0005 0.0001 0.0000 0.0334 0.0207 -0.0282 0.1533 + 37 C5 1s -0.2112 -0.5764 0.7875 -0.0057 0.0306 -0.0183 -0.0127 0.0219 -0.0241 -0.0032 + 38 C5 2s -0.0003 0.0013 -0.0041 0.0002 -0.0022 0.0011 0.1228 -0.1834 0.3804 0.0924 + 39 C5 3s 0.0007 0.0029 -0.0046 0.0001 -0.0009 0.0004 -0.0068 0.0260 -0.0246 -0.0003 + 40 C5 2px -0.0001 -0.0007 0.0003 0.0007 0.0002 -0.0001 0.0335 0.0194 0.1862 0.0625 + 41 C5 3px 0.0002 -0.0004 0.0005 0.0008 0.0002 -0.0001 -0.0471 -0.0182 -0.0785 -0.0260 + 42 C5 2py 0.0000 -0.0007 0.0008 -0.0004 -0.0001 0.0000 -0.0366 0.0493 -0.0803 -0.0169 + 43 C5 3py -0.0004 -0.0014 0.0019 -0.0004 -0.0001 -0.0001 0.0320 -0.0523 0.0496 0.0101 + 44 C5 2pz 0.0000 -0.0001 0.0008 -0.0001 -0.0001 0.0002 -0.0103 -0.1359 -0.0552 -0.0413 + 45 C5 3pz -0.0001 -0.0003 0.0008 -0.0001 0.0002 0.0000 0.0089 0.0772 0.0282 0.0411 + 46 C6 1s 0.5771 0.5767 0.5762 0.0184 0.0218 0.0183 0.0346 0.0161 0.0241 0.0088 + 47 C6 2s 0.0009 -0.0014 -0.0030 -0.0007 -0.0016 -0.0011 -0.3356 -0.1342 -0.3804 -0.2525 + 48 C6 3s -0.0018 -0.0029 -0.0033 -0.0004 -0.0007 -0.0004 0.0186 0.0190 0.0246 0.0009 + 49 C6 2px -0.0002 -0.0002 -0.0006 0.0001 -0.0004 0.0000 -0.0300 -0.0388 -0.1626 0.0332 + 50 C6 3px -0.0005 -0.0010 -0.0010 0.0001 -0.0004 0.0000 0.0083 0.0365 0.0822 -0.0085 + 51 C6 2py 0.0001 0.0010 0.0003 0.0007 -0.0005 0.0001 0.0732 0.0157 -0.1211 0.0339 + 52 C6 3py 0.0007 0.0010 0.0010 0.0007 -0.0005 0.0002 -0.0640 -0.0207 0.0432 -0.0202 + 53 C6 2pz -0.0001 0.0001 0.0006 0.0001 -0.0001 -0.0002 0.0280 -0.0995 0.0552 0.1129 + 54 C6 3pz 0.0003 0.0003 0.0006 0.0004 0.0001 0.0000 -0.0244 0.0565 -0.0282 -0.1122 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -1.1372 -1.0874 -1.0006 -0.9605 -0.9501 -0.9218 -0.7722 -0.6234 -0.4023 -0.1773 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 C1 1s -0.0029 0.0025 0.0025 -0.0011 0.0161 -0.0027 0.0054 -0.0066 -0.0024 0.0025 + 2 C1 2s -0.3073 0.1019 0.1771 0.0534 0.2017 -0.0382 0.0524 0.0222 0.0241 0.0482 + 3 C1 3s -0.0220 0.0078 0.0148 0.0050 0.0108 -0.0045 0.0099 0.0269 -0.0143 0.0079 + 4 C1 2px -0.0423 -0.1095 0.1335 -0.3509 0.1197 -0.0187 0.1416 0.5032 -0.0881 0.1302 + 5 C1 3px 0.0334 0.0640 -0.0865 0.1393 -0.0392 0.0028 0.0169 0.0118 -0.0092 0.0049 + 6 C1 2py -0.2159 0.1094 -0.3407 -0.1411 0.0390 0.0254 0.0007 0.1344 0.0148 0.1711 + 7 C1 3py 0.1017 -0.0794 0.1295 0.0347 0.0180 -0.0195 -0.0619 -0.0036 0.0028 0.1857 + 8 C1 2pz 0.1120 0.0620 -0.0579 0.2357 0.2989 0.0022 0.1356 0.4985 -0.1546 0.0019 + 9 C1 3pz -0.0536 -0.0282 0.0262 -0.1167 -0.0083 0.0015 -0.0043 -0.0133 0.0224 0.0191 + 10 C2 1s 0.0029 0.0093 -0.0025 -0.0003 0.0043 -0.0102 0.0203 -0.0018 0.0024 0.0094 + 11 C2 2s 0.3073 0.3801 -0.1771 0.0143 0.0541 -0.1425 0.1957 0.0060 -0.0241 0.1798 + 12 C2 3s 0.0220 0.0292 -0.0148 0.0013 0.0029 -0.0169 0.0368 0.0072 0.0143 0.0296 + 13 C2 2px -0.1658 -0.1095 -0.3618 0.1379 -0.0155 -0.0187 0.1416 0.0375 0.0568 0.1302 + 14 C2 3px 0.0714 0.0640 0.1554 0.0190 -0.1017 0.0028 0.0169 0.0242 0.0070 0.0049 + 15 C2 2py 0.1446 -0.2698 0.0547 -0.1411 0.0390 -0.0395 0.4913 0.1344 0.0689 0.6223 + 16 C2 3py -0.0798 0.1423 0.0101 0.0347 0.0180 -0.0099 -0.0033 -0.0036 0.0065 0.2026 + 17 C2 2pz -0.1120 0.2313 0.0579 0.0632 0.0801 0.0083 0.5061 0.1336 0.1546 0.0072 + 18 C2 3pz 0.0536 -0.1054 -0.0262 -0.0313 -0.0022 0.0057 -0.0160 -0.0036 -0.0224 0.0714 + 19 C3 1s -0.0029 0.0068 0.0025 0.0008 -0.0118 -0.0075 0.0149 0.0048 -0.0024 0.0069 + 20 C3 2s -0.3073 0.2783 0.1771 -0.0391 -0.1477 -0.1043 0.1433 -0.0163 0.0241 0.1316 + 21 C3 3s -0.0220 0.0213 0.0148 -0.0037 -0.0079 -0.0123 0.0269 -0.0197 -0.0143 0.0217 + 22 C3 2px 0.2081 0.2189 0.2283 -0.1065 0.0521 0.0375 -0.2832 0.2703 0.0313 -0.2605 + 23 C3 3px -0.1048 -0.1280 -0.0689 0.0791 -0.0705 -0.0055 -0.0338 0.0180 0.0021 -0.0098 + 24 C3 2py 0.0713 -0.0802 0.2859 0.2822 -0.0780 -0.0071 0.2460 -0.2688 -0.0837 0.3967 + 25 C3 3py -0.0219 0.0314 -0.1396 -0.0695 -0.0361 -0.0147 -0.0326 0.0071 -0.0093 0.1941 + 26 C3 2pz 0.1120 0.1693 -0.0579 -0.1726 -0.2188 0.0061 0.3705 -0.3649 -0.1546 0.0053 + 27 C3 3pz -0.0536 -0.0772 0.0262 0.0854 0.0060 0.0042 -0.0117 0.0097 0.0224 0.0523 + 28 C4 1s -0.0063 -0.0004 -0.0063 -0.0062 0.0205 -0.0032 0.0008 0.0000 0.0066 0.0027 + 29 C4 2s -0.2515 -0.1053 -0.1073 -0.0812 0.2512 -0.1032 0.0030 -0.0475 0.0114 -0.0623 + 30 C4 3s -0.0171 -0.0067 -0.0130 -0.0024 0.0050 -0.0070 -0.0012 -0.0283 -0.0045 0.0034 + 31 C4 2px 0.0770 0.0226 -0.0708 -0.0010 0.4869 -0.1834 0.0238 -0.4353 -0.6277 -0.2506 + 32 C4 3px -0.0327 -0.0036 0.0175 -0.0149 -0.0432 0.0454 -0.0100 -0.0139 -0.0942 -0.1290 + 33 C4 2py -0.1391 -0.0002 0.0587 0.0007 0.1021 0.6141 0.1653 -0.1162 -0.2461 -0.2593 + 34 C4 3py -0.0194 0.0096 -0.0834 0.0255 -0.0228 -0.1858 0.0833 0.0026 -0.0394 -0.0560 + 35 C4 2pz -0.1734 -0.0717 0.2388 -0.4675 0.0716 0.0491 0.0101 -0.1294 -0.0574 -0.1173 + 36 C4 3pz 0.1282 0.0134 -0.0333 0.0914 0.0829 0.0063 -0.0165 0.0124 0.0277 -0.0923 + 37 C5 1s 0.0063 -0.0015 0.0063 -0.0017 0.0055 -0.0120 0.0029 0.0000 -0.0066 0.0102 + 38 C5 2s 0.2515 -0.3929 0.1073 -0.0218 0.0673 -0.3852 0.0112 -0.0127 -0.0114 -0.2324 + 39 C5 3s 0.0171 -0.0249 0.0130 -0.0007 0.0013 -0.0262 -0.0046 -0.0076 0.0045 0.0125 + 40 C5 2px -0.1590 0.0226 0.0862 -0.0033 0.1332 -0.1834 0.0238 -0.0326 0.1007 -0.2506 + 41 C5 3px -0.0004 -0.0036 -0.0810 -0.1034 0.0359 0.0454 -0.0100 -0.0228 0.0130 -0.1290 + 42 C5 2py 0.0029 0.0782 0.0320 0.0007 0.1021 -0.0211 0.2477 -0.1162 0.6666 -1.1275 + 43 C5 3py 0.0380 -0.0028 0.0265 0.0255 -0.0228 -0.0284 0.0484 0.0026 0.1013 -0.5028 + 44 C5 2pz 0.1734 -0.2675 -0.2388 -0.1253 0.0192 0.1834 0.0378 -0.0347 0.0574 -0.4379 + 45 C5 3pz -0.1282 0.0500 0.0333 0.0245 0.0222 0.0235 -0.0615 0.0033 -0.0277 -0.3443 + 46 C6 1s -0.0063 -0.0011 -0.0063 0.0045 -0.0150 -0.0088 0.0021 0.0000 0.0066 0.0075 + 47 C6 2s -0.2515 -0.2876 -0.1073 0.0594 -0.1839 -0.2820 0.0082 0.0347 0.0114 -0.1702 + 48 C6 3s -0.0171 -0.0182 -0.0130 0.0018 -0.0036 -0.0192 -0.0033 0.0207 -0.0045 0.0092 + 49 C6 2px 0.0820 -0.0453 -0.0154 -0.0022 0.3101 0.3667 -0.0476 -0.2340 0.5269 0.5013 + 50 C6 3px 0.0331 0.0072 0.0635 -0.0591 -0.0036 -0.0909 0.0201 -0.0183 0.0812 0.2580 + 51 C6 2py 0.1362 0.0390 -0.0907 -0.0013 -0.2042 0.2965 0.2065 0.2325 -0.4206 -0.6934 + 52 C6 3py -0.0187 0.0034 0.0569 -0.0511 0.0457 -0.1071 0.0659 -0.0052 -0.0619 -0.2794 + 53 C6 2pz -0.1734 -0.1958 0.2388 0.3422 -0.0524 0.1342 0.0277 0.0947 -0.0574 -0.3206 + 54 C6 3pz 0.1282 0.0366 -0.0333 -0.0669 -0.0607 0.0172 -0.0450 -0.0091 0.0277 -0.2520 + + Orbital 21 22 23 24 25 26 27 + Energy -0.1657 -0.0915 -0.0349 -0.0036 0.0352 0.0565 0.0577 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0031 0.0975 -0.0473 -0.0263 0.0915 -0.0217 0.1665 + 2 C1 2s 0.3419 0.6459 -0.3091 -0.1510 0.5736 -0.1404 1.1400 + 3 C1 3s 0.0115 0.2271 -0.1302 0.0047 0.2321 -0.0327 0.5171 + 4 C1 2px 0.5350 -0.1977 -0.1550 0.0534 0.3859 0.0387 -0.1723 + 5 C1 3px 0.3079 -0.2686 -0.0886 -0.0011 -0.0798 -0.0193 -0.2593 + 6 C1 2py 0.2114 0.1216 0.5001 0.0240 0.1093 -1.4875 0.0767 + 7 C1 3py 0.0892 0.0701 0.5366 0.2491 0.1371 -0.9694 -0.0431 + 8 C1 2pz 0.6660 0.3032 -0.0085 0.1336 -0.4110 0.3639 -0.1593 + 9 C1 3pz 0.2709 0.1653 0.0666 -0.0282 -0.5309 0.2871 -0.5874 + 10 C2 1s -0.0031 0.0261 -0.1766 0.0263 0.0245 -0.0810 0.0446 + 11 C2 2s -0.3419 0.1731 -1.1537 0.1510 0.1537 -0.5239 0.3055 + 12 C2 3s -0.0115 0.0609 -0.4861 -0.0047 0.0622 -0.1220 0.1386 + 13 C2 2px -0.0844 -0.6187 -0.1550 -0.0059 0.0071 0.0387 -0.4378 + 14 C2 3px -0.0767 -0.5114 -0.0886 0.2163 -0.5549 -0.0193 -0.1100 + 15 C2 2py -0.5691 0.1216 -0.0369 -0.0582 0.1093 -1.3534 0.0766 + 16 C2 3py -0.3112 0.0701 0.2298 -0.1235 0.1371 -1.0364 -0.0431 + 17 C2 2pz -0.6660 0.0812 -0.0318 -0.1336 -0.1101 1.3580 -0.0427 + 18 C2 3pz -0.2709 0.0443 0.2484 0.0282 -0.1423 1.0715 -0.1574 + 19 C3 1s 0.0031 -0.0714 -0.1293 -0.0263 -0.0670 -0.0593 -0.1219 + 20 C3 2s 0.3419 -0.4728 -0.8446 -0.1510 -0.4199 -0.3835 -0.8345 + 21 C3 3s 0.0115 -0.1663 -0.3558 0.0047 -0.1699 -0.0893 -0.3785 + 22 C3 2px -0.4506 -0.4082 0.3100 -0.0475 0.1965 -0.0774 -0.3051 + 23 C3 3px -0.2312 -0.3900 0.1771 -0.2151 -0.3174 0.0387 -0.1846 + 24 C3 2py 0.3576 -0.2431 0.2316 0.0343 -0.2187 -1.4204 -0.1533 + 25 C3 3py 0.2220 -0.1401 0.3832 -0.1255 -0.2743 -1.0029 0.0862 + 26 C3 2pz 0.6660 -0.2219 -0.0233 0.1336 0.3009 0.9942 0.1166 + 27 C3 3pz 0.2709 -0.1210 0.1819 -0.0282 0.3886 0.7844 0.4300 + 28 C4 1s -0.0333 0.1692 -0.0251 0.1600 -0.1471 0.0361 -0.0425 + 29 C4 2s -0.3423 1.1570 -0.1716 1.0904 -1.0203 0.2500 -0.2369 + 30 C4 3s -0.0340 0.3985 -0.0653 0.4206 -0.3325 0.0657 -0.1884 + 31 C4 2px -0.2446 0.0675 -0.0241 -0.2164 0.1678 -0.1630 0.1502 + 32 C4 3px -0.2142 -0.1762 0.0012 -0.4618 -0.0073 -0.1156 0.6367 + 33 C4 2py -0.2994 0.1787 -0.2275 0.4431 -0.2324 -0.2853 0.2378 + 34 C4 3py -0.1534 0.0669 -0.0524 0.3900 -0.0836 -0.2487 0.2221 + 35 C4 2pz -0.1117 0.1842 0.0912 -0.1903 -0.0991 0.4247 -0.4283 + 36 C4 3pz 0.0407 0.0917 0.1262 -0.0487 0.1004 0.2749 -0.4601 + 37 C5 1s 0.0333 0.0453 -0.0936 -0.1600 -0.0394 0.1345 -0.0114 + 38 C5 2s 0.3423 0.3100 -0.6404 -1.0904 -0.2734 0.9329 -0.0635 + 39 C5 3s 0.0340 0.1068 -0.2437 -0.4206 -0.0891 0.2453 -0.0505 + 40 C5 2px -0.1370 -0.5514 -0.0241 0.4919 0.9727 -0.1630 -0.6736 + 41 C5 3px -0.0258 -0.4079 0.0012 0.5687 0.2824 -0.1156 -0.1328 + 42 C5 2py 0.3615 0.1787 -0.3112 -0.0341 -0.2324 -0.8500 0.2378 + 43 C5 3py 0.2622 0.0669 -0.0484 0.2050 -0.0836 -0.6492 0.2221 + 44 C5 2pz 0.1117 0.0494 0.3402 0.1903 -0.0265 1.5848 -0.1148 + 45 C5 3pz -0.0407 0.0246 0.4711 0.0487 0.0269 1.0261 -0.1233 + 46 C6 1s -0.0333 -0.1239 -0.0685 0.1600 0.1077 0.0985 0.0311 + 47 C6 2s -0.3423 -0.8470 -0.4688 1.0904 0.7469 0.6829 0.1734 + 48 C6 3s -0.0340 -0.2918 -0.1784 0.4206 0.2434 0.1796 0.1379 + 49 C6 2px 0.3816 -0.2420 0.0483 -0.2755 0.5702 0.3261 -0.2617 + 50 C6 3px 0.2400 -0.2921 -0.0023 -0.1069 0.1376 0.2313 0.2520 + 51 C6 2py -0.0622 -0.3573 -0.2694 -0.4089 0.4647 -0.5677 -0.4756 + 52 C6 3py -0.1087 -0.1338 -0.0504 -0.5950 0.1673 -0.4490 -0.4442 + 53 C6 2pz -0.1117 -0.1348 0.2491 -0.1903 0.0725 1.1602 0.3135 + 54 C6 3pz 0.0407 -0.0671 0.3449 -0.0487 -0.0735 0.7511 0.3368 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 C6 + 1s 1.9990 1.9990 1.9990 1.9989 1.9989 1.9989 + 2s 1.2699 1.2699 1.2699 1.2958 1.2958 1.2958 + 2px 0.8479 0.7869 0.8174 0.8427 0.8472 0.8450 + 2pz 0.8836 0.8836 0.8836 0.8178 0.8178 0.8178 + 2py 0.7869 0.8479 0.8174 0.8472 0.8427 0.8450 + 3s -0.0096 -0.0096 -0.0096 -0.0246 -0.0246 -0.0246 + 3px 0.0389 0.0444 0.0416 0.0183 0.0941 0.0562 + 3pz 0.0396 0.0396 0.0396 0.0425 0.0425 0.0425 + 3py 0.0444 0.0389 0.0416 0.0941 0.0183 0.0562 + Total 5.9006 5.9006 5.9006 5.9328 5.9328 5.9328 + + N-E 0.0994 0.0994 0.0994 0.0672 0.0672 0.0672 + + Total electronic charge= 142.000000 + + Total charge= 2.000000 + + LoProp Charges per center + + + C1 C2 C3 C4 C5 C6 + Nuclear 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 + Electronic -5.9592 -5.9592 -5.9592 -5.8741 -5.8741 -5.8741 + + Total 0.0408 0.0408 0.0408 0.1259 0.1259 0.1259 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 1.820 | C2 :yz C3 :yz 1.820 + C1 :E C3 :xy 1.820 | C2 :yz C5 :yz 1.000 + C1 :E C4 :E 1.000 | C3 :E C6 :E 1.000 + C1 :xy C2 :xy 1.820 | C3 :xy C6 :xy 1.000 + C1 :xy C3 :E 1.820 | C3 :xz C6 :xz 1.000 + C1 :xy C4 :xy 1.000 | C3 :yz C6 :yz 1.000 + C1 :xz C2 :xz 1.820 | C4 :E C4 :yz 1.000 + C1 :xz C3 :yz 1.820 | C4 :E C6 :xz 1.000 + C1 :xz C4 :xz 1.000 | C4 :xy C4 :xz 1.000 + C1 :yz C2 :yz 1.820 | C4 :xy C6 :yz 1.000 + C1 :yz C3 :xz 1.820 | C4 :xz C6 :E 1.000 + C1 :yz C4 :yz 1.000 | C4 :yz C6 :xy 1.000 + C2 :E C3 :E 1.820 | C5 :E C5 :xz 1.000 + C2 :E C5 :E 1.000 | C5 :E C6 :xz 1.000 + C2 :xy C3 :xy 1.820 | C5 :xy C5 :yz 1.000 + C2 :xy C5 :xy 1.000 | C5 :xy C6 :yz 1.000 + C2 :xz C3 :xz 1.820 | C5 :xz C6 :E 1.000 + C2 :xz C5 :xz 1.000 | C5 :yz C6 :xy 1.000 + ------------------------------------------------------------------------------------- + NBO located 47.990 core electrons. + NBO located 91.688 electrons involved in 36 bonds. + The remaining 2.322 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 2.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Center of Charge (Ang) + X= 0.00000000 Y= 0.00000000 Z= 0.00000000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -110.4981 XY= 0.0000 XZ= 0.0000 YY= -110.4981 + YZ= 0.0000 ZZ= -121.3821 + In traceless form (Debye*Ang) + XX= 5.4420 XY= 0.0000 XZ= 0.0000 YY= 5.4420 + YZ= 0.0000 ZZ= -10.8839 +--- Stop Module: scf at Fri Oct 7 14:45:52 2016 /rc=0 --- +--- Module scf spent 29 seconds +*** +--- Start Module: rasscf at Fri Oct 7 14:45:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:45:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + C24 molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:44:10 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 1.35230 0.36235 1.65355 + 2 C2 0.36235 1.35230 1.65355 + 3 C3 -0.98995 0.98995 1.65355 + 4 C4 2.02844 0.54352 0.44112 + 5 C5 0.54352 2.02844 0.44112 + 6 C6 -1.48492 1.48492 0.44112 + 7 C1 -1.35230 -0.36235 1.65355 + 8 C1 -1.35230 0.36235 -1.65355 + 9 C1 1.35230 -0.36235 -1.65355 + 10 C2 -0.36235 -1.35230 1.65355 + 11 C2 -0.36235 1.35230 -1.65355 + 12 C2 0.36235 -1.35230 -1.65355 + 13 C3 0.98995 -0.98995 1.65355 + 14 C3 0.98995 0.98995 -1.65355 + 15 C3 -0.98995 -0.98995 -1.65355 + 16 C4 -2.02844 -0.54352 0.44112 + 17 C4 -2.02844 0.54352 -0.44112 + 18 C4 2.02844 -0.54352 -0.44112 + 19 C5 -0.54352 -2.02844 0.44112 + 20 C5 -0.54352 2.02844 -0.44112 + 21 C5 0.54352 -2.02844 -0.44112 + 22 C6 1.48492 -1.48492 0.44112 + 23 C6 1.48492 1.48492 -0.44112 + 24 C6 -1.48492 -1.48492 -0.44112 + -------------------------------------------- + Nuclear repulsion energy = 1986.924719 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 142 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 71 + Number of active orbitals 2 + Number of secondary orbitals 143 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a b2 b1 b3 + Frozen orbitals 0 0 0 0 + Inactive orbitals 19 18 16 18 + Active orbitals 0 1 0 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 1 0 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 35 35 38 35 + Deleted orbitals 0 0 0 0 + Number of basis functions 54 54 54 54 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 2 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 6 1 -907.20784542 0.00E+00 -0.29E-01 14 27 1 0.59E-01* 0.34 0.00 SX NO 0.31 + 2 1 5 1 -907.26225916 -0.54E-01* 0.88E-02 18 24 1 0.13E-01* 0.36 0.00 SX NO 0.12 + 3 1 5 1 -907.26492783 -0.27E-02* -0.39E-02 18 24 1 0.78E-02* 0.36 0.00 SX NO 0.10 + 4 1 5 1 -907.26541284 -0.49E-03* -0.19E-02 18 24 1 0.39E-02* 0.36 0.00 SX NO 0.12 + 5 1 5 1 -907.26553161 -0.12E-03* -0.20E-02 18 24 1 0.21E-02* 0.36 2.04 LS YES 0.12 + 6 1 4 1 -907.26557325 -0.42E-04* -0.26E-03 16 22 1 -0.41E-03* 0.36 1.01 QN YES 0.18 + 7 1 4 1 -907.26557629 -0.30E-05* -0.18E-03 17 20 2 0.23E-03* 0.36 1.23 QN YES 0.13 + 8 1 4 1 -907.26557692 -0.63E-06* -0.76E-04 17 20 4 0.86E-04 0.36 1.31 QN YES 0.14 + 9 1 3 1 -907.26557700 -0.78E-07* -0.34E-04 13 18 3 0.17E-04 0.36 1.20 QN YES 0.14 + 10 1 3 1 -907.26557701 -0.92E-08 -0.19E-04 19 21 2 -0.70E-05 0.36 1.41 QN YES 0.13 + Convergence after 10 iterations + 11 1 3 1 -907.26557701 -0.17E-08 -0.19E-04 15 17 3 0.26E-05 0.36 1.41 QN YES 0.12 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -907.265577 + conf/sym 2 4 Coeff Weight + 1 2 0 0.70711 0.50000 + 2 0 2 -0.70711 0.50000 + + Natural orbitals and occupation numbers for root 1 + sym 2: 1.000000 + sym 4: 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 142 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 71 + Number of active orbitals 2 + Number of secondary orbitals 143 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a b2 b1 b3 + Frozen orbitals 0 0 0 0 + Inactive orbitals 19 18 16 18 + Active orbitals 0 1 0 1 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 0 1 0 1 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 35 35 38 35 + Deleted orbitals 0 0 0 0 + Number of basis functions 54 54 54 54 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 2 + Number of determinants 2 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -907.26557701 + RASSCF energy for state 1 -907.26557701 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.242E-04 + Max non-diagonal density matrix element -0.191E-04 + Maximum BLB matrix element 0.256E-05 + (orbital pair 15, 17 in symmetry 3) + Norm of electronic gradient 0.134E-04 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -907.26557701 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.3431 -11.3414 -11.3414 -11.3206 -11.3200 -11.3188 -1.4621 -1.2197 -1.1551 -1.0236 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.5770 0.7062 0.4078 0.0125 0.0176 -0.0098 0.0311 -0.0185 -0.0234 -0.0163 + 2 C1 2s 0.0012 -0.0035 -0.0014 -0.0009 -0.0016 0.0011 -0.2337 0.1891 0.3183 0.2194 + 3 C1 3s -0.0012 -0.0041 -0.0021 -0.0007 -0.0007 0.0004 0.0256 -0.0172 -0.0189 -0.0148 + 4 C1 2px -0.0002 0.0008 0.0003 -0.0001 0.0004 0.0003 0.0317 0.0405 -0.1162 -0.0189 + 5 C1 3px 0.0001 0.0007 0.0004 0.0001 0.0006 0.0002 -0.0133 -0.0250 0.0665 0.0204 + 6 C1 2py -0.0001 -0.0003 0.0007 0.0000 0.0001 0.0000 0.0085 -0.0375 -0.0311 0.2127 + 7 C1 3py 0.0000 -0.0001 0.0002 0.0000 0.0001 -0.0001 -0.0036 0.0257 0.0178 -0.0974 + 8 C1 2pz 0.0001 0.0009 0.0005 0.0004 0.0003 -0.0004 0.0658 -0.0595 0.0354 -0.0459 + 9 C1 3pz 0.0004 0.0015 0.0009 0.0003 0.0001 -0.0003 -0.0263 0.0587 -0.0012 0.0442 + 10 C2 1s 0.5770 -0.7062 0.4078 0.0125 -0.0176 -0.0098 0.0311 0.0185 -0.0234 -0.0163 + 11 C2 2s 0.0012 0.0035 -0.0014 -0.0009 0.0016 0.0011 -0.2337 -0.1891 0.3183 0.2194 + 12 C2 3s -0.0012 0.0041 -0.0021 -0.0007 0.0007 0.0004 0.0256 0.0172 -0.0189 -0.0148 + 13 C2 2px -0.0001 0.0003 0.0007 0.0000 -0.0001 0.0000 0.0085 0.0375 -0.0311 0.2127 + 14 C2 3px 0.0000 0.0001 0.0002 0.0000 -0.0001 -0.0001 -0.0036 -0.0257 0.0178 -0.0974 + 15 C2 2py -0.0002 -0.0008 0.0003 -0.0001 -0.0004 0.0003 0.0317 -0.0405 -0.1162 -0.0189 + 16 C2 3py 0.0001 -0.0007 0.0004 0.0001 -0.0006 0.0002 -0.0133 0.0250 0.0665 0.0204 + 17 C2 2pz 0.0001 -0.0009 0.0005 0.0004 -0.0003 -0.0004 0.0658 0.0595 0.0354 -0.0459 + 18 C2 3pz 0.0004 -0.0015 0.0009 0.0003 -0.0001 -0.0003 -0.0263 -0.0587 -0.0012 0.0442 + 19 C3 1s 0.5770 0.0000 -0.8156 0.0125 0.0000 0.0195 0.0311 0.0000 -0.0234 0.0325 + 20 C3 2s 0.0012 0.0000 0.0029 -0.0009 0.0000 -0.0022 -0.2337 0.0000 0.3183 -0.4388 + 21 C3 3s -0.0012 0.0000 0.0042 -0.0007 0.0000 -0.0009 0.0256 0.0000 -0.0189 0.0296 + 22 C3 2px 0.0002 -0.0008 0.0007 0.0001 0.0000 0.0004 -0.0232 -0.0661 0.0851 0.0520 + 23 C3 3px -0.0001 -0.0003 0.0006 -0.0001 -0.0001 0.0002 0.0098 0.0443 -0.0487 -0.0077 + 24 C3 2py -0.0002 -0.0008 -0.0007 -0.0001 0.0000 -0.0004 0.0232 -0.0661 -0.0851 -0.0520 + 25 C3 3py 0.0001 -0.0003 -0.0006 0.0001 -0.0001 -0.0002 -0.0098 0.0443 0.0487 0.0077 + 26 C3 2pz 0.0001 0.0000 -0.0010 0.0004 0.0000 0.0008 0.0658 0.0000 0.0354 0.0918 + 27 C3 3pz 0.0004 0.0000 -0.0018 0.0003 0.0000 0.0007 -0.0263 0.0000 -0.0012 -0.0883 + 28 C4 1s 0.0125 0.0180 0.0100 -0.5770 -0.7066 0.4077 0.0389 -0.0399 0.0209 -0.0039 + 29 C4 2s 0.0007 0.0018 0.0009 -0.0011 0.0001 -0.0021 -0.2487 0.4391 -0.2729 0.1460 + 30 C4 3s 0.0005 0.0007 0.0002 0.0015 0.0029 -0.0025 0.0334 -0.0320 0.0144 0.0024 + 31 C4 2px -0.0002 -0.0003 0.0001 0.0000 -0.0006 0.0010 0.0750 -0.0454 0.0239 -0.0528 + 32 C4 3px -0.0002 -0.0002 0.0001 -0.0005 -0.0013 0.0012 -0.0303 0.0486 -0.0249 0.0208 + 33 C4 2py 0.0000 -0.0001 0.0008 0.0000 0.0004 0.0002 0.0201 -0.0939 0.0064 0.0676 + 34 C4 3py 0.0000 0.0000 0.0007 -0.0001 -0.0002 0.0008 -0.0081 0.0505 -0.0067 -0.0011 + 35 C4 2pz 0.0001 0.0006 -0.0001 0.0003 -0.0002 -0.0001 0.0276 -0.0296 0.0814 0.0931 + 36 C4 3pz 0.0000 0.0004 -0.0003 0.0000 -0.0005 -0.0001 -0.0024 0.0448 -0.0783 -0.0494 + 37 C5 1s 0.0125 -0.0180 0.0100 -0.5770 0.7066 0.4077 0.0389 0.0399 0.0209 -0.0039 + 38 C5 2s 0.0007 -0.0018 0.0009 -0.0011 -0.0001 -0.0021 -0.2487 -0.4391 -0.2729 0.1460 + 39 C5 3s 0.0005 -0.0007 0.0002 0.0015 -0.0029 -0.0025 0.0334 0.0320 0.0144 0.0024 + 40 C5 2px 0.0000 0.0001 0.0008 0.0000 -0.0004 0.0002 0.0201 0.0939 0.0064 0.0676 + 41 C5 3px 0.0000 0.0000 0.0007 -0.0001 0.0002 0.0008 -0.0081 -0.0505 -0.0067 -0.0011 + 42 C5 2py -0.0002 0.0003 0.0001 0.0000 0.0006 0.0010 0.0750 0.0454 0.0239 -0.0528 + 43 C5 3py -0.0002 0.0002 0.0001 -0.0005 0.0013 0.0012 -0.0303 -0.0486 -0.0249 0.0208 + 44 C5 2pz 0.0001 -0.0006 -0.0001 0.0003 0.0002 -0.0001 0.0276 0.0296 0.0814 0.0931 + 45 C5 3pz 0.0000 -0.0004 -0.0003 0.0000 0.0005 -0.0001 -0.0024 -0.0448 -0.0783 -0.0494 + 46 C6 1s 0.0125 0.0000 -0.0200 -0.5770 0.0000 -0.8154 0.0389 0.0000 0.0209 0.0078 + 47 C6 2s 0.0007 0.0000 -0.0018 -0.0011 0.0000 0.0042 -0.2487 0.0000 -0.2729 -0.2920 + 48 C6 3s 0.0005 0.0000 -0.0005 0.0015 0.0000 0.0051 0.0334 0.0000 0.0144 -0.0047 + 49 C6 2px 0.0001 0.0000 0.0004 0.0000 0.0008 0.0014 -0.0549 -0.1116 -0.0175 -0.0474 + 50 C6 3px 0.0001 0.0000 0.0004 0.0004 0.0003 0.0020 0.0221 0.0511 0.0182 0.0281 + 51 C6 2py -0.0001 0.0000 -0.0004 0.0000 0.0008 -0.0014 0.0549 -0.1116 0.0175 0.0474 + 52 C6 3py -0.0001 0.0000 -0.0004 -0.0004 0.0003 -0.0020 -0.0221 0.0511 -0.0182 -0.0281 + 53 C6 2pz 0.0001 0.0000 0.0002 0.0003 0.0000 0.0001 0.0276 0.0000 0.0814 -0.1862 + 54 C6 3pz 0.0000 0.0000 0.0006 0.0000 0.0000 0.0002 -0.0024 0.0000 -0.0783 0.0987 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.8424 -0.7937 -0.7326 -0.7141 -0.6017 -0.5931 -0.4508 -0.4375 -0.4370 -0.0675 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.0068 -0.0042 -0.0078 -0.0011 0.0075 0.0007 0.0000 -0.0057 -0.0013 -0.0109 + 2 C1 2s -0.4768 -0.0587 -0.1867 0.0244 0.0796 0.0971 0.0000 -0.0755 -0.0307 -0.0258 + 3 C1 3s -0.0193 -0.0080 0.0034 -0.0146 0.0092 0.0038 0.0000 -0.0140 0.0080 -0.0151 + 4 C1 2px -0.0393 -0.0797 -0.2824 -0.0987 0.1624 -0.2192 0.0097 -0.2446 -0.0848 0.2686 + 5 C1 3px 0.0355 0.0258 0.0590 0.0172 -0.0828 0.0612 0.0226 -0.0226 0.0397 0.0681 + 6 C1 2py 0.1409 0.1149 -0.0757 -0.0264 0.2691 0.3598 -0.0362 -0.0656 0.0209 0.0009 + 7 C1 3py -0.0765 -0.0199 0.0158 0.0046 -0.0610 -0.0927 -0.0842 -0.0060 0.0158 0.0492 + 8 C1 2pz 0.0138 0.0403 -0.0110 0.2799 -0.1824 0.1213 0.0000 -0.3260 -0.2367 0.3405 + 9 C1 3pz -0.0446 -0.0213 -0.0180 -0.0655 0.0917 -0.0224 0.0000 -0.0026 -0.0251 0.0757 + 10 C2 1s -0.0068 -0.0042 -0.0078 -0.0011 -0.0075 0.0007 0.0000 -0.0057 0.0013 -0.0109 + 11 C2 2s 0.4768 -0.0587 -0.1867 0.0244 -0.0796 0.0971 0.0000 -0.0755 0.0307 -0.0258 + 12 C2 3s 0.0193 -0.0080 0.0034 -0.0146 -0.0092 0.0038 0.0000 -0.0140 -0.0080 -0.0151 + 13 C2 2px -0.1409 0.1149 -0.0757 -0.0264 -0.2691 0.3598 0.0362 -0.0656 -0.0209 0.0009 + 14 C2 3px 0.0765 -0.0199 0.0158 0.0046 0.0610 -0.0927 0.0842 -0.0060 -0.0158 0.0492 + 15 C2 2py 0.0393 -0.0797 -0.2824 -0.0987 -0.1624 -0.2192 -0.0097 -0.2446 0.0848 0.2686 + 16 C2 3py -0.0355 0.0258 0.0590 0.0172 0.0828 0.0612 -0.0226 -0.0226 -0.0397 0.0681 + 17 C2 2pz -0.0138 0.0403 -0.0110 0.2799 0.1824 0.1213 0.0000 -0.3260 0.2367 0.3405 + 18 C2 3pz 0.0446 -0.0213 -0.0180 -0.0655 -0.0917 -0.0224 0.0000 -0.0026 0.0251 0.0757 + 19 C3 1s 0.0000 0.0083 -0.0078 -0.0011 0.0000 -0.0014 0.0000 -0.0057 0.0000 0.0218 + 20 C3 2s 0.0000 0.1175 -0.1867 0.0244 0.0000 -0.1942 0.0000 -0.0755 0.0000 0.0517 + 21 C3 3s 0.0000 0.0161 0.0034 -0.0146 0.0000 -0.0076 0.0000 -0.0140 0.0000 0.0303 + 22 C3 2px 0.2069 -0.0669 0.2068 0.0722 0.3081 -0.1678 0.0265 0.1791 0.0596 0.3672 + 23 C3 3px -0.1175 0.0280 -0.0432 -0.0126 -0.0531 0.0496 0.0616 0.0165 0.0071 0.1111 + 24 C3 2py 0.2069 0.0669 -0.2068 -0.0722 0.3081 0.1678 0.0265 -0.1791 0.0596 -0.3672 + 25 C3 3py -0.1175 -0.0280 0.0432 0.0126 -0.0531 -0.0496 0.0616 -0.0165 0.0071 -0.1111 + 26 C3 2pz 0.0000 -0.0806 -0.0110 0.2799 0.0000 -0.2426 0.0000 -0.3260 0.0000 -0.6810 + 27 C3 3pz 0.0000 0.0426 -0.0180 -0.0655 0.0000 0.0449 0.0000 -0.0026 0.0000 -0.1514 + 28 C4 1s -0.0017 -0.0013 -0.0049 0.0096 0.0099 -0.0009 0.0000 0.0060 -0.0063 -0.0096 + 29 C4 2s 0.2438 -0.3230 -0.0627 0.1989 0.2513 -0.0777 0.0000 0.0747 -0.0788 -0.0820 + 30 C4 3s 0.0142 -0.0227 0.0120 0.0069 0.0197 -0.0071 0.0000 0.0118 0.0057 -0.0114 + 31 C4 2px 0.0463 -0.0866 -0.1502 0.2069 -0.0575 0.0896 -0.1705 0.3672 -0.6142 0.2464 + 32 C4 3px -0.0196 0.0402 0.0102 -0.0293 0.0174 -0.0173 0.0098 0.0101 -0.0150 0.0422 + 33 C4 2py -0.0343 0.3378 -0.0402 0.0554 0.0613 -0.1877 0.6365 0.0984 -0.1541 0.1125 + 34 C4 3py 0.0488 -0.1548 0.0027 -0.0079 -0.0259 0.0502 -0.0367 0.0027 -0.0086 -0.0226 + 35 C4 2pz -0.2480 0.0605 -0.2061 -0.1528 0.3568 -0.1761 0.0000 0.1484 -0.0745 0.0658 + 36 C4 3pz 0.0942 0.0112 0.0799 0.1176 -0.0666 0.0364 0.0000 0.0340 -0.0080 0.0312 + 37 C5 1s 0.0017 -0.0013 -0.0049 0.0096 -0.0099 -0.0009 0.0000 0.0060 0.0063 -0.0096 + 38 C5 2s -0.2438 -0.3230 -0.0627 0.1989 -0.2513 -0.0777 0.0000 0.0747 0.0788 -0.0820 + 39 C5 3s -0.0142 -0.0227 0.0120 0.0069 -0.0197 -0.0071 0.0000 0.0118 -0.0057 -0.0114 + 40 C5 2px 0.0343 0.3378 -0.0402 0.0554 -0.0613 -0.1877 -0.6365 0.0984 0.1541 0.1125 + 41 C5 3px -0.0488 -0.1548 0.0027 -0.0079 0.0259 0.0502 0.0367 0.0027 0.0086 -0.0226 + 42 C5 2py -0.0463 -0.0866 -0.1502 0.2069 0.0575 0.0896 0.1705 0.3672 0.6142 0.2464 + 43 C5 3py 0.0196 0.0402 0.0102 -0.0293 -0.0174 -0.0173 -0.0098 0.0101 0.0150 0.0422 + 44 C5 2pz 0.2480 0.0605 -0.2061 -0.1528 -0.3568 -0.1761 0.0000 0.1484 0.0745 0.0658 + 45 C5 3pz -0.0942 0.0112 0.0799 0.1176 0.0666 0.0364 0.0000 0.0340 0.0080 0.0312 + 46 C6 1s 0.0000 0.0025 -0.0049 0.0096 0.0000 0.0017 0.0000 0.0060 0.0000 0.0191 + 47 C6 2s 0.0000 0.6460 -0.0627 0.1989 0.0000 0.1553 0.0000 0.0747 0.0000 0.1639 + 48 C6 3s 0.0000 0.0455 0.0120 0.0069 0.0000 0.0142 0.0000 0.0118 0.0000 0.0228 + 49 C6 2px -0.0639 0.0054 0.1099 -0.1514 0.1048 0.0537 -0.4659 -0.2688 0.0143 0.3777 + 50 C6 3px 0.0739 -0.0017 -0.0075 0.0215 -0.0417 -0.0053 0.0269 -0.0074 -0.0063 0.0494 + 51 C6 2py -0.0639 -0.0054 -0.1099 0.1514 0.1048 -0.0537 -0.4659 0.2688 0.0143 -0.3777 + 52 C6 3py 0.0739 0.0017 0.0075 -0.0215 -0.0417 0.0053 0.0269 0.0074 -0.0063 -0.0494 + 53 C6 2pz 0.0000 -0.1210 -0.2061 -0.1528 0.0000 0.3523 0.0000 0.1484 0.0000 -0.1315 + 54 C6 3pz 0.0000 -0.0224 0.0799 0.1176 0.0000 -0.0728 0.0000 0.0340 0.0000 -0.0624 + + + Orbital 21 22 + Energy 0.0642 0.1094 + Occ. No. 0.0000 0.0000 + + 1 C1 1s -0.0244 -0.0097 + 2 C1 2s 0.0234 -0.2008 + 3 C1 3s -0.0302 -0.0002 + 4 C1 2px 0.5870 -0.3464 + 5 C1 3px 0.2857 -0.1376 + 6 C1 2py 0.2504 0.2003 + 7 C1 3py 0.0246 0.0245 + 8 C1 2pz 0.8195 -0.3218 + 9 C1 3pz 0.3505 -0.2481 + 10 C2 1s 0.0244 -0.0097 + 11 C2 2s -0.0234 -0.2008 + 12 C2 3s 0.0302 -0.0002 + 13 C2 2px -0.2504 0.2003 + 14 C2 3px -0.0246 0.0245 + 15 C2 2py -0.5870 -0.3464 + 16 C2 3py -0.2857 -0.1376 + 17 C2 2pz -0.8195 -0.3218 + 18 C2 3pz -0.3505 -0.2481 + 19 C3 1s 0.0000 0.0193 + 20 C3 2s 0.0000 0.4015 + 21 C3 3s 0.0000 0.0003 + 22 C3 2px 0.1271 -0.3999 + 23 C3 3px -0.0710 -0.1789 + 24 C3 2py 0.1271 0.3999 + 25 C3 3py -0.0710 0.1789 + 26 C3 2pz 0.0000 0.6436 + 27 C3 3pz 0.0000 0.4962 + 28 C4 1s 0.0297 -0.0086 + 29 C4 2s 0.1282 0.0744 + 30 C4 3s 0.0395 -0.0025 + 31 C4 2px -0.3663 0.5051 + 32 C4 3px -0.1649 0.2692 + 33 C4 2py -0.0848 0.3076 + 34 C4 3py 0.0028 0.0815 + 35 C4 2pz -0.1912 0.0632 + 36 C4 3pz 0.0211 0.0360 + 37 C5 1s -0.0297 -0.0086 + 38 C5 2s -0.1282 0.0744 + 39 C5 3s -0.0395 -0.0025 + 40 C5 2px 0.0848 0.3076 + 41 C5 3px -0.0028 0.0815 + 42 C5 2py 0.3663 0.5051 + 43 C5 3py 0.1649 0.2692 + 44 C5 2pz 0.1912 0.0632 + 45 C5 3pz -0.0211 0.0360 + 46 C6 1s 0.0000 0.0172 + 47 C6 2s 0.0000 -0.1489 + 48 C6 3s 0.0000 0.0050 + 49 C6 2px 0.0183 0.8025 + 50 C6 3px 0.0641 0.3976 + 51 C6 2py 0.0183 -0.8025 + 52 C6 3py 0.0641 -0.3976 + 53 C6 2pz 0.0000 -0.1263 + 54 C6 3pz 0.0000 -0.0721 + + + + Molecular orbitals for symmetry species 2: b2 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.3426 -11.3426 -11.3408 -11.3205 -11.3194 -11.3184 -1.3814 -1.2217 -1.0269 -1.0163 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.2112 0.7883 -0.5763 0.0048 -0.0148 0.0176 0.0077 -0.0455 -0.0060 0.0004 + 2 C1 2s -0.0001 0.0005 0.0047 -0.0002 0.0009 -0.0021 -0.0818 0.5055 0.1507 -0.1400 + 3 C1 3s 0.0008 -0.0028 0.0041 -0.0001 0.0003 -0.0009 0.0031 -0.0356 -0.0014 -0.0082 + 4 C1 2px -0.0001 0.0002 -0.0013 0.0003 -0.0001 -0.0002 0.0095 -0.0130 -0.0544 -0.0110 + 5 C1 3px -0.0003 0.0006 -0.0011 0.0004 -0.0003 0.0000 -0.0192 0.0358 0.0491 0.0234 + 6 C1 2py -0.0001 0.0000 -0.0004 -0.0009 0.0000 -0.0002 -0.0291 -0.0373 0.1170 -0.0941 + 7 C1 3py 0.0003 0.0003 -0.0004 -0.0009 -0.0001 -0.0001 0.0653 0.0285 -0.0882 0.0428 + 8 C1 2pz -0.0002 0.0007 -0.0009 0.0002 0.0003 0.0006 0.0206 -0.0973 0.0024 0.0665 + 9 C1 3pz -0.0003 0.0014 -0.0016 0.0002 0.0003 0.0004 -0.0163 0.0594 0.0008 -0.0198 + 10 C2 1s -0.7882 0.2113 0.5763 0.0179 0.0148 0.0047 0.0287 -0.0122 -0.0226 -0.0004 + 11 C2 2s -0.0004 0.0001 -0.0047 -0.0008 -0.0009 -0.0006 -0.3054 0.1355 0.5626 0.1400 + 12 C2 3s 0.0029 -0.0008 -0.0041 -0.0005 -0.0003 -0.0002 0.0117 -0.0095 -0.0053 0.0082 + 13 C2 2px -0.0001 0.0001 0.0003 0.0003 0.0000 0.0004 0.0095 0.1161 -0.0544 -0.0759 + 14 C2 3px -0.0003 -0.0004 0.0002 0.0004 0.0001 0.0005 -0.0192 -0.0629 0.0491 0.0253 + 15 C2 2py -0.0005 0.0000 0.0013 0.0001 0.0001 -0.0002 0.0039 -0.0373 -0.0715 0.0566 + 16 C2 3py -0.0009 0.0003 0.0012 0.0004 0.0004 -0.0001 -0.0013 0.0285 0.0818 -0.0417 + 17 C2 2pz -0.0007 0.0002 0.0009 0.0009 -0.0003 0.0002 0.0769 -0.0261 0.0090 -0.0665 + 18 C2 3pz -0.0013 0.0004 0.0016 0.0007 -0.0003 0.0001 -0.0609 0.0159 0.0029 0.0198 + 19 C3 1s -0.5771 -0.5770 -0.5763 0.0131 -0.0148 -0.0129 0.0210 0.0333 -0.0165 0.0004 + 20 C3 2s -0.0003 -0.0004 0.0047 -0.0006 0.0009 0.0015 -0.2236 -0.3701 0.4118 -0.1400 + 21 C3 3s 0.0021 0.0021 0.0041 -0.0004 0.0003 0.0007 0.0086 0.0261 -0.0039 -0.0082 + 22 C3 2px 0.0002 0.0002 0.0010 -0.0006 0.0001 0.0001 -0.0191 0.0515 0.1088 0.0870 + 23 C3 3px 0.0007 0.0001 0.0009 -0.0007 0.0003 0.0002 0.0385 -0.0135 -0.0982 -0.0487 + 24 C3 2py -0.0003 -0.0001 -0.0009 -0.0004 -0.0001 0.0003 -0.0126 0.0746 0.0228 0.0375 + 25 C3 3py -0.0003 -0.0006 -0.0008 -0.0003 -0.0002 0.0003 0.0320 -0.0570 -0.0032 -0.0011 + 26 C3 2pz -0.0005 -0.0005 -0.0009 0.0006 0.0003 -0.0004 0.0563 0.0712 0.0066 0.0665 + 27 C3 3pz -0.0009 -0.0010 -0.0016 0.0005 0.0003 -0.0003 -0.0446 -0.0435 0.0021 -0.0198 + 28 C4 1s -0.0048 0.0182 -0.0150 -0.2112 0.5768 -0.7876 0.0124 -0.0217 0.0038 0.0237 + 29 C4 2s -0.0003 0.0023 -0.0011 -0.0003 -0.0013 0.0046 -0.1207 0.1760 -0.0965 -0.3849 + 30 C4 3s -0.0001 0.0009 -0.0003 0.0007 -0.0029 0.0049 0.0056 -0.0235 -0.0007 0.0168 + 31 C4 2px 0.0003 -0.0002 0.0001 -0.0001 0.0007 -0.0011 0.0352 -0.0405 0.0185 0.0758 + 32 C4 3px 0.0003 0.0000 0.0002 -0.0004 0.0014 -0.0020 -0.0317 0.0558 -0.0107 -0.0499 + 33 C4 2py -0.0006 -0.0002 0.0001 0.0000 0.0007 -0.0004 -0.0332 -0.0181 -0.0620 -0.1817 + 34 C4 3py -0.0007 -0.0002 0.0001 0.0003 0.0004 -0.0006 0.0452 0.0173 0.0257 0.0755 + 35 C4 2pz 0.0000 0.0002 -0.0004 0.0001 0.0002 -0.0009 0.0081 0.1250 0.0378 0.0485 + 36 C4 3pz 0.0001 -0.0001 -0.0002 0.0000 0.0002 -0.0007 -0.0085 -0.0780 -0.0395 -0.0245 + 37 C5 1s -0.0180 0.0049 0.0150 -0.7882 -0.5768 -0.2110 0.0463 -0.0058 0.0142 -0.0237 + 38 C5 2s -0.0011 0.0006 0.0011 -0.0011 0.0013 0.0012 -0.4506 0.0472 -0.3601 0.3849 + 39 C5 3s -0.0005 0.0002 0.0003 0.0026 0.0029 0.0013 0.0210 -0.0063 -0.0026 -0.0168 + 40 C5 2px 0.0003 0.0006 0.0000 -0.0001 0.0003 0.0002 0.0352 0.0220 0.0185 -0.1952 + 41 C5 3px 0.0003 0.0006 0.0000 -0.0004 -0.0004 0.0000 -0.0317 -0.0043 -0.0107 0.0903 + 42 C5 2py 0.0006 -0.0002 -0.0001 -0.0003 -0.0010 -0.0004 0.0887 -0.0181 0.0020 0.0252 + 43 C5 3py 0.0005 -0.0002 -0.0002 -0.0011 -0.0014 -0.0006 -0.0645 0.0173 -0.0112 0.0054 + 44 C5 2pz 0.0000 0.0000 0.0004 0.0003 -0.0002 -0.0002 0.0302 0.0335 0.1409 -0.0485 + 45 C5 3pz 0.0004 0.0000 0.0002 -0.0002 -0.0002 -0.0002 -0.0316 -0.0209 -0.1475 0.0245 + 46 C6 1s -0.0132 -0.0133 -0.0150 -0.5770 0.5768 0.5766 0.0339 0.0158 0.0104 0.0237 + 47 C6 2s -0.0008 -0.0017 -0.0011 -0.0008 -0.0013 -0.0033 -0.3299 -0.1289 -0.2636 -0.3849 + 48 C6 3s -0.0004 -0.0006 -0.0003 0.0019 -0.0029 -0.0036 0.0154 0.0172 -0.0019 0.0168 + 49 C6 2px -0.0007 0.0002 -0.0001 0.0002 -0.0010 -0.0004 -0.0704 -0.0092 -0.0369 0.1195 + 50 C6 3px -0.0007 0.0003 -0.0001 0.0008 -0.0010 -0.0010 0.0633 0.0257 0.0213 -0.0404 + 51 C6 2py 0.0000 0.0004 0.0001 -0.0001 0.0002 0.0007 0.0277 0.0361 -0.0300 0.1564 + 52 C6 3py -0.0001 0.0003 0.0001 -0.0004 0.0010 0.0011 -0.0097 -0.0347 0.0073 -0.0809 + 53 C6 2pz 0.0000 -0.0001 -0.0004 0.0002 0.0002 0.0007 0.0221 -0.0915 0.1032 0.0485 + 54 C6 3pz 0.0003 0.0001 -0.0002 -0.0001 0.0002 0.0005 -0.0231 0.0571 -0.1080 -0.0245 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.8015 -0.7608 -0.6684 -0.6287 -0.6258 -0.5676 -0.4587 -0.3070 0.0000 0.1331 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 + + 1 C1 1s -0.0033 -0.0086 0.0039 0.0023 -0.0030 0.0114 -0.0158 0.0031 -0.0003 -0.0141 + 2 C1 2s -0.3032 -0.3584 0.2025 0.0179 -0.0448 0.1507 -0.1520 0.0071 -0.0400 -0.2101 + 3 C1 3s -0.0237 -0.0300 0.0190 0.0014 -0.0042 0.0201 -0.0353 -0.0035 0.0094 -0.0514 + 4 C1 2px -0.1590 0.2798 -0.0343 0.1438 0.0388 0.0591 -0.4921 -0.1325 0.0812 -0.6159 + 5 C1 3px 0.0726 -0.1285 -0.0083 -0.0189 -0.0267 0.0084 -0.0037 0.0038 0.0175 -0.1955 + 6 C1 2py 0.1908 0.1104 0.3622 -0.1137 -0.0605 0.0256 -0.1401 -0.0459 0.0583 -0.1424 + 7 C1 3py -0.0773 -0.0597 -0.1334 -0.0570 0.0594 -0.0027 -0.0135 -0.0463 0.0102 -0.0151 + 8 C1 2pz 0.1105 -0.2580 -0.0678 -0.0166 -0.1059 0.0161 -0.5046 -0.1360 0.1604 -0.0680 + 9 C1 3pz -0.0465 0.0974 0.0225 0.0223 0.0168 -0.0040 -0.0021 -0.0079 -0.0258 -0.1242 + 10 C2 1s 0.0033 -0.0023 -0.0039 0.0087 -0.0112 0.0031 -0.0042 0.0117 0.0003 -0.0038 + 11 C2 2s 0.3032 -0.0960 -0.2025 0.0667 -0.1673 0.0404 -0.0407 0.0266 0.0400 -0.0563 + 12 C2 3s 0.0237 -0.0081 -0.0190 0.0053 -0.0155 0.0054 -0.0095 -0.0130 -0.0094 -0.0138 + 13 C2 2px 0.2447 -0.1026 0.3308 0.1438 0.0388 -0.0296 -0.0069 -0.1325 0.0099 -0.1225 + 14 C2 3px -0.1032 0.0784 -0.1114 -0.0189 -0.0267 0.0177 0.0430 0.0038 0.0001 -0.1431 + 15 C2 2py 0.0423 0.1104 -0.1514 0.3844 0.0740 0.0256 -0.1401 -0.5049 -0.0995 -0.1424 + 16 C2 3py -0.0242 -0.0597 0.0739 -0.1226 -0.0330 -0.0027 -0.0135 -0.0332 -0.0203 -0.0151 + 17 C2 2pz -0.1105 -0.0691 0.0678 -0.0620 -0.3952 0.0043 -0.1352 -0.5074 -0.1604 -0.0182 + 18 C2 3pz 0.0465 0.0261 -0.0225 0.0832 0.0627 -0.0011 -0.0006 -0.0295 0.0258 -0.0333 + 19 C3 1s -0.0033 0.0063 0.0039 0.0064 -0.0082 -0.0083 0.0115 0.0085 -0.0003 0.0103 + 20 C3 2s -0.3032 0.2623 0.2025 0.0488 -0.1225 -0.1103 0.1113 0.0195 -0.0400 0.1538 + 21 C3 3s -0.0237 0.0220 0.0190 0.0039 -0.0113 -0.0147 0.0259 -0.0095 0.0094 0.0376 + 22 C3 2px -0.0857 0.0886 -0.2965 -0.2876 -0.0777 0.0147 -0.2495 0.2650 -0.0911 -0.3692 + 23 C3 3px 0.0306 -0.0250 0.1197 0.0379 0.0533 0.0131 0.0196 -0.0076 -0.0176 -0.1693 + 24 C3 2py -0.2330 -0.2208 -0.2108 0.1354 0.0067 -0.0512 0.2801 -0.2754 0.0411 0.2849 + 25 C3 3py 0.1015 0.1195 0.0595 -0.0898 0.0132 0.0053 0.0270 -0.0398 0.0100 0.0302 + 26 C3 2pz 0.1105 0.1889 -0.0678 -0.0454 -0.2893 -0.0118 0.3694 -0.3715 0.1604 0.0498 + 27 C3 3pz -0.0465 -0.0713 0.0225 0.0609 0.0459 0.0029 0.0015 -0.0216 -0.0258 0.0909 + 28 C4 1s -0.0050 -0.0002 -0.0049 0.0034 -0.0036 0.0111 -0.0023 -0.0006 -0.0087 -0.0449 + 29 C4 2s -0.2427 0.3881 -0.1027 0.0445 -0.0486 0.3823 0.0070 0.0066 -0.0336 0.0045 + 30 C4 3s -0.0193 0.0294 -0.0125 0.0019 -0.0026 0.0289 0.0034 0.0049 -0.0026 -0.0921 + 31 C4 2px -0.0030 -0.0747 -0.0171 0.0548 -0.0874 0.0374 -0.2256 0.1190 0.6558 1.1922 + 32 C4 3px -0.0334 0.0040 -0.0154 -0.0291 0.0043 0.0297 -0.0362 0.0024 0.0914 0.6308 + 33 C4 2py 0.1482 -0.0220 -0.1151 0.0520 -0.1034 0.1931 -0.0126 0.0435 0.1104 0.2746 + 34 C4 3py 0.0017 0.0040 0.0682 0.0928 0.0237 -0.0353 0.0073 0.0345 0.0174 0.1655 + 35 C4 2pz -0.1605 0.2541 0.2365 0.1143 0.0504 -0.1707 -0.0475 0.0386 0.0724 0.4815 + 36 C4 3pz 0.1170 -0.0544 -0.0475 -0.0099 -0.0276 -0.0190 0.0521 -0.0002 -0.0086 0.4085 + 37 C5 1s 0.0050 0.0000 0.0049 0.0128 -0.0133 0.0030 -0.0006 -0.0023 0.0087 -0.0120 + 38 C5 2s 0.2427 0.1040 0.1027 0.1660 -0.1816 0.1024 0.0019 0.0245 0.0336 0.0012 + 39 C5 3s 0.0193 0.0079 0.0125 0.0070 -0.0098 0.0078 0.0009 0.0182 0.0026 -0.0247 + 40 C5 2px 0.1299 0.0016 -0.0911 0.0548 -0.0874 -0.6316 -0.1820 0.1190 -0.2323 0.2409 + 41 C5 3px 0.0182 -0.0099 0.0668 -0.0291 0.0043 0.1519 -0.0614 0.0024 -0.0306 0.0574 + 42 C5 2py -0.0715 -0.0220 0.0724 0.2417 -0.4062 0.1931 -0.0126 0.4556 -0.6231 0.2746 + 43 C5 3py 0.0281 0.0040 -0.0208 -0.0081 0.0388 -0.0353 0.0073 0.0430 -0.0878 0.1655 + 44 C5 2pz 0.1605 0.0681 -0.2365 0.4266 0.1882 -0.0457 -0.0127 0.1439 -0.0724 0.1290 + 45 C5 3pz -0.1170 -0.0146 0.0475 -0.0371 -0.1030 -0.0051 0.0140 -0.0007 0.0086 0.1095 + 46 C6 1s -0.0050 0.0001 -0.0049 0.0094 -0.0097 -0.0081 0.0017 -0.0017 -0.0087 0.0329 + 47 C6 2s -0.2427 -0.2841 -0.1027 0.1215 -0.1329 -0.2799 -0.0051 0.0179 -0.0336 -0.0033 + 48 C6 3s -0.0193 -0.0215 -0.0125 0.0051 -0.0072 -0.0212 -0.0025 0.0133 -0.0026 0.0674 + 49 C6 2px -0.1269 -0.0366 0.1082 -0.1095 0.1748 -0.2971 -0.2038 -0.2379 -0.4235 0.7166 + 50 C6 3px 0.0153 -0.0030 -0.0514 0.0583 -0.0087 0.0908 -0.0488 -0.0049 -0.0607 0.3441 + 51 C6 2py -0.0767 0.0440 0.0427 0.1469 -0.2548 -0.3862 0.0252 0.2495 0.5127 -0.5492 + 52 C6 3py -0.0298 -0.0080 -0.0474 0.0424 0.0312 0.0705 -0.0146 0.0387 0.0704 -0.3310 + 53 C6 2pz -0.1605 -0.1860 0.2365 0.3123 0.1378 0.1250 0.0348 0.1054 0.0724 -0.3525 + 54 C6 3pz 0.1170 0.0398 -0.0475 -0.0272 -0.0754 0.0139 -0.0381 -0.0005 -0.0086 -0.2990 + + + Orbital 21 + Energy 0.1367 + Occ. No. 0.0000 + + 1 C1 1s -0.0081 + 2 C1 2s 0.2647 + 3 C1 3s -0.0089 + 4 C1 2px 0.6003 + 5 C1 3px 0.3696 + 6 C1 2py 0.0937 + 7 C1 3py 0.0857 + 8 C1 2pz 0.7533 + 9 C1 3pz 0.3636 + 10 C2 1s 0.0081 + 11 C2 2s -0.2647 + 12 C2 3s 0.0089 + 13 C2 2px -0.2191 + 14 C2 3px -0.1106 + 15 C2 2py -0.5667 + 16 C2 3py -0.3629 + 17 C2 2pz -0.7533 + 18 C2 3pz -0.3636 + 19 C3 1s -0.0081 + 20 C3 2s 0.2647 + 21 C3 3s -0.0089 + 22 C3 2px -0.3813 + 23 C3 3px -0.2590 + 24 C3 2py 0.4731 + 25 C3 3py 0.2772 + 26 C3 2pz 0.7533 + 27 C3 3pz 0.3636 + 28 C4 1s -0.0227 + 29 C4 2s -0.2812 + 30 C4 3s -0.0219 + 31 C4 2px -0.3837 + 32 C4 3px -0.2811 + 33 C4 2py 0.1103 + 34 C4 3py 0.0046 + 35 C4 2pz -0.1294 + 36 C4 3pz 0.0315 + 37 C5 1s 0.0227 + 38 C5 2s 0.2812 + 39 C5 3s 0.0219 + 40 C5 2px 0.2873 + 41 C5 3px 0.1445 + 42 C5 2py 0.2772 + 43 C5 3py 0.2411 + 44 C5 2pz 0.1294 + 45 C5 3pz -0.0315 + 46 C6 1s -0.0227 + 47 C6 2s -0.2812 + 48 C6 3s -0.0219 + 49 C6 2px 0.0964 + 50 C6 3px 0.1366 + 51 C6 2py -0.3874 + 52 C6 3py -0.2457 + 53 C6 2pz -0.1294 + 54 C6 3pz 0.0315 + + + + Molecular orbitals for symmetry species 3: b1 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.3431 -11.3414 -11.3414 -11.3200 -11.3188 -11.3182 -1.3431 -1.2197 -1.0236 -0.9035 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.5770 -0.4077 -0.7064 0.0102 0.0169 -0.0125 -0.0364 0.0107 0.0282 -0.0042 + 2 C1 2s 0.0011 0.0020 0.0025 -0.0009 -0.0019 0.0009 0.3869 -0.1092 -0.3800 0.0991 + 3 C1 3s -0.0015 0.0024 0.0037 -0.0004 -0.0008 0.0004 -0.0188 0.0099 0.0256 -0.0018 + 4 C1 2px -0.0004 -0.0002 -0.0009 0.0002 -0.0005 0.0001 -0.0602 0.0045 -0.0930 -0.2274 + 5 C1 3px -0.0001 -0.0003 -0.0008 0.0003 -0.0002 -0.0002 0.0472 -0.0043 0.0240 0.0765 + 6 C1 2py -0.0001 -0.0010 0.0001 0.0001 -0.0002 0.0000 -0.0161 -0.0826 0.1008 -0.0609 + 7 C1 3py 0.0000 -0.0005 -0.0002 0.0002 -0.0001 0.0000 0.0126 0.0550 -0.0530 0.0205 + 8 C1 2pz 0.0000 -0.0005 -0.0008 0.0001 0.0007 -0.0004 -0.0597 0.0343 0.0795 0.1770 + 9 C1 3pz 0.0004 -0.0009 -0.0016 0.0000 0.0006 -0.0002 0.0354 -0.0339 -0.0765 -0.0584 + 10 C2 1s 0.5770 -0.4077 0.7064 0.0102 -0.0169 -0.0125 -0.0364 0.0107 -0.0282 -0.0042 + 11 C2 2s 0.0011 0.0020 -0.0025 -0.0009 0.0019 0.0009 0.3869 -0.1092 0.3800 0.0991 + 12 C2 3s -0.0015 0.0024 -0.0037 -0.0004 0.0008 0.0004 -0.0188 0.0099 -0.0256 -0.0018 + 13 C2 2px -0.0001 -0.0010 -0.0001 0.0001 0.0002 0.0000 -0.0161 -0.0826 -0.1008 -0.0609 + 14 C2 3px 0.0000 -0.0005 0.0002 0.0002 0.0001 0.0000 0.0126 0.0550 0.0530 0.0205 + 15 C2 2py -0.0004 -0.0002 0.0009 0.0002 0.0005 0.0001 -0.0602 0.0045 0.0930 -0.2274 + 16 C2 3py -0.0001 -0.0003 0.0008 0.0003 0.0002 -0.0002 0.0472 -0.0043 -0.0240 0.0765 + 17 C2 2pz 0.0000 -0.0005 0.0008 0.0001 -0.0007 -0.0004 -0.0597 0.0343 -0.0795 0.1770 + 18 C2 3pz 0.0004 -0.0009 0.0016 0.0000 -0.0006 -0.0002 0.0354 -0.0339 0.0765 -0.0584 + 19 C3 1s 0.5770 0.8154 0.0000 -0.0204 0.0000 -0.0125 -0.0364 -0.0213 0.0000 -0.0042 + 20 C3 2s 0.0011 -0.0041 0.0000 0.0018 0.0000 0.0009 0.3869 0.2184 0.0000 0.0991 + 21 C3 3s -0.0015 -0.0047 0.0000 0.0008 0.0000 0.0004 -0.0188 -0.0199 0.0000 -0.0018 + 22 C3 2px 0.0003 -0.0006 0.0005 0.0003 -0.0001 -0.0001 0.0440 -0.0240 0.1718 0.1665 + 23 C3 3px 0.0000 -0.0005 0.0001 0.0005 -0.0001 0.0001 -0.0345 0.0143 -0.0811 -0.0560 + 24 C3 2py -0.0003 0.0006 0.0005 -0.0003 -0.0001 0.0001 -0.0440 0.0240 0.1718 -0.1665 + 25 C3 3py 0.0000 0.0005 0.0001 -0.0005 -0.0001 -0.0001 0.0345 -0.0143 -0.0811 0.0560 + 26 C3 2pz 0.0000 0.0010 0.0000 -0.0003 0.0000 -0.0004 -0.0597 -0.0687 0.0000 0.1770 + 27 C3 3pz 0.0004 0.0018 0.0000 -0.0001 0.0000 -0.0002 0.0354 0.0677 0.0000 -0.0584 + 28 C4 1s 0.0125 -0.0104 -0.0174 -0.4079 -0.7062 0.5767 -0.0124 0.0231 0.0067 0.0134 + 29 C4 2s -0.0001 -0.0010 -0.0015 0.0000 0.0036 -0.0030 0.1111 -0.2535 -0.2529 -0.2132 + 30 C4 3s -0.0002 -0.0004 -0.0004 0.0017 0.0044 -0.0034 -0.0072 0.0185 -0.0041 0.0088 + 31 C4 2px 0.0001 0.0002 -0.0005 0.0000 -0.0016 0.0005 -0.0243 0.0734 0.0443 0.0393 + 32 C4 3px 0.0001 0.0001 -0.0005 -0.0006 -0.0024 0.0013 0.0377 -0.0497 -0.0322 -0.0311 + 33 C4 2py 0.0000 0.0000 0.0003 -0.0010 -0.0005 0.0001 -0.0065 -0.1218 0.0591 0.0105 + 34 C4 3py 0.0000 0.0001 0.0002 -0.0005 -0.0004 0.0003 0.0101 0.0515 -0.0125 -0.0083 + 35 C4 2pz 0.0006 -0.0004 0.0002 -0.0001 0.0001 0.0007 0.0552 0.0171 -0.1612 -0.1662 + 36 C4 3pz 0.0003 -0.0002 0.0006 -0.0003 0.0002 0.0005 -0.0563 -0.0259 0.0855 0.0539 + 37 C5 1s 0.0125 -0.0104 0.0174 -0.4079 0.7062 0.5767 -0.0124 0.0231 -0.0067 0.0134 + 38 C5 2s -0.0001 -0.0010 0.0015 0.0000 -0.0036 -0.0030 0.1111 -0.2535 0.2529 -0.2132 + 39 C5 3s -0.0002 -0.0004 0.0004 0.0017 -0.0044 -0.0034 -0.0072 0.0185 0.0041 0.0088 + 40 C5 2px 0.0000 0.0000 -0.0003 -0.0010 0.0005 0.0001 -0.0065 -0.1218 -0.0591 0.0105 + 41 C5 3px 0.0000 0.0001 -0.0002 -0.0005 0.0004 0.0003 0.0101 0.0515 0.0125 -0.0083 + 42 C5 2py 0.0001 0.0002 0.0005 0.0000 0.0016 0.0005 -0.0243 0.0734 -0.0443 0.0393 + 43 C5 3py 0.0001 0.0001 0.0005 -0.0006 0.0024 0.0013 0.0377 -0.0497 0.0322 -0.0311 + 44 C5 2pz 0.0006 -0.0004 -0.0002 -0.0001 -0.0001 0.0007 0.0552 0.0171 0.1612 -0.1662 + 45 C5 3pz 0.0003 -0.0002 -0.0006 -0.0003 -0.0002 0.0005 -0.0563 -0.0259 -0.0855 0.0539 + 46 C6 1s 0.0125 0.0208 0.0000 0.8159 0.0000 0.5767 -0.0124 -0.0461 0.0000 0.0134 + 47 C6 2s -0.0001 0.0021 0.0000 -0.0001 0.0000 -0.0030 0.1111 0.5070 0.0000 -0.2132 + 48 C6 3s -0.0002 0.0008 0.0000 -0.0033 0.0000 -0.0034 -0.0072 -0.0370 0.0000 0.0088 + 49 C6 2px -0.0001 0.0003 0.0006 -0.0004 0.0000 -0.0004 0.0178 0.0557 0.0645 -0.0287 + 50 C6 3px -0.0001 0.0002 0.0005 -0.0010 0.0003 -0.0009 -0.0276 -0.0490 -0.0053 0.0228 + 51 C6 2py 0.0001 -0.0003 0.0006 0.0004 0.0000 0.0004 -0.0178 -0.0557 0.0645 0.0287 + 52 C6 3py 0.0001 -0.0002 0.0005 0.0010 0.0003 0.0009 0.0276 0.0490 -0.0053 -0.0228 + 53 C6 2pz 0.0006 0.0007 0.0000 0.0003 0.0000 0.0007 0.0552 -0.0342 0.0000 -0.1662 + 54 C6 3pz 0.0003 0.0005 0.0000 0.0006 0.0000 0.0005 -0.0563 0.0518 0.0000 0.0539 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.8424 -0.7937 -0.6165 -0.6017 -0.5931 -0.4370 -0.0675 0.0642 0.0900 0.1094 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0039 0.0072 0.0144 0.0043 -0.0012 -0.0007 0.0188 0.0141 -0.0313 -0.0167 + 2 C1 2s -0.2753 0.1017 0.2117 0.0460 -0.1682 -0.0177 0.0448 -0.0135 -0.2898 -0.3477 + 3 C1 3s -0.0111 0.0139 0.0149 0.0053 -0.0066 0.0046 0.0262 0.0175 -0.0578 -0.0003 + 4 C1 2px 0.0648 0.0594 0.2630 0.2240 0.1381 -0.0238 -0.4241 -0.3926 -0.3352 -0.4308 + 5 C1 3px -0.0292 -0.0292 -0.0180 -0.0703 -0.0430 0.0259 -0.1359 -0.1349 -0.1273 -0.2028 + 6 C1 2py -0.2450 0.0946 0.0705 -0.3307 0.2786 -0.0820 -0.1547 0.0560 -0.0898 -0.2847 + 7 C1 3py 0.1412 -0.0233 -0.0048 0.0485 -0.0745 -0.0021 -0.0185 -0.1262 -0.0341 -0.0898 + 8 C1 2pz 0.0080 -0.0698 0.3298 -0.1053 -0.2101 -0.1367 -0.5897 -0.4731 -0.0576 -0.5574 + 9 C1 3pz -0.0257 0.0369 -0.0292 0.0530 0.0389 -0.0145 -0.1311 -0.2024 -0.1014 -0.4297 + 10 C2 1s 0.0039 -0.0072 0.0144 0.0043 0.0012 -0.0007 -0.0188 0.0141 -0.0313 0.0167 + 11 C2 2s -0.2753 -0.1017 0.2117 0.0460 0.1682 -0.0177 -0.0448 -0.0135 -0.2898 0.3477 + 12 C2 3s -0.0111 -0.0139 0.0149 0.0053 0.0066 0.0046 -0.0262 0.0175 -0.0578 0.0003 + 13 C2 2px -0.2450 -0.0946 0.0705 -0.3307 -0.2786 -0.0820 0.1547 0.0560 -0.0898 0.2847 + 14 C2 3px 0.1412 0.0233 -0.0048 0.0485 0.0745 -0.0021 0.0185 -0.1262 -0.0341 0.0898 + 15 C2 2py 0.0648 -0.0594 0.2630 0.2240 -0.1381 -0.0238 0.4241 -0.3926 -0.3352 0.4308 + 16 C2 3py -0.0292 0.0292 -0.0180 -0.0703 0.0430 0.0259 0.1359 -0.1349 -0.1273 0.2028 + 17 C2 2pz 0.0080 0.0698 0.3298 -0.1053 0.2101 -0.1367 0.5897 -0.4731 -0.0576 0.5574 + 18 C2 3pz -0.0257 -0.0369 -0.0292 0.0530 -0.0389 -0.0145 0.1311 -0.2024 -0.1014 0.4297 + 19 C3 1s -0.0078 0.0000 0.0144 -0.0087 0.0000 0.0015 0.0000 -0.0282 -0.0313 0.0000 + 20 C3 2s 0.5506 0.0000 0.2117 -0.0919 0.0000 0.0354 0.0000 0.0270 -0.2898 0.0000 + 21 C3 3s 0.0223 0.0000 0.0149 -0.0106 0.0000 -0.0092 0.0000 -0.0349 -0.0578 0.0000 + 22 C3 2px -0.0012 0.1075 -0.1925 0.1849 0.3301 -0.0625 -0.0561 -0.5159 0.2454 -0.2312 + 23 C3 3px 0.0118 -0.0212 0.0132 -0.0782 -0.0860 0.0346 0.0244 -0.2305 0.0932 -0.0484 + 24 C3 2py 0.0012 0.1075 0.1925 -0.1849 0.3301 0.0625 -0.0561 0.5159 -0.2454 -0.2312 + 25 C3 3py -0.0118 -0.0212 -0.0132 0.0782 -0.0860 -0.0346 0.0244 0.2305 -0.0932 -0.0484 + 26 C3 2pz -0.0160 0.0000 0.3298 0.2107 0.0000 0.2734 0.0000 0.9463 -0.0576 0.0000 + 27 C3 3pz 0.0515 0.0000 -0.0292 -0.1059 0.0000 0.0290 0.0000 0.4047 -0.1014 0.0000 + 28 C4 1s -0.0010 0.0022 0.0043 0.0057 0.0015 -0.0036 0.0166 -0.0171 -0.0368 -0.0149 + 29 C4 2s 0.1408 0.5595 0.0371 0.1451 0.1345 -0.0455 0.1420 -0.0740 0.0313 0.1289 + 30 C4 3s 0.0082 0.0394 0.0068 0.0113 0.0123 0.0033 0.0197 -0.0228 -0.0924 -0.0043 + 31 C4 2px -0.0003 -0.0585 0.1037 0.0111 -0.0330 -0.3486 -0.4535 0.2038 0.8604 0.9743 + 32 C4 3px 0.0199 0.0259 0.0112 -0.0076 -0.0017 -0.0114 -0.0535 0.0681 0.4876 0.4717 + 33 C4 2py 0.0809 0.1927 0.0278 -0.1299 -0.1310 -0.1116 -0.0947 0.0778 0.2305 0.1616 + 34 C4 3py -0.0883 -0.0887 0.0030 0.0508 0.0312 0.0050 -0.0339 0.0996 0.1306 0.1210 + 35 C4 2pz -0.1432 -0.1048 0.0200 0.2060 0.3051 -0.0430 -0.1139 0.1104 0.3099 0.1094 + 36 C4 3pz 0.0544 -0.0194 -0.0275 -0.0385 -0.0631 -0.0046 -0.0540 -0.0122 0.2225 0.0624 + 37 C5 1s -0.0010 -0.0022 0.0043 0.0057 -0.0015 -0.0036 -0.0166 -0.0171 -0.0368 0.0149 + 38 C5 2s 0.1408 -0.5595 0.0371 0.1451 -0.1345 -0.0455 -0.1420 -0.0740 0.0313 -0.1289 + 39 C5 3s 0.0082 -0.0394 0.0068 0.0113 -0.0123 0.0033 -0.0197 -0.0228 -0.0924 0.0043 + 40 C5 2px 0.0809 -0.1927 0.0278 -0.1299 0.1310 -0.1116 0.0947 0.0778 0.2305 -0.1616 + 41 C5 3px -0.0883 0.0887 0.0030 0.0508 -0.0312 0.0050 0.0339 0.0996 0.1306 -0.1210 + 42 C5 2py -0.0003 0.0585 0.1037 0.0111 0.0330 -0.3486 0.4535 0.2038 0.8604 -0.9743 + 43 C5 3py 0.0199 -0.0259 0.0112 -0.0076 0.0017 -0.0114 0.0535 0.0681 0.4876 -0.4717 + 44 C5 2pz -0.1432 0.1048 0.0200 0.2060 -0.3051 -0.0430 0.1139 0.1104 0.3099 -0.1094 + 45 C5 3pz 0.0544 0.0194 -0.0275 -0.0385 0.0631 -0.0046 0.0540 -0.0122 0.2225 -0.0624 + 46 C6 1s 0.0019 0.0000 0.0043 -0.0114 0.0000 0.0073 0.0000 0.0343 -0.0368 0.0000 + 47 C6 2s -0.2816 0.0000 0.0371 -0.2902 0.0000 0.0910 0.0000 0.1480 0.0313 0.0000 + 48 C6 3s -0.0163 0.0000 0.0068 -0.0227 0.0000 -0.0066 0.0000 0.0456 -0.0924 0.0000 + 49 C6 2px 0.0293 0.2847 -0.0759 -0.0324 -0.1669 -0.5170 0.0367 0.3068 -0.6299 -0.1359 + 50 C6 3px -0.0052 -0.1306 -0.0082 0.0082 0.0432 -0.0137 -0.0267 0.1295 -0.3569 -0.0074 + 51 C6 2py -0.0293 0.2847 0.0759 0.0324 -0.1669 0.5170 0.0367 -0.3068 0.6299 -0.1359 + 52 C6 3py 0.0052 -0.1306 0.0082 -0.0082 0.0432 0.0137 -0.0267 -0.1295 0.3569 -0.0074 + 53 C6 2pz 0.2863 0.0000 0.0200 -0.4120 0.0000 0.0860 0.0000 -0.2208 0.3099 0.0000 + 54 C6 3pz -0.1088 0.0000 -0.0275 0.0769 0.0000 0.0093 0.0000 0.0244 0.2225 0.0000 + + + + Molecular orbitals for symmetry species 4: b3 + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.3426 -11.3426 -11.3408 -11.3205 -11.3194 -11.3184 -1.3814 -1.2217 -1.0269 -1.0163 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s 0.7882 -0.2113 -0.5763 0.0179 -0.0148 -0.0047 -0.0287 0.0122 0.0226 0.0004 + 2 C1 2s 0.0004 -0.0001 0.0047 -0.0008 0.0009 0.0006 0.3054 -0.1355 -0.5626 -0.1400 + 3 C1 3s -0.0029 0.0008 0.0041 -0.0005 0.0003 0.0002 -0.0117 0.0095 0.0053 -0.0082 + 4 C1 2px 0.0005 0.0000 -0.0013 0.0001 -0.0001 0.0002 -0.0039 0.0373 0.0715 -0.0566 + 5 C1 3px 0.0009 -0.0003 -0.0012 0.0004 -0.0004 0.0001 0.0013 -0.0285 -0.0818 0.0417 + 6 C1 2py 0.0001 -0.0001 -0.0003 0.0003 0.0000 -0.0004 -0.0095 -0.1161 0.0544 0.0759 + 7 C1 3py 0.0003 0.0004 -0.0002 0.0004 -0.0001 -0.0005 0.0192 0.0629 -0.0491 -0.0253 + 8 C1 2pz 0.0007 -0.0002 -0.0009 0.0009 0.0003 -0.0002 -0.0769 0.0261 -0.0090 0.0665 + 9 C1 3pz 0.0013 -0.0004 -0.0016 0.0007 0.0003 -0.0001 0.0609 -0.0159 -0.0029 -0.0198 + 10 C2 1s 0.2112 -0.7883 0.5763 0.0048 0.0148 -0.0176 -0.0077 0.0455 0.0060 -0.0004 + 11 C2 2s 0.0001 -0.0005 -0.0047 -0.0002 -0.0009 0.0021 0.0818 -0.5055 -0.1507 0.1400 + 12 C2 3s -0.0008 0.0028 -0.0041 -0.0001 -0.0003 0.0009 -0.0031 0.0356 0.0014 0.0082 + 13 C2 2px 0.0001 0.0000 0.0004 -0.0009 0.0000 0.0002 0.0291 0.0373 -0.1170 0.0941 + 14 C2 3px -0.0003 -0.0003 0.0004 -0.0009 0.0001 0.0001 -0.0653 -0.0285 0.0882 -0.0428 + 15 C2 2py 0.0001 -0.0002 0.0013 0.0003 0.0001 0.0002 -0.0095 0.0130 0.0544 0.0110 + 16 C2 3py 0.0003 -0.0006 0.0011 0.0004 0.0003 0.0000 0.0192 -0.0358 -0.0491 -0.0234 + 17 C2 2pz 0.0002 -0.0007 0.0009 0.0002 -0.0003 -0.0006 -0.0206 0.0973 -0.0024 -0.0665 + 18 C2 3pz 0.0003 -0.0014 0.0016 0.0002 -0.0003 -0.0004 0.0163 -0.0594 -0.0008 0.0198 + 19 C3 1s -0.5771 -0.5770 -0.5763 -0.0131 -0.0148 -0.0129 0.0210 0.0333 -0.0165 0.0004 + 20 C3 2s -0.0003 -0.0004 0.0047 0.0006 0.0009 0.0015 -0.2236 -0.3701 0.4118 -0.1400 + 21 C3 3s 0.0021 0.0021 0.0041 0.0004 0.0003 0.0007 0.0086 0.0261 -0.0039 -0.0082 + 22 C3 2px 0.0003 0.0001 0.0009 -0.0004 0.0001 -0.0003 0.0126 -0.0746 -0.0228 -0.0375 + 23 C3 3px 0.0003 0.0006 0.0008 -0.0003 0.0002 -0.0003 -0.0320 0.0570 0.0032 0.0011 + 24 C3 2py -0.0002 -0.0002 -0.0010 -0.0006 -0.0001 -0.0001 0.0191 -0.0515 -0.1088 -0.0870 + 25 C3 3py -0.0007 -0.0001 -0.0009 -0.0007 -0.0003 -0.0002 -0.0385 0.0135 0.0982 0.0487 + 26 C3 2pz -0.0005 -0.0005 -0.0009 -0.0006 0.0003 -0.0004 0.0563 0.0712 0.0066 0.0665 + 27 C3 3pz -0.0009 -0.0010 -0.0016 -0.0005 0.0003 -0.0003 -0.0446 -0.0435 0.0021 -0.0198 + 28 C4 1s 0.0180 -0.0049 -0.0150 -0.7882 0.5768 0.2110 -0.0463 0.0058 -0.0142 0.0237 + 29 C4 2s 0.0011 -0.0006 -0.0011 -0.0011 -0.0013 -0.0012 0.4506 -0.0472 0.3601 -0.3849 + 30 C4 3s 0.0005 -0.0002 -0.0003 0.0026 -0.0029 -0.0013 -0.0210 0.0063 0.0026 0.0168 + 31 C4 2px -0.0006 0.0002 0.0001 -0.0003 0.0010 0.0004 -0.0887 0.0181 -0.0020 -0.0252 + 32 C4 3px -0.0005 0.0002 0.0002 -0.0011 0.0014 0.0006 0.0645 -0.0173 0.0112 -0.0054 + 33 C4 2py -0.0003 -0.0006 0.0000 -0.0001 -0.0003 -0.0002 -0.0352 -0.0220 -0.0185 0.1952 + 34 C4 3py -0.0003 -0.0006 0.0000 -0.0004 0.0004 0.0000 0.0317 0.0043 0.0107 -0.0903 + 35 C4 2pz 0.0000 0.0000 -0.0004 0.0003 0.0002 0.0002 -0.0302 -0.0335 -0.1409 0.0485 + 36 C4 3pz -0.0004 0.0000 -0.0002 -0.0002 0.0002 0.0002 0.0316 0.0209 0.1475 -0.0245 + 37 C5 1s 0.0048 -0.0182 0.0150 -0.2112 -0.5768 0.7876 -0.0124 0.0217 -0.0038 -0.0237 + 38 C5 2s 0.0003 -0.0023 0.0011 -0.0003 0.0013 -0.0046 0.1207 -0.1760 0.0965 0.3849 + 39 C5 3s 0.0001 -0.0009 0.0003 0.0007 0.0029 -0.0049 -0.0056 0.0235 0.0007 -0.0168 + 40 C5 2px 0.0006 0.0002 -0.0001 0.0000 -0.0007 0.0004 0.0332 0.0181 0.0620 0.1817 + 41 C5 3px 0.0007 0.0002 -0.0001 0.0003 -0.0004 0.0006 -0.0452 -0.0173 -0.0257 -0.0755 + 42 C5 2py -0.0003 0.0002 -0.0001 -0.0001 -0.0007 0.0011 -0.0352 0.0405 -0.0185 -0.0758 + 43 C5 3py -0.0003 0.0000 -0.0002 -0.0004 -0.0014 0.0020 0.0317 -0.0558 0.0107 0.0499 + 44 C5 2pz 0.0000 -0.0002 0.0004 0.0001 -0.0002 0.0009 -0.0081 -0.1250 -0.0378 -0.0485 + 45 C5 3pz -0.0001 0.0001 0.0002 0.0000 -0.0002 0.0007 0.0085 0.0780 0.0395 0.0245 + 46 C6 1s -0.0132 -0.0133 -0.0150 0.5770 0.5768 0.5766 0.0339 0.0158 0.0104 0.0237 + 47 C6 2s -0.0008 -0.0017 -0.0011 0.0008 -0.0013 -0.0033 -0.3299 -0.1289 -0.2636 -0.3849 + 48 C6 3s -0.0004 -0.0006 -0.0003 -0.0019 -0.0029 -0.0036 0.0154 0.0172 -0.0019 0.0168 + 49 C6 2px 0.0000 -0.0004 -0.0001 -0.0001 -0.0002 -0.0007 -0.0277 -0.0361 0.0300 -0.1564 + 50 C6 3px 0.0001 -0.0003 -0.0001 -0.0004 -0.0010 -0.0011 0.0097 0.0347 -0.0073 0.0809 + 51 C6 2py 0.0007 -0.0002 0.0001 0.0002 0.0010 0.0004 0.0704 0.0092 0.0369 -0.1195 + 52 C6 3py 0.0007 -0.0003 0.0001 0.0008 0.0010 0.0010 -0.0633 -0.0257 -0.0213 0.0404 + 53 C6 2pz 0.0000 -0.0001 -0.0004 -0.0002 0.0002 0.0007 0.0221 -0.0915 0.1032 0.0485 + 54 C6 3pz 0.0003 0.0001 -0.0002 0.0001 0.0002 0.0005 -0.0231 0.0571 -0.1080 -0.0245 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.8015 -0.7608 -0.6684 -0.6287 -0.6258 -0.5676 -0.4587 -0.3070 0.0000 0.1331 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 + + 1 C1 1s -0.0033 0.0023 0.0039 -0.0087 0.0112 -0.0031 0.0042 -0.0117 0.0003 0.0038 + 2 C1 2s -0.3032 0.0960 0.2025 -0.0667 0.1673 -0.0404 0.0407 -0.0266 0.0400 0.0563 + 3 C1 3s -0.0237 0.0081 0.0190 -0.0053 0.0155 -0.0054 0.0095 0.0130 -0.0094 0.0138 + 4 C1 2px -0.0423 -0.1104 0.1514 -0.3844 -0.0740 -0.0256 0.1401 0.5049 -0.0995 0.1424 + 5 C1 3px 0.0242 0.0597 -0.0739 0.1226 0.0330 0.0027 0.0135 0.0332 -0.0203 0.0151 + 6 C1 2py -0.2447 0.1026 -0.3308 -0.1438 -0.0388 0.0296 0.0069 0.1325 0.0099 0.1225 + 7 C1 3py 0.1032 -0.0784 0.1114 0.0189 0.0267 -0.0177 -0.0430 -0.0038 0.0001 0.1431 + 8 C1 2pz 0.1105 0.0691 -0.0678 0.0620 0.3952 -0.0043 0.1352 0.5074 -0.1604 0.0182 + 9 C1 3pz -0.0465 -0.0261 0.0225 -0.0832 -0.0627 0.0011 0.0006 0.0295 0.0258 0.0333 + 10 C2 1s 0.0033 0.0086 -0.0039 -0.0023 0.0030 -0.0114 0.0158 -0.0031 -0.0003 0.0141 + 11 C2 2s 0.3032 0.3584 -0.2025 -0.0179 0.0448 -0.1507 0.1520 -0.0071 -0.0400 0.2101 + 12 C2 3s 0.0237 0.0300 -0.0190 -0.0014 0.0042 -0.0201 0.0353 0.0035 0.0094 0.0514 + 13 C2 2px -0.1908 -0.1104 -0.3622 0.1137 0.0605 -0.0256 0.1401 0.0459 0.0583 0.1424 + 14 C2 3px 0.0773 0.0597 0.1334 0.0570 -0.0594 0.0027 0.0135 0.0463 0.0102 0.0151 + 15 C2 2py 0.1590 -0.2798 0.0343 -0.1438 -0.0388 -0.0591 0.4921 0.1325 0.0812 0.6159 + 16 C2 3py -0.0726 0.1285 0.0083 0.0189 0.0267 -0.0084 0.0037 -0.0038 0.0175 0.1955 + 17 C2 2pz -0.1105 0.2580 0.0678 0.0166 0.1059 -0.0161 0.5046 0.1360 0.1604 0.0680 + 18 C2 3pz 0.0465 -0.0974 -0.0225 -0.0223 -0.0168 0.0040 0.0021 0.0079 -0.0258 0.1242 + 19 C3 1s -0.0033 0.0063 0.0039 0.0064 -0.0082 -0.0083 0.0115 0.0085 0.0003 0.0103 + 20 C3 2s -0.3032 0.2623 0.2025 0.0488 -0.1225 -0.1103 0.1113 0.0195 0.0400 0.1538 + 21 C3 3s -0.0237 0.0220 0.0190 0.0039 -0.0113 -0.0147 0.0259 -0.0095 -0.0094 0.0376 + 22 C3 2px 0.2330 0.2208 0.2108 -0.1354 -0.0067 0.0512 -0.2801 0.2754 0.0411 -0.2849 + 23 C3 3px -0.1015 -0.1195 -0.0595 0.0898 -0.0132 -0.0053 -0.0270 0.0398 0.0100 -0.0302 + 24 C3 2py 0.0857 -0.0886 0.2965 0.2876 0.0777 -0.0147 0.2495 -0.2650 -0.0911 0.3692 + 25 C3 3py -0.0306 0.0250 -0.1197 -0.0379 -0.0533 -0.0131 -0.0196 0.0076 -0.0176 0.1693 + 26 C3 2pz 0.1105 0.1889 -0.0678 -0.0454 -0.2893 -0.0118 0.3694 -0.3715 -0.1604 0.0498 + 27 C3 3pz -0.0465 -0.0713 0.0225 0.0609 0.0459 0.0029 0.0015 -0.0216 0.0258 0.0909 + 28 C4 1s -0.0050 0.0000 -0.0049 -0.0128 0.0133 -0.0030 0.0006 0.0023 0.0087 0.0120 + 29 C4 2s -0.2427 -0.1040 -0.1027 -0.1660 0.1816 -0.1024 -0.0019 -0.0245 0.0336 -0.0012 + 30 C4 3s -0.0193 -0.0079 -0.0125 -0.0070 0.0098 -0.0078 -0.0009 -0.0182 0.0026 0.0247 + 31 C4 2px 0.0715 0.0220 -0.0724 -0.2417 0.4062 -0.1931 0.0126 -0.4556 -0.6231 -0.2746 + 32 C4 3px -0.0281 -0.0040 0.0208 0.0081 -0.0388 0.0353 -0.0073 -0.0430 -0.0878 -0.1655 + 33 C4 2py -0.1299 -0.0016 0.0911 -0.0548 0.0874 0.6316 0.1820 -0.1190 -0.2323 -0.2409 + 34 C4 3py -0.0182 0.0099 -0.0668 0.0291 -0.0043 -0.1519 0.0614 -0.0024 -0.0306 -0.0574 + 35 C4 2pz -0.1605 -0.0681 0.2365 -0.4266 -0.1882 0.0457 0.0127 -0.1439 -0.0724 -0.1290 + 36 C4 3pz 0.1170 0.0146 -0.0475 0.0371 0.1030 0.0051 -0.0140 0.0007 0.0086 -0.1095 + 37 C5 1s 0.0050 0.0002 0.0049 -0.0034 0.0036 -0.0111 0.0023 0.0006 -0.0087 0.0449 + 38 C5 2s 0.2427 -0.3881 0.1027 -0.0445 0.0486 -0.3823 -0.0070 -0.0066 -0.0336 -0.0045 + 39 C5 3s 0.0193 -0.0294 0.0125 -0.0019 0.0026 -0.0289 -0.0034 -0.0049 -0.0026 0.0921 + 40 C5 2px -0.1482 0.0220 0.1151 -0.0520 0.1034 -0.1931 0.0126 -0.0435 0.1104 -0.2746 + 41 C5 3px -0.0017 -0.0040 -0.0682 -0.0928 -0.0237 0.0353 -0.0073 -0.0345 0.0174 -0.1655 + 42 C5 2py 0.0030 0.0747 0.0171 -0.0548 0.0874 -0.0374 0.2256 -0.1190 0.6558 -1.1922 + 43 C5 3py 0.0334 -0.0040 0.0154 0.0291 -0.0043 -0.0297 0.0362 -0.0024 0.0914 -0.6308 + 44 C5 2pz 0.1605 -0.2541 -0.2365 -0.1143 -0.0504 0.1707 0.0475 -0.0386 0.0724 -0.4815 + 45 C5 3pz -0.1170 0.0544 0.0475 0.0099 0.0276 0.0190 -0.0521 0.0002 -0.0086 -0.4085 + 46 C6 1s -0.0050 0.0001 -0.0049 0.0094 -0.0097 -0.0081 0.0017 -0.0017 0.0087 0.0329 + 47 C6 2s -0.2427 -0.2841 -0.1027 0.1215 -0.1329 -0.2799 -0.0051 0.0179 0.0336 -0.0033 + 48 C6 3s -0.0193 -0.0215 -0.0125 0.0051 -0.0072 -0.0212 -0.0025 0.0133 0.0026 0.0674 + 49 C6 2px 0.0767 -0.0440 -0.0427 -0.1469 0.2548 0.3862 -0.0252 -0.2495 0.5127 0.5492 + 50 C6 3px 0.0298 0.0080 0.0474 -0.0424 -0.0312 -0.0705 0.0146 -0.0387 0.0704 0.3310 + 51 C6 2py 0.1269 0.0366 -0.1082 0.1095 -0.1748 0.2971 0.2038 0.2379 -0.4235 -0.7166 + 52 C6 3py -0.0153 0.0030 0.0514 -0.0583 0.0087 -0.0908 0.0488 0.0049 -0.0607 -0.3441 + 53 C6 2pz -0.1605 -0.1860 0.2365 0.3123 0.1378 0.1250 0.0348 0.1054 -0.0724 -0.3525 + 54 C6 3pz 0.1170 0.0398 -0.0475 -0.0272 -0.0754 0.0139 -0.0381 -0.0005 0.0086 -0.2990 + + + Orbital 21 + Energy 0.1367 + Occ. No. 0.0000 + + 1 C1 1s -0.0081 + 2 C1 2s 0.2647 + 3 C1 3s -0.0089 + 4 C1 2px 0.5667 + 5 C1 3px 0.3629 + 6 C1 2py 0.2191 + 7 C1 3py 0.1106 + 8 C1 2pz 0.7533 + 9 C1 3pz 0.3636 + 10 C2 1s 0.0081 + 11 C2 2s -0.2647 + 12 C2 3s 0.0089 + 13 C2 2px -0.0937 + 14 C2 3px -0.0857 + 15 C2 2py -0.6003 + 16 C2 3py -0.3696 + 17 C2 2pz -0.7533 + 18 C2 3pz -0.3636 + 19 C3 1s -0.0081 + 20 C3 2s 0.2647 + 21 C3 3s -0.0089 + 22 C3 2px -0.4731 + 23 C3 3px -0.2772 + 24 C3 2py 0.3813 + 25 C3 3py 0.2590 + 26 C3 2pz 0.7533 + 27 C3 3pz 0.3636 + 28 C4 1s -0.0227 + 29 C4 2s -0.2812 + 30 C4 3s -0.0219 + 31 C4 2px -0.2772 + 32 C4 3px -0.2411 + 33 C4 2py -0.2873 + 34 C4 3py -0.1445 + 35 C4 2pz -0.1294 + 36 C4 3pz 0.0315 + 37 C5 1s 0.0227 + 38 C5 2s 0.2812 + 39 C5 3s 0.0219 + 40 C5 2px -0.1103 + 41 C5 3px -0.0046 + 42 C5 2py 0.3837 + 43 C5 3py 0.2811 + 44 C5 2pz 0.1294 + 45 C5 3pz -0.0315 + 46 C6 1s -0.0227 + 47 C6 2s -0.2812 + 48 C6 3s -0.0219 + 49 C6 2px 0.3874 + 50 C6 3px 0.2457 + 51 C6 2py -0.0964 + 52 C6 3py -0.1366 + 53 C6 2pz -0.1294 + 54 C6 3pz 0.0315 + + Von Neumann Entropy (Root 1) = 1.00000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 C6 + 1s 1.9988 1.9988 1.9988 1.9989 1.9989 1.9989 + 2s 1.2823 1.2823 1.2823 1.2871 1.2871 1.2871 + 2px 0.8838 0.7975 0.8406 0.9826 0.8747 0.9287 + 2pz 0.9199 0.9199 0.9199 0.7968 0.7968 0.7968 + 2py 0.7975 0.8838 0.8406 0.8747 0.9826 0.9287 + 3s -0.0115 -0.0115 -0.0115 -0.0283 -0.0283 -0.0283 + 3px 0.0291 0.0388 0.0339 0.0108 0.0686 0.0397 + 3pz 0.0374 0.0374 0.0374 0.0328 0.0328 0.0328 + 3py 0.0388 0.0291 0.0339 0.0686 0.0108 0.0397 + Total 5.9761 5.9761 5.9761 6.0239 6.0239 6.0239 + + N-E 0.0239 0.0239 0.0239 -0.0239 -0.0239 -0.0239 + + Total electronic charge= 144.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -150.1922 XY= 0.0000 XZ= 0.0000 YY= -150.1922 + YZ= 0.0000 ZZ= -145.6911 + In traceless form (Debye*Ang) + XX= -2.2506 XY= 0.0000 XZ= 0.0000 YY= -2.2506 + YZ= 0.0000 ZZ= 4.5011 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 C3 C4 C5 C6 + Nuclear 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 + Electronic -6.0067 -6.0067 -6.0067 -5.9933 -5.9933 -5.9933 + + Total -0.0067 -0.0067 -0.0067 0.0067 0.0067 0.0067 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + C1 :E C2 :E 1.825 | C2 :yz C3 :yz 1.825 + C1 :E C3 :xy 1.825 | C2 :yz C5 :yz 1.000 + C1 :E C4 :E 1.000 | C3 :E C6 :E 1.000 + C1 :xy C2 :xy 1.825 | C3 :xy C6 :xy 1.000 + C1 :xy C3 :E 1.825 | C3 :xz C6 :xz 1.000 + C1 :xy C4 :xy 1.000 | C3 :yz C6 :yz 1.000 + C1 :xz C2 :xz 1.825 | C4 :E C4 :yz 1.789 + C1 :xz C3 :yz 1.825 | C4 :E C6 :xz 1.789 + C1 :xz C4 :xz 1.000 | C4 :xy C4 :xz 1.789 + C1 :yz C2 :yz 1.825 | C4 :xy C6 :yz 1.000 + C1 :yz C3 :xz 1.825 | C4 :xz C6 :E 1.000 + C1 :yz C4 :yz 1.000 | C4 :yz C6 :xy 1.000 + C2 :E C3 :E 1.825 | C5 :E C5 :xz 1.000 + C2 :E C5 :E 1.000 | C5 :E C6 :xz 1.000 + C2 :xy C3 :xy 1.825 | C5 :xy C5 :yz 1.000 + C2 :xy C5 :xy 1.000 | C5 :xy C6 :yz 1.000 + C2 :xz C3 :xz 1.825 | C5 :xz C6 :E 1.000 + C2 :xz C5 :xz 1.000 | C5 :yz C6 :xy 1.000 + ------------------------------------------------------------------------------------- + NBO located 47.989 core electrons. + NBO located 96.536 electrons involved in 36 bonds. + NBO analysis, and just that ONLY, did not converge to a + proper answer, sorry. Calculation will continue as normal. + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:46:24 2016 /rc=0 --- +--- Module rasscf spent 31 seconds +*** +--- Start Module: caspt2 at Fri Oct 7 14:46:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:46:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### User changed nr of frozen orbitals. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + + ****************** WARNING ******************** + Default frozen orbitals as max of non valence + orbitals and orbitals frozen in the CASSCF is + overwritten by user input. This if of course + O.K., but may give problems to inexperienced + users, hence this warning. +Default values: 6 6 6 6 + *********************************************** + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 94 + Number of electrons in active shells 2 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 47 + Number of active orbitals 2 + Number of secondary orbitals 143 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 2 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a b2 b1 b3 + Frozen orbitals 6 6 6 6 + Inactive orbitals 13 12 10 12 + Active orbitals 0 1 0 1 + Secondary orbitals 35 35 38 35 + Deleted orbitals 0 0 0 0 + Number of basis functions 54 54 54 54 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 100056 + MKRHS : 899170 + SIGMA : 1869996 + DIADNS: 889278 + PRPCTL: 2794074 + Available workspace: 262142897 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 6313696 + After reduction: 6298105 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 -0.000247 0.000000 -0.053115 -0.105090 -0.000944 -0.144325 -1.838767 -2.142488 0.000187 + 2 0.000000 -0.000248 0.000000 -0.053163 -0.105095 -0.000944 -0.144326 -1.838766 -2.142542 0.000005 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -907.2655770127 + E2 (Non-variational): -2.1425422490 + E2 (Variational): -2.1425422365 + Total energy: -909.4081192491 + Residual norm: 0.0000000678 + Reference weight: 0.47757 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0009443361 + One Inactive Excited: -0.1974887031 + Two Inactive Excited: -1.9441092098 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +AIVX 1 Mu1.0001 In1.019 Se1.020 0.49446157 0.01423519 -0.02874299 -0.00040916 +AIVX 1 Mu1.0002 In1.019 Se1.020 0.49446157 -0.01423519 0.02874299 -0.00040916 +AIVX 1 Mu1.0001 In3.016 Se3.017 0.49446157 0.01423519 -0.02874299 -0.00040916 +AIVX 1 Mu1.0002 In3.016 Se3.017 0.49446157 -0.01423519 0.02874299 -0.00040916 +AIVX 3 Mu3.0002 In3.016 Se1.020 0.53612824 0.06751936 -0.12554072 -0.00847643 +AIVX 3 Mu3.0002 In3.016 Se1.022 0.71304926 0.06940920 -0.09701364 -0.00673364 +AIVX 3 Mu3.0002 In3.016 Se1.025 0.87447657 0.02373765 -0.02705630 -0.00064225 +AIVX 3 Mu3.0002 In4.014 Se2.020 0.92846466 0.02781865 -0.02985200 -0.00083044 +AIVX 3 Mu3.0002 In4.015 Se2.020 0.92558359 -0.03444986 0.03711486 -0.00127860 +AIVX 3 Mu3.0002 In4.018 Se2.020 0.60673110 0.02682316 -0.04402219 -0.00118081 +AIVX 3 Mu3.0002 In1.019 Se3.017 0.53612824 -0.06751936 0.12554072 -0.00847643 +AIVX 3 Mu3.0002 In1.018 Se3.019 0.69415911 -0.03032262 0.04352499 -0.00131979 +AIVX 3 Mu3.0002 In1.019 Se3.020 0.71304925 0.06940921 -0.09701365 -0.00673364 +AIVX 3 Mu3.0002 In1.019 Se3.024 0.87447656 0.02373766 -0.02705631 -0.00064225 +AIVX 3 Mu3.0002 In2.014 Se4.020 0.92846466 0.02781865 -0.02985200 -0.00083044 +AIVX 3 Mu3.0002 In2.015 Se4.020 0.92558359 -0.03444986 0.03711486 -0.00127860 +AIVX 3 Mu3.0002 In2.018 Se4.020 0.60673110 0.02682316 -0.04402219 -0.00118081 +VJAIM 2 Mu2.0001 Se1.021 In2.018 In1.019 0.76562280 -0.01923201 0.02507136 -0.00048217 +VJAIM 2 Mu2.0001 Se1.021 In4.018 In3.016 0.76562280 -0.01923201 0.02507136 -0.00048217 +VJAIM 2 Mu2.0001 Se3.018 In3.016 In2.018 0.76562280 0.01923201 -0.02507136 -0.00048217 +VJAIM 2 Mu2.0001 Se3.018 In4.018 In1.019 0.76562280 0.01923201 -0.02507136 -0.00048217 +VJAIM 4 Mu4.0001 Se1.021 In3.016 In2.018 0.76562280 0.01923201 -0.02507136 -0.00048217 +VJAIM 4 Mu4.0001 Se1.021 In4.018 In1.019 0.76562280 0.01923201 -0.02507136 -0.00048217 +VJAIM 4 Mu4.0001 Se3.018 In2.018 In1.019 0.76562280 0.01923201 -0.02507136 -0.00048217 +VJAIM 4 Mu4.0001 Se3.018 In4.018 In3.016 0.76562280 0.01923201 -0.02507136 -0.00048217 +BJATP 2 Mu2.0001 In4.017 Se3.017 Se1.020 0.61629347 -0.01972429 0.03201460 -0.00063147 +BJATP 4 Mu4.0001 In2.017 Se3.017 Se1.020 0.61629347 -0.01972429 0.03201460 -0.00063147 +BJAIP 1 Se3.017 In1.019 Se3.017 In1.019 0.73892314 0.02543111 -0.03441645 -0.00087525 +BJAIP 1 Se1.020 In2.017 Se1.020 In2.017 0.78247361 0.02534905 -0.03239605 -0.00082121 +BJAIP 1 Se3.017 In2.017 Se3.017 In2.017 0.78247361 0.02534905 -0.03239605 -0.00082121 +BJAIP 1 Se1.020 In2.018 Se1.020 In2.018 0.47892697 0.01258835 -0.02628449 -0.00033088 +BJAIP 1 Se1.021 In2.018 Se1.021 In2.018 0.74243579 0.02437359 -0.03282922 -0.00080017 +BJAIP 1 Se3.017 In2.018 Se3.017 In2.018 0.47892697 0.01258835 -0.02628449 -0.00033088 +BJAIP 1 Se3.018 In2.018 Se3.018 In2.018 0.74243579 0.02437359 -0.03282922 -0.00080017 +BJAIP 1 Se1.020 In3.016 Se1.020 In3.016 0.73892314 0.02543111 -0.03441645 -0.00087525 +BJAIP 1 Se1.020 In4.017 Se1.020 In4.017 0.78247361 0.02534905 -0.03239605 -0.00082121 +BJAIP 1 Se3.017 In4.017 Se3.017 In4.017 0.78247361 0.02534905 -0.03239605 -0.00082121 +BJAIP 1 Se1.020 In4.018 Se1.020 In4.018 0.47892697 0.01258835 -0.02628449 -0.00033088 +BJAIP 1 Se1.021 In4.018 Se1.021 In4.018 0.74243579 0.02437359 -0.03282922 -0.00080017 +BJAIP 1 Se3.017 In4.018 Se3.017 In4.018 0.47892697 0.01258835 -0.02628449 -0.00033088 +BJAIP 1 Se3.018 In4.018 Se3.018 In4.018 0.74243579 0.02437359 -0.03282922 -0.00080017 +BJAIP 3 Se1.020 In1.019 Se3.017 In3.016 0.73892314 -0.01880010 0.02544257 -0.00047832 +BJAIP 3 Se1.021 In2.018 Se3.017 In4.017 0.76245470 0.03915512 -0.05135402 -0.00201077 +BJAIP 3 Se1.020 In2.018 Se3.018 In4.017 0.76245470 0.03915512 -0.05135402 -0.00201077 +BJAIP 3 Se2.021 In2.018 Se4.021 In4.017 1.03920798 -0.02863702 0.02758374 -0.00078992 +BJAIP 3 Se1.021 In2.017 Se3.017 In4.018 0.76245470 0.03915512 -0.05135402 -0.00201077 +BJAIP 3 Se1.020 In2.017 Se3.018 In4.018 0.76245470 0.03915512 -0.05135402 -0.00201077 +BJAIP 3 Se2.021 In2.017 Se4.021 In4.018 1.03920798 -0.02863702 0.02758374 -0.00078992 +BJAIM 1 Se1.020 In2.017 Se1.021 In2.018 0.76245470 -0.03101818 0.04068200 -0.00126188 +BJAIM 1 Se3.017 In2.017 Se3.018 In2.018 0.76245470 0.03101818 -0.04068200 -0.00126188 +BJAIM 1 Se1.020 In4.017 Se1.021 In4.018 0.76245470 0.03101818 -0.04068200 -0.00126188 +BJAIM 1 Se3.017 In4.017 Se3.018 In4.018 0.76245470 -0.03101818 0.04068200 -0.00126188 +BJAIM 2 Se3.017 In1.019 Se4.020 In2.018 0.80952601 -0.02076464 0.02565037 -0.00053262 +BJAIM 2 Se1.020 In3.016 Se2.020 In4.018 0.80952601 0.02076464 -0.02565037 -0.00053262 +BJAIM 3 Se1.020 In2.017 Se3.017 In4.017 0.78247361 -0.04451944 0.05689577 -0.00253297 +BJAIM 3 Se1.020 In2.018 Se3.017 In4.018 0.47892697 0.01335295 -0.02788098 -0.00037229 +BJAIM 3 Se1.021 In2.018 Se3.018 In4.018 0.74243579 -0.04348546 0.05857134 -0.00254700 +BJAIM 4 Se1.020 In2.018 Se4.020 In3.016 0.80952601 -0.02076464 0.02565037 -0.00053262 +BJAIM 4 Se2.020 In1.019 Se3.017 In4.018 0.80952601 0.02076464 -0.02565037 -0.00053262 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 C6 + 1s 1.9988 1.9988 1.9988 1.9988 1.9988 1.9988 + 2s 1.2802 1.2802 1.2802 1.2848 1.2848 1.2848 + 2px 0.8814 0.7957 0.8386 0.9774 0.8728 0.9251 + 2pz 0.9155 0.9155 0.9155 0.7954 0.7954 0.7954 + 2py 0.7957 0.8814 0.8386 0.8728 0.9774 0.9251 + 3s -0.0080 -0.0080 -0.0080 -0.0246 -0.0246 -0.0246 + 3px 0.0319 0.0400 0.0360 0.0148 0.0700 0.0424 + 3pz 0.0410 0.0410 0.0410 0.0340 0.0340 0.0340 + 3py 0.0400 0.0319 0.0360 0.0700 0.0148 0.0424 + Total 5.9766 5.9766 5.9766 6.0234 6.0234 6.0234 + + N-E 0.0234 0.0234 0.0234 -0.0234 -0.0234 -0.0234 + + Total electronic charge= 144.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -150.8684 XY= 0.0000 XZ= 0.0000 YY= -150.8684 + YZ= 0.0000 ZZ= -146.4934 + In traceless form (Debye*Ang) + XX= -2.1875 XY= 0.0000 XZ= 0.0000 YY= -2.1875 + YZ= 0.0000 ZZ= 4.3750 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -909.40811925 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 304.68 21.58 + CASPT2 equations 177.65 11.27 + Properties 16.44 1.52 + Gradient/MS coupling 0.00 0.00 + Total time 498.77 34.37 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2 0 0.707107 0.500000 + 2 ( 3:1: 1/ 1) 0 2 -0.707107 0.500000 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 2 2638671 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:47:20 2016 /rc=0 --- +--- Module caspt2 spent 55 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:47:20 2016 /rc=0 --- +--- Module auto spent 3 minutes and 11 seconds diff --git a/test/examples/test903.input.out b/test/examples/test903.input.out new file mode 100644 index 0000000000000000000000000000000000000000..ec1da44be79d90668e330e0416e06c6afcdeb574 --- /dev/null +++ b/test/examples/test903.input.out @@ -0,0 +1,1985 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test903.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test903.input.10635 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:47:21 2016 + +++ --------- Input file --------- + + > export MOLCASMEM=512 + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + O2 molecule + Symmetry + x y z + Basis set + O.ano-l...6s5p4d. + O 1.14 0.00 0.00 + End of basis + NOGUess + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END + Title + O2 molecule + Occupied + 2 2 0 0 0 0 0 0 + Iterations + 50 + &RASSCF &END + Title + O2 molecule + Spin + 3 + Symmetry + 7 + nActEl + 8 0 0 + Inactive + 2 2 0 0 0 0 0 0 + Ras2 + 1 1 1 1 1 1 0 0 + Iterations + 50,20 + Lumorb + &MOTRA &END + Title + O2 molecule. + LumOrb + Frozen + 1 1 0 0 0 0 0 0 + >>export MOLCAS_NOCHECK=GUGA_CHKSUM + &GUGA &END + Title + O2 molecule + Electrons + 12 + Spin + 3 + Symmetry + 8 + Inactive + 1 1 0 0 0 0 0 0 + Active + 1 1 1 1 1 1 0 0 + CiAll + 7 + >>export MOLCAS_NOCHECK=CI_DIAG2,E_MRSDCI,CI_DENS1 + &MRCI &END + Title + O2 molecule + SDCI + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:47:21 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 512 MB of memory + at 14:47:22 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + O2 molecule + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + Reflection in the xy-plane + + + Character Table for D2h + + E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i + ag 1 1 1 1 1 1 1 1 + b3u 1 -1 1 -1 1 -1 1 -1 x + b2u 1 1 -1 -1 1 1 -1 -1 y + b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz + b1u 1 1 1 1 -1 -1 -1 -1 z + b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry + b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx + au 1 -1 -1 1 -1 1 1 -1 I + + Unitary symmetry adaptation + + + Basis set label:O.ANO-L...6S5P4D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 6 X + p 9 5 X + d 4 4 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O 1.140000 0.000000 0.000000 0.603262 0.000000 0.000000 + 2 O -1.140000 0.000000 0.000000 -0.603262 0.000000 0.000000 + + + Nuclear Potential Energy 28.07017544 au + + + Basis set specifications : + Symmetry species ag b3u b2u b1g b1u b2g b3g au + Basis functions 19 19 9 9 9 9 4 4 + +--- Stop Module: seward at Fri Oct 7 14:47:23 2016 /rc=0 --- +--- Start Module: scf at Fri Oct 7 14:47:23 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 512 MB of memory + at 14:47:23 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + O2 molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:47:22 2016 + + + Title: + O2 molecule + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O 0.60326 0.00000 0.00000 + 2 O -0.60326 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 28.070175 + + + Orbital specifications : + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Occupied orbitals 2 2 0 0 0 0 0 0 + Secondary orbitals 17 17 9 9 9 9 4 4 + Deleted orbitals 0 0 0 0 0 0 0 0 + Total number of orbitals 19 19 9 9 9 9 4 4 + Number of basis functions 19 19 9 9 9 9 4 4 + + Molecular charge 8.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -127.24114853 -190.77288063 35.46155666 0.00E+00 0.89E+00* 0.89E+00* 0.70E+01 0.51E+02 NoneDa 0. + 2 -129.79769505 -188.38845270 30.52058221 -0.26E+01* 0.31E+00* 0.18E+00* 0.39E+01 0.33E+02 Damp 0. + 3 -129.94909435 -188.09032283 30.07105305 -0.15E+00* 0.11E+00* 0.74E-01* 0.79E+00 0.26E+01 Damp 0. + 4 -129.96863952 -187.98234708 29.94353213 -0.20E-01* 0.23E-01* 0.74E-01* 0.65E-01 0.27E+00 QNRc2D 0. + 5 -129.97096129 -187.94270565 29.90156892 -0.23E-02* 0.12E-01* 0.95E-02* 0.74E-02 0.15E-01 QNRc2D 0. + 6 -129.97126772 -187.92199461 29.88055145 -0.31E-03* 0.88E-03* 0.84E-03* 0.17E-02 0.43E-02 QNRc2D 0. + 7 -129.97126933 -187.92201784 29.88057308 -0.16E-05* 0.68E-04* 0.41E-04 0.37E-03 0.54E-03 QNRc2D 0. + 8 -129.97126934 -187.92196217 29.88051739 -0.91E-08* 0.12E-04 0.98E-05 0.45E-04 0.51E-04 QNRc2D 0. + 9 -129.97126934 -187.92197776 29.88053299 -0.31E-09 0.88E-06 0.73E-06 0.55E-05 0.90E-05 QNRc2D 0. + + Convergence after 9 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -129.9712693370 + One-electron energy -187.9219777646 + Two-electron energy 29.8805329890 + Nuclear repulsion energy 28.0701754386 + Kinetic energy (interpolated) 136.1903276520 + Virial theorem 0.9543355360 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000007320 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: ag + + Orbital 1 2 3 + Energy -26.2234 -6.2504 -4.5755 + Occ. No. 2.0000 2.0000 0.0000 + + 1 O 1s 0.9999 -0.0077 -0.0094 + 2 O 2s -0.0058 0.7532 -0.5351 + 3 O 3s 0.0025 -0.1738 0.1190 + 4 O 4s -0.0020 0.0638 -0.0667 + 5 O 5s 0.0020 0.0065 -0.0014 + 6 O 6s -0.0010 -0.0036 0.0001 + 7 O 2px -0.0009 -0.3625 -0.7221 + 8 O 3px -0.0004 0.1797 0.3090 + 9 O 4px 0.0000 -0.0408 -0.0972 + 10 O 5px -0.0003 -0.0261 -0.0196 + 11 O 6px 0.0007 -0.0059 -0.0048 + 12 O 3d0 -0.0002 -0.0240 -0.0221 + 13 O 4d0 -0.0001 0.0250 0.0193 + 14 O 5d0 -0.0002 0.0028 0.0038 + 15 O 6d0 0.0000 -0.0038 -0.0026 + 16 O 3d2+ 0.0004 0.0416 0.0382 + 17 O 4d2+ 0.0002 -0.0433 -0.0334 + 18 O 5d2+ 0.0003 -0.0048 -0.0065 + 19 O 6d2+ 0.0000 0.0067 0.0045 + + Molecular orbitals for symmetry species 2: b3u + + Orbital 1 2 + Energy -26.2231 -5.3837 + Occ. No. 2.0000 2.0000 + + 1 O 1s 1.0003 0.0114 + 2 O 2s -0.0027 0.9877 + 3 O 3s 0.0070 -0.3250 + 4 O 4s -0.0007 0.0929 + 5 O 5s 0.0016 0.0196 + 6 O 6s -0.0011 0.0032 + 7 O 2px -0.0005 -0.0307 + 8 O 3px -0.0016 0.0459 + 9 O 4px -0.0008 0.0189 + 10 O 5px -0.0003 -0.0168 + 11 O 6px 0.0007 -0.0075 + 12 O 3d0 0.0000 0.0026 + 13 O 4d0 0.0000 0.0020 + 14 O 5d0 -0.0002 0.0035 + 15 O 6d0 0.0000 0.0001 + 16 O 3d2+ -0.0001 -0.0045 + 17 O 4d2+ 0.0000 -0.0035 + 18 O 5d2+ 0.0003 -0.0061 + 19 O 6d2+ 0.0000 -0.0002 + + Molecular orbitals for symmetry species 3: b2u + + Orbital 1 + Energy -4.5149 + Occ. No. 0.0000 + + 1 O 2py 0.8888 + 2 O 3py -0.3000 + 3 O 4py 0.0881 + 4 O 5py 0.0153 + 5 O 6py 0.0036 + 6 O 3d2- -0.0900 + 7 O 4d2- 0.0162 + 8 O 5d2- 0.0137 + 9 O 6d2- -0.0045 + + Molecular orbitals for symmetry species 4: b1g + + Orbital 1 + Energy -4.2853 + Occ. No. 0.0000 + + 1 O 2py 0.9611 + 2 O 3py -0.3665 + 3 O 4py 0.1097 + 4 O 5py 0.0202 + 5 O 6py 0.0082 + 6 O 3d2- -0.0219 + 7 O 4d2- 0.0154 + 8 O 5d2- 0.0132 + 9 O 6d2- 0.0011 + + Molecular orbitals for symmetry species 5: b1u + + Orbital 1 + Energy -4.5149 + Occ. No. 0.0000 + + 1 O 2pz 0.8888 + 2 O 3pz -0.3000 + 3 O 4pz 0.0881 + 4 O 5pz 0.0153 + 5 O 6pz 0.0036 + 6 O 3d1+ -0.0900 + 7 O 4d1+ 0.0162 + 8 O 5d1+ 0.0137 + 9 O 6d1+ -0.0045 + + Molecular orbitals for symmetry species 6: b2g + + Orbital 1 + Energy -4.2853 + Occ. No. 0.0000 + + 1 O 2pz 0.9611 + 2 O 3pz -0.3665 + 3 O 4pz 0.1097 + 4 O 5pz 0.0202 + 5 O 6pz 0.0082 + 6 O 3d1+ -0.0219 + 7 O 4d1+ 0.0154 + 8 O 5d1+ 0.0132 + 9 O 6d1+ 0.0011 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O + 1s 2.0002 + 2s 1.5384 + 2px 0.2604 + 2pz 0.0000 + 2py 0.0000 + 3s 0.1688 + 3px 0.0070 + 3pz 0.0000 + 3py 0.0000 + 4s 0.0150 + 3d2+ 0.0163 + 3d1+ 0.0000 + 3d0 0.0054 + 3d1- 0.0000 + 3d2- 0.0000 + 4px -0.0100 + 4pz 0.0000 + 4py 0.0000 + 5s 0.0021 + 4d2+ -0.0043 + 4d1+ 0.0000 + 4d0 -0.0014 + 4d1- 0.0000 + 4d2- 0.0000 + 5px 0.0022 + 5pz 0.0000 + 5py 0.0000 + 6s 0.0000 + 5d2+ 0.0002 + 5d1+ 0.0000 + 5d0 0.0001 + 5d1- 0.0000 + 5d2- 0.0000 + 6px 0.0004 + 6pz 0.0000 + 6py 0.0000 + 6d2+ -0.0004 + 6d1+ 0.0000 + 6d0 -0.0001 + 6d1- 0.0000 + 6d2- 0.0000 + Total 4.0000 + + N-E 4.0000 + + Total electronic charge= 8.000000 + + Total charge= 8.000000 + + LoProp Charges per center + + + O + Nuclear 8.0000 + Electronic -4.0000 + + Total 4.0000 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + O :E O :x 2.000 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 4.000 electrons involved in 1 bonds. + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 8.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Center of Charge (Ang) + X= 0.00000000 Y= 0.00000000 Z= 0.00000000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= 14.7125 XY= 0.0000 XZ= 0.0000 YY= -1.7250 + YZ= 0.0000 ZZ= -1.7250 + In traceless form (Debye*Ang) + XX= 16.4375 XY= 0.0000 XZ= 0.0000 YY= -8.2187 + YZ= 0.0000 ZZ= -8.2187 +--- Stop Module: scf at Fri Oct 7 14:47:24 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:47:25 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 512 MB of memory + at 14:47:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + O2 molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:47:22 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O 0.60326 0.00000 0.00000 + 2 O -0.60326 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 28.070175 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 8 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 4 + Number of active orbitals 6 + Number of secondary orbitals 72 + Spin quantum number 1.0 + State symmetry 7 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 2 2 0 0 0 0 0 0 + Active orbitals 1 1 1 1 1 1 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 1 1 1 1 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 16 16 8 8 8 8 4 4 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 19 19 9 9 9 9 4 4 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 14 + Number of determinants 16 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 14 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 20 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 13 1 -147.33866203 0.00E+00 0.22E+00* 3 6 1 -0.10E+01* 0.21 0.00 SX NO 0.00 + 2 1 16 1 -149.44370943 -0.21E+01* 0.18E+00* 2 4 2 -0.40E+00* 0.00 0.00 SX NO 0.00 + 3 1 14 1 -149.73695045 -0.29E+00* -0.10E+00* 3 6 1 0.11E+00* 0.00 0.00 SX NO 0.00 + 4 1 14 1 -149.75774225 -0.21E-01* 0.66E-01 2 3 2 -0.46E-01* 0.00 0.00 SX NO 0.00 + 5 1 13 1 -149.76051109 -0.28E-02* -0.49E-01 3 6 1 0.15E-01* 0.00 1.09 QN YES 0.00 + 6 1 12 1 -149.76127912 -0.77E-03* -0.23E-01 2 4 2 0.42E-02* 0.00 1.50 LS YES 0.00 + 7 1 12 1 -149.76137319 -0.94E-04* -0.75E-02 2 3 2 0.39E-02* 0.00 1.06 QN YES 0.00 + 8 1 11 1 -149.76141401 -0.41E-04* -0.40E-02 3 6 1 -0.13E-02* 0.00 1.39 QN YES 0.00 + 9 1 9 1 -149.76141862 -0.46E-05* 0.25E-03 2 6 1 0.11E-03* 0.00 1.01 QN YES 0.00 + 10 1 8 1 -149.76141867 -0.54E-07* -0.54E-04 2 6 1 0.26E-04 0.00 1.01 QN YES 0.00 + 11 1 6 1 -149.76141867 -0.30E-08 -0.60E-05 3 6 1 -0.30E-05 0.00 1.09 QN YES 0.00 + Convergence after 11 iterations + 12 1 6 1 -149.76141867 -0.41E-10 -0.60E-05 2 4 2 -0.68E-06 0.00 1.09 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -149.761419 + conf/sym 1 2 3 4 5 6 Coeff Weight + 5 2 0 2 u 2 u -0.97135 0.94352 + 6 0 2 2 u 2 u 0.08535 0.00728 + 7 u d 2 u u 2 -0.10379 0.01077 + 10 2 0 u 2 u 2 0.15780 0.02490 + 12 u d u 2 2 u -0.10379 0.01077 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.960474 + sym 2: 0.040813 + sym 3: 1.961976 + sym 4: 1.037381 + sym 5: 1.961976 + sym 6: 1.037381 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 8 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 4 + Number of active orbitals 6 + Number of secondary orbitals 72 + Spin quantum number 1.0 + State symmetry 7 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 5 6 7 8 + ag b3u b2u b1g b1u b2g b3g au + Frozen orbitals 0 0 0 0 0 0 0 0 + Inactive orbitals 2 2 0 0 0 0 0 0 + Active orbitals 1 1 1 1 1 1 0 0 + RAS1 orbitals 0 0 0 0 0 0 0 0 + RAS2 orbitals 1 1 1 1 1 1 0 0 + RAS3 orbitals 0 0 0 0 0 0 0 0 + Secondary orbitals 16 16 8 8 8 8 4 4 + Deleted orbitals 0 0 0 0 0 0 0 0 + Number of basis functions 19 19 9 9 9 9 4 4 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 14 + Number of determinants 16 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -149.76141867 + RASSCF energy for state 1 -149.76141867 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.103E-04 + Max non-diagonal density matrix element -0.599E-05 + Maximum BLB matrix element -0.678E-06 + (orbital pair 2, 4 in symmetry 2) + Norm of electronic gradient 0.181E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -149.76141867 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: ag + + + Orbital 1 2 3 4 + Energy -20.6982 -1.4660 0.0000 0.1361 + Occ. No. 2.0000 2.0000 1.9605 0.0000 + + 1 O 1s 1.0000 -0.0118 -0.0349 -0.0044 + 2 O 2s 0.0008 0.9248 -0.0544 -0.0473 + 3 O 3s -0.0003 -0.0045 -0.0989 0.6269 + 4 O 4s -0.0002 -0.0015 0.0074 0.5067 + 5 O 5s -0.0001 0.0034 0.0164 0.1366 + 6 O 6s 0.0000 -0.0006 0.0004 0.0367 + 7 O 2px -0.0024 0.1583 -0.8699 -0.0146 + 8 O 3px 0.0017 0.0244 0.1381 0.3805 + 9 O 4px -0.0007 -0.0117 0.0035 0.3036 + 10 O 5px 0.0005 -0.0094 -0.0147 0.1439 + 11 O 6px -0.0007 -0.0021 -0.0059 0.0486 + 12 O 3d0 0.0001 -0.0025 -0.0204 0.0131 + 13 O 4d0 0.0003 0.0060 0.0133 0.0164 + 14 O 5d0 0.0001 0.0002 0.0005 0.0043 + 15 O 6d0 0.0000 -0.0010 -0.0020 0.0004 + 16 O 3d2+ -0.0001 0.0043 0.0354 -0.0227 + 17 O 4d2+ -0.0006 -0.0104 -0.0231 -0.0285 + 18 O 5d2+ -0.0001 -0.0003 -0.0009 -0.0074 + 19 O 6d2+ 0.0000 0.0017 0.0035 -0.0007 + + + + Molecular orbitals for symmetry species 2: b3u + + + Orbital 1 2 3 4 + Energy -20.6974 -1.0876 0.0000 0.1003 + Occ. No. 2.0000 2.0000 0.0408 0.0000 + + 1 O 1s 1.0002 0.0074 -0.0222 0.0296 + 2 O 2s 0.0008 0.9936 -0.4446 1.2960 + 3 O 3s -0.0010 -0.0446 0.2433 3.5687 + 4 O 4s -0.0009 -0.0308 0.0437 2.3251 + 5 O 5s -0.0001 0.0022 -0.0243 0.2962 + 6 O 6s 0.0001 0.0022 -0.0082 0.0172 + 7 O 2px -0.0017 0.2693 1.0933 0.5526 + 8 O 3px 0.0006 -0.0021 -0.3914 -1.1584 + 9 O 4px 0.0002 0.0053 0.0409 -1.7122 + 10 O 5px 0.0008 -0.0027 0.0292 -0.6522 + 11 O 6px -0.0007 0.0002 0.0095 -0.1978 + 12 O 3d0 -0.0002 0.0101 -0.0120 0.2007 + 13 O 4d0 -0.0001 0.0034 -0.0175 0.1078 + 14 O 5d0 0.0001 0.0004 0.0018 -0.0623 + 15 O 6d0 0.0001 -0.0005 0.0025 -0.0337 + 16 O 3d2+ 0.0003 -0.0175 0.0208 -0.3476 + 17 O 4d2+ 0.0002 -0.0059 0.0303 -0.1868 + 18 O 5d2+ -0.0002 -0.0007 -0.0032 0.1079 + 19 O 6d2+ -0.0002 0.0009 -0.0044 0.0584 + + + + Molecular orbitals for symmetry species 3: b2u + + + Orbital 1 2 + Energy 0.0000 0.1433 + Occ. No. 1.9620 0.0000 + + 1 O 2py 0.8949 -0.0289 + 2 O 3py -0.0560 0.5161 + 3 O 4py -0.0246 0.4626 + 4 O 5py 0.0002 0.2435 + 5 O 6py 0.0023 0.0937 + 6 O 3d2- -0.0492 0.0093 + 7 O 4d2- 0.0030 0.0024 + 8 O 5d2- 0.0056 0.0058 + 9 O 6d2- -0.0004 0.0037 + + + + Molecular orbitals for symmetry species 4: b1g + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.0374 + + 1 O 2py 1.1511 + 2 O 3py 0.0073 + 3 O 4py -0.0361 + 4 O 5py -0.0104 + 5 O 6py -0.0035 + 6 O 3d2- 0.0050 + 7 O 4d2- -0.0014 + 8 O 5d2- 0.0019 + 9 O 6d2- 0.0010 + + + + Molecular orbitals for symmetry species 5: b1u + + + Orbital 1 2 + Energy 0.0000 0.1433 + Occ. No. 1.9620 0.0000 + + 1 O 2pz 0.8949 -0.0289 + 2 O 3pz -0.0560 0.5161 + 3 O 4pz -0.0246 0.4626 + 4 O 5pz 0.0002 0.2435 + 5 O 6pz 0.0023 0.0937 + 6 O 3d1+ -0.0492 0.0093 + 7 O 4d1+ 0.0030 0.0024 + 8 O 5d1+ 0.0056 0.0058 + 9 O 6d1+ -0.0004 0.0037 + + + + Molecular orbitals for symmetry species 6: b2g + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.0374 + + 1 O 2pz 1.1511 + 2 O 3pz 0.0073 + 3 O 4pz -0.0361 + 4 O 5pz -0.0104 + 5 O 6pz -0.0035 + 6 O 3d1+ 0.0050 + 7 O 4d1+ -0.0014 + 8 O 5d1+ 0.0019 + 9 O 6d1+ 0.0010 + + Von Neumann Entropy (Root 1) = 1.17960 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O + 1s 2.0003 + 2s 1.8477 + 2px 1.0662 + 2pz 1.4931 + 2py 1.4931 + 3s 0.0300 + 3px 0.0329 + 3pz -0.0106 + 3py -0.0106 + 4s -0.0002 + 3d2+ 0.0114 + 3d1+ 0.0170 + 3d0 0.0038 + 3d1- 0.0000 + 3d2- 0.0170 + 4px 0.0007 + 4pz 0.0018 + 4py 0.0018 + 5s 0.0010 + 4d2+ 0.0037 + 4d1+ -0.0012 + 4d0 0.0012 + 4d1- 0.0000 + 4d2- -0.0012 + 5px 0.0009 + 5pz -0.0004 + 5py -0.0004 + 6s 0.0002 + 5d2+ 0.0003 + 5d1+ 0.0002 + 5d0 0.0001 + 5d1- 0.0000 + 5d2- 0.0002 + 6px 0.0008 + 6pz -0.0001 + 6py -0.0001 + 6d2+ -0.0002 + 6d1+ -0.0001 + 6d0 -0.0001 + 6d1- 0.0000 + 6d2- -0.0001 + Total 8.0000 + + N-E 0.0000 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -10.2916 XY= 0.0000 XZ= 0.0000 YY= -9.8893 + YZ= 0.0000 ZZ= -9.8893 + In traceless form (Debye*Ang) + XX= -0.4023 XY= 0.0000 XZ= 0.0000 YY= 0.2012 + YZ= 0.0000 ZZ= 0.2012 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + O + 1s 0.0000 + 2s 0.0002 + 2px 0.0001 + 2pz 0.5005 + 2py 0.5005 + 3s 0.0001 + 3px 0.0003 + 3pz -0.0013 + 3py -0.0013 + 4s 0.0000 + 3d2+ 0.0000 + 3d1+ 0.0012 + 3d0 0.0000 + 3d1- 0.0000 + 3d2- 0.0012 + 4px 0.0000 + 4pz 0.0000 + 4py 0.0000 + 5s 0.0000 + 4d2+ 0.0000 + 4d1+ -0.0003 + 4d0 0.0000 + 4d1- 0.0000 + 4d2- -0.0003 + 5px 0.0000 + 5pz -0.0004 + 5py -0.0004 + 6s 0.0000 + 5d2+ 0.0000 + 5d1+ 0.0000 + 5d0 0.0000 + 5d1- 0.0000 + 5d2- 0.0000 + 6px 0.0000 + 6pz 0.0000 + 6py 0.0000 + 6d2+ 0.0000 + 6d1+ 0.0000 + 6d0 0.0000 + 6d1- 0.0000 + 6d2- 0.0000 + Total 1.0000 + + Total electronic spin= 2.000000 + + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + O + Nuclear 8.0000 + Electronic -8.0000 + + Total 0.0000 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order + O :E O :x 2.943 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 3.963 lone pair electrons. + NBO located 5.886 electrons involved in 1 bonds. + The remaining 2.151 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:47:27 2016 /rc=0 --- +*** +--- Start Module: motra at Fri Oct 7 14:47:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 512 MB of memory + at 14:47:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 1 1 0 0 0 0 0 0 + + ************************************************************************************************************************** + * * + * Project: * + * O2 MOLECULE. * + * * + ************************************************************************************************************************** + + + Header of the integral files: + O2 molecule + Integrals generated by seward 4.2.0 , Fri Oct 7 14:47:22 2016 + + + Header of MO coefficients source file: + * RASSCF average (pseudo-natural) orbitals + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O 0.60326 0.00000 0.00000 + 2 O -0.60326 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 28.070175 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 2 3 4 5 6 7 8 + Number of basis functions: 19 19 9 9 9 9 4 4 + Frozen orbitals: 1 1 0 0 0 0 0 0 + Deleted orbitals: 0 0 0 0 0 0 0 0 + Number of orbitals used: 18 18 9 9 9 9 4 4 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 19 19 19 19 18 18 18 18 14706 0.00 0.12 + 2 1 2 1 19 19 19 19 18 18 18 18 52650 0.01 0.01 + 2 2 1 1 19 19 19 19 18 18 18 18 29241 0.00 0.00 + 2 2 2 2 19 19 19 19 18 18 18 18 14706 0.00 0.01 + 3 1 3 1 9 19 9 19 9 18 9 18 13203 0.00 0.00 + 3 2 3 2 9 19 9 19 9 18 9 18 13203 0.00 0.00 + 3 3 1 1 9 9 19 19 9 9 18 18 7695 0.00 0.00 + 3 3 2 2 9 9 19 19 9 9 18 18 7695 0.00 0.00 + 3 3 3 3 9 9 9 9 9 9 9 9 1035 0.00 0.00 + 4 1 3 2 9 19 9 19 9 18 9 18 26244 0.00 0.01 + 4 1 4 1 9 19 9 19 9 18 9 18 13203 0.01 0.00 + 4 2 3 1 9 19 9 19 9 18 9 18 26244 0.00 0.00 + 4 2 4 2 9 19 9 19 9 18 9 18 13203 0.00 0.00 + 4 3 2 1 9 9 19 19 9 9 18 18 26244 0.00 0.01 + 4 3 4 3 9 9 9 9 9 9 9 9 3321 0.00 0.00 + 4 4 1 1 9 9 19 19 9 9 18 18 7695 0.00 0.00 + 4 4 2 2 9 9 19 19 9 9 18 18 7695 0.01 0.00 + 4 4 3 3 9 9 9 9 9 9 9 9 2025 0.00 0.00 + 4 4 4 4 9 9 9 9 9 9 9 9 1035 0.00 0.00 + 5 1 5 1 9 19 9 19 9 18 9 18 13203 0.00 0.00 + 5 2 5 2 9 19 9 19 9 18 9 18 13203 0.00 0.00 + 5 3 5 3 9 9 9 9 9 9 9 9 3321 0.00 0.00 + 5 4 5 4 9 9 9 9 9 9 9 9 3321 0.00 0.01 + 5 5 1 1 9 9 19 19 9 9 18 18 7695 0.00 0.00 + 5 5 2 2 9 9 19 19 9 9 18 18 7695 0.01 0.00 + 5 5 3 3 9 9 9 9 9 9 9 9 2025 0.00 0.00 + 5 5 4 4 9 9 9 9 9 9 9 9 2025 0.00 0.00 + 5 5 5 5 9 9 9 9 9 9 9 9 1035 0.00 0.00 + 6 1 5 2 9 19 9 19 9 18 9 18 26244 0.00 0.00 + 6 1 6 1 9 19 9 19 9 18 9 18 13203 0.00 0.01 + 6 2 5 1 9 19 9 19 9 18 9 18 26244 0.00 0.00 + 6 2 6 2 9 19 9 19 9 18 9 18 13203 0.01 0.00 + 6 3 5 4 9 9 9 9 9 9 9 9 6561 0.00 0.00 + 6 3 6 3 9 9 9 9 9 9 9 9 3321 0.00 0.00 + 6 4 5 3 9 9 9 9 9 9 9 9 6561 0.00 0.00 + 6 4 6 4 9 9 9 9 9 9 9 9 3321 0.00 0.00 + 6 5 2 1 9 9 19 19 9 9 18 18 26244 0.00 0.00 + 6 5 4 3 9 9 9 9 9 9 9 9 6561 0.00 0.00 + 6 5 6 5 9 9 9 9 9 9 9 9 3321 0.00 0.01 + 6 6 1 1 9 9 19 19 9 9 18 18 7695 0.00 0.00 + 6 6 2 2 9 9 19 19 9 9 18 18 7695 0.00 0.00 + 6 6 3 3 9 9 9 9 9 9 9 9 2025 0.00 0.00 + 6 6 4 4 9 9 9 9 9 9 9 9 2025 0.00 0.00 + 6 6 5 5 9 9 9 9 9 9 9 9 2025 0.00 0.00 + 6 6 6 6 9 9 9 9 9 9 9 9 1035 0.00 0.00 + 7 1 5 3 4 19 9 9 4 18 9 9 5832 0.00 0.00 + 7 1 6 4 4 19 9 9 4 18 9 9 5832 0.00 0.00 + 7 1 7 1 4 19 4 19 4 18 4 18 2628 0.00 0.00 + 7 2 5 4 4 19 9 9 4 18 9 9 5832 0.00 0.01 + 7 2 6 3 4 19 9 9 4 18 9 9 5832 0.00 0.00 + 7 2 7 2 4 19 4 19 4 18 4 18 2628 0.01 0.00 + 7 3 5 1 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 3 6 2 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 3 7 3 4 9 4 9 4 9 4 9 666 0.00 0.00 + 7 4 5 2 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 4 6 1 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 4 7 4 4 9 4 9 4 9 4 9 666 0.00 0.00 + 7 5 3 1 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 5 4 2 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 5 7 5 4 9 4 9 4 9 4 9 666 0.00 0.00 + 7 6 3 2 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 6 4 1 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 7 6 7 6 4 9 4 9 4 9 4 9 666 0.00 0.00 + 7 7 1 1 4 4 19 19 4 4 18 18 1710 0.00 0.00 + 7 7 2 2 4 4 19 19 4 4 18 18 1710 0.00 0.00 + 7 7 3 3 4 4 9 9 4 4 9 9 450 0.00 0.00 + 7 7 4 4 4 4 9 9 4 4 9 9 450 0.00 0.00 + 7 7 5 5 4 4 9 9 4 4 9 9 450 0.00 0.01 + 7 7 6 6 4 4 9 9 4 4 9 9 450 0.00 0.00 + 7 7 7 7 4 4 4 4 4 4 4 4 55 0.00 0.00 + 8 1 5 4 4 19 9 9 4 18 9 9 5832 0.00 0.00 + 8 1 6 3 4 19 9 9 4 18 9 9 5832 0.00 0.00 + 8 1 7 2 4 19 4 19 4 18 4 18 5184 0.00 0.00 + 8 1 8 1 4 19 4 19 4 18 4 18 2628 0.00 0.00 + 8 2 5 3 4 19 9 9 4 18 9 9 5832 0.00 0.00 + 8 2 6 4 4 19 9 9 4 18 9 9 5832 0.00 0.00 + 8 2 7 1 4 19 4 19 4 18 4 18 5184 0.00 0.00 + 8 2 8 2 4 19 4 19 4 18 4 18 2628 0.00 0.00 + 8 3 5 2 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 8 3 6 1 4 9 9 19 4 9 9 18 5832 0.00 0.01 + 8 3 7 4 4 9 4 9 4 9 4 9 1296 0.00 0.00 + 8 3 8 3 4 9 4 9 4 9 4 9 666 0.00 0.00 + 8 4 5 1 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 8 4 6 2 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 8 4 7 3 4 9 4 9 4 9 4 9 1296 0.00 0.00 + 8 4 8 4 4 9 4 9 4 9 4 9 666 0.00 0.00 + 8 5 3 2 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 8 5 4 1 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 8 5 7 6 4 9 4 9 4 9 4 9 1296 0.00 0.00 + 8 5 8 5 4 9 4 9 4 9 4 9 666 0.00 0.00 + 8 6 3 1 4 9 9 19 4 9 9 18 5832 0.00 0.00 + 8 6 4 2 4 9 9 19 4 9 9 18 5832 0.01 0.00 + 8 6 7 5 4 9 4 9 4 9 4 9 1296 0.00 0.00 + 8 6 8 6 4 9 4 9 4 9 4 9 666 0.00 0.00 + 8 7 2 1 4 4 19 19 4 4 18 18 5184 0.00 0.00 + 8 7 4 3 4 4 9 9 4 4 9 9 1296 0.00 0.00 + 8 7 6 5 4 4 9 9 4 4 9 9 1296 0.00 0.00 + 8 7 8 7 4 4 4 4 4 4 4 4 136 0.00 0.00 + 8 8 1 1 4 4 19 19 4 4 18 18 1710 0.00 0.01 + 8 8 2 2 4 4 19 19 4 4 18 18 1710 0.00 0.00 + 8 8 3 3 4 4 9 9 4 4 9 9 450 0.00 0.00 + 8 8 4 4 4 4 9 9 4 4 9 9 450 0.00 0.00 + 8 8 5 5 4 4 9 9 4 4 9 9 450 0.00 0.00 + 8 8 6 6 4 4 9 9 4 4 9 9 450 0.00 0.00 + 8 8 7 7 4 4 4 4 4 4 4 4 100 0.00 0.00 + 8 8 8 8 4 4 4 4 4 4 4 4 55 0.00 0.00 + + TOTAL CPU TIME(SEC) 0.07TOTAL I/O TIME(SEC) 0.23 + +--- Stop Module: motra at Fri Oct 7 14:47:29 2016 /rc=0 --- +*** +--- Start Module: guga at Fri Oct 7 14:47:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUGA with 512 MB of memory + at 14:47:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Input_GUGA: keyword SYMMETRY is obsolete and ignored! + + ************************************************************************************************************************ + * * + * Title: * + * O2 molecule * + * * + ************************************************************************************************************************ + + + + ALL SINGLE AND DOUBLE REPLACEMENTS + + NUMBER OF ELECTRONS IN CI 12 + TOTAL SPIN QUANTUM NUMBER 1.00 + + + ORBITALS PER SYMMETRY + 1 2 3 4 5 6 7 8 + INACTIVE 1 1 0 0 0 0 0 0 + ACTIVE 1 1 1 1 1 1 0 0 + VALENCE 0 0 0 0 0 0 0 0 + CORE 0 0 0 0 0 0 0 0 + ONEOCC 0 0 0 0 0 0 0 0 + Number of vertices 129 104 + + + + INTERNAL CONFIGURATIONS (FORMAL) + + NUMBER OF VALENCE STATES 96 + NUMBER OF DOUBLET COUPLED SINGLES 1392 + NUMBER OF TRIPLET COUPLED DOUBLES 1553 + NUMBER OF SINGLET COUPLED DOUBLES 977 + + + OCCUPATION OF REFERENCE STATES + + REF.STATE ORB: 1 2 3 4 5 6 + 1 0 2 1 2 1 2 + 2 0 2 2 1 2 1 + 3 1 1 1 2 2 1 + 4 1 1 1 2 2 1 + 5 1 1 2 1 1 2 + 6 1 1 2 1 1 2 + 7 1 1 1 2 2 1 + 8 1 1 2 1 1 2 + 9 2 0 1 2 1 2 + 10 2 0 2 1 2 1 + 11 2 2 0 1 2 1 + 12 2 2 1 0 1 2 + 13 2 2 1 2 1 0 + 14 2 2 2 1 0 1 + WAVE-FUNCTION SYMMETRY LABEL: 7 + + + INTERNAL CONFIGURATIONS (REAL) + + NUMBER OF VALENCE STATES 48 + NUMBER OF DOUBLET COUPLED SINGLES 1268 + NUMBER OF TRIPLET COUPLED DOUBLES 957 + NUMBER OF SINGLET COUPLED DOUBLES 505 + + INTERNAL TRIPLET STATES PER SYMMETRY: 44 43 142 142 142 142 144 158 + INTERNAL SINGLET STATES PER SYMMETRY: 18 21 70 70 70 70 100 86 + + COEFFICIENTS FOR DIAG 40614 + TIME FOR DIAG 0 + + COEFFICIENTS FOR ABCI 12482 + MAXIMUM NUMBER OF ELEMENTS 3372 + TIME FOR ABCI 0 + + COEFFICIENTS FOR IJKL 104448 + TIME FOR IJKL 0 + + COEFFICIENTS FOR AIBJ 183865 + DIFFERENT TYPES 1692 1223 52590 19466 12727 16983 79112 + TIME FOR AIBJ 0 + + COEFFICIENTS FOR AIJK 547613 + TIME FOR AIJK 0 + + COEFFICIENTS FOR IJ 1894 + + COEFFICIENTS FOR AI 13256 + TIME FOR ONEEL 0 +--- Stop Module: guga at Fri Oct 7 14:47:30 2016 /rc=0 --- +*** +--- Start Module: mrci at Fri Oct 7 14:47:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MRCI with 512 MB of memory + at 14:47:30 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ************************************************************************************************************************ + * * + * Title: * + * O2 molecule * + * * + ************************************************************************************************************************ + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O 0.60326 0.00000 0.00000 + 2 O -0.60326 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 28.070175 + + + THIS IS AN S D C I CALCULATION + (But an ACPF correction will be computed) + USE THE DEFAULT ACPF G-VALUE GFAC= 0.166666666666667 + + A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES. + THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA: + + + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER 1 + + THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE + CALCULATION, WHERE THE SELECTION CRITERION + IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN + THE REFERENCE CI. + + MALMQVIST DIAGONALIZATION + + PRINT LEVEL 1 + WORKSPACE SIZE, REAL*8 WORDS 67108852 + MAXIMUM NR OF ORBITALS 10000 + MAX NR OF STORED CI/SGM ARR. 10 + MAX NR OF ITERATIONS 20 + ENERGY CONVERGENCE THRESHOLD 0.10D-07 + SPIN QUANTUM NUMBER 1.0 + CORRELATED ELECTRONS 12 + WAVE FUNCTION SYMMETRY LABEL 7 + POINT GROUP ORDER 8 + + SYMMETRY LABEL: 1 2 3 4 5 6 7 8 + INACTIVE ORBITALS 1 1 0 0 0 0 0 0 2 + ACTIVE ORBITALS 1 1 1 1 1 1 0 0 6 + ADDED VALENCE ORB 0 0 0 0 0 0 0 0 0 + VIRTUAL ORBITALS 16 16 8 8 8 8 4 4 72 + + SUM:CORREL ORBITALS 18 18 9 9 9 9 4 4 80 + + FROZEN ORBITALS 0 0 0 0 0 0 0 0 0 + DELETED ORBITALS 0 0 0 0 0 0 0 0 0 + + SUM:ORBITALS IN CI 18 18 9 9 9 9 4 4 80 + + PRE-FROZEN ORBITALS 1 1 0 0 0 0 0 0 2 + PRE-DELETED ORBITALS 0 0 0 0 0 0 0 0 0 + SUM: TOTAL BASIS 19 19 9 9 9 9 4 4 82 + + 14 REFERENCE STATES + Occupation of the reference states + Active orbital nr. 1 2 3 4 5 6 + Ref nr 1 0 2 1 2 1 2 + Ref nr 2 0 2 2 1 2 1 + Ref nr 3 1 1 1 2 2 1 + Ref nr 4 1 1 1 2 2 1 + Ref nr 5 1 1 2 1 1 2 + Ref nr 6 1 1 2 1 1 2 + Ref nr 7 1 1 1 2 2 1 + Ref nr 8 1 1 2 1 1 2 + Ref nr 9 2 0 1 2 1 2 + Ref nr 10 2 0 2 1 2 1 + Ref nr 11 2 2 0 1 2 1 + Ref nr 12 2 2 1 0 1 2 + Ref nr 13 2 2 1 2 1 0 + Ref nr 14 2 2 2 1 0 1 + + FIRST ORDER INTERACTING SPACE. + + LIST OF REFERENCE CONFIGURATIONS. + CONF NR: GUGA CASE NUMBERS OF ACTIVE ORBITALS: + 35 33031313 + 36 33033131 + 37 33111332 + 38 33112331 + 39 33113123 + 40 33113213 + 41 33121331 + 42 33123113 + 43 33301313 + 44 33303131 + 45 33330131 + 46 33331013 + 47 33331310 + 48 33333101 + + REAL CONFIGURATIONS: + + REFERENCE 14 + OTHER VALENCE 34 + DOUBLET COUPLED SINGLES 12128 + TRIPLET COUPLED DOUBLES 319648 + SINGLET COUPLED DOUBLES 177584 + TOTAL: 509408 + + + STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4 + + 0 0 0 0 4725 + 46128 259175 243931 50487 5622 + 581 96 419 2364 10407 + 21904 25503 9164 1153 100 + + ------------------------------------------------------------ + REFERENCE CI CALCULATION. + ------------------------------------------------------------ + ROOT SELECTION BY ENERGY ORDERING. + ONE SINGLE ROOT, NUMBER.....: 1 + + + LOWEST REFERENCE CI ROOTS: + ROOT 1 2 3 + ENERGY -149.76141867 -149.13874247 -148.73238871 + CSF NR 35 CASE 33031313 0.036180 -0.058981 -0.003874 + 36 33033131 -0.085350 0.052961 0.019015 + 37 33111332 -0.006917 0.065973 0.578084 + 38 33112331 -0.018702 -0.002180 0.402683 + 39 33113123 0.019938 -0.019936 -0.572348 + 40 33113213 0.000287 -0.062927 -0.410795 + 41 33121331 0.103788 0.209140 -0.007367 + 42 33123113 0.103788 0.209140 -0.007367 + 43 33301313 -0.157804 0.938754 -0.077857 + 44 33303131 0.971350 0.114880 0.014850 + 45 33330131 -0.017921 -0.015826 0.009420 + 46 33331013 0.000784 0.035814 -0.013864 + 47 33331310 -0.000784 -0.035814 0.013864 + 48 33333101 0.017921 0.015826 -0.009420 + + + ROOT NR 1 IS USED AS START VECTOR. + + ------------------------------------------------------------ + MR SDCI CALCULATION. + ------------------------------------------------------------ + + CONVERGENCE STATISTICS: + ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT + 1 1 -149.76141867 0.15D+01 1.000 1.2 1.2 + 2 2 -150.07992118 -.32D+00 0.31D+00 0.936 3.0 4.1 + 3 3 -150.09420325 -.14D-01 0.11D+00 0.932 2.4 6.5 + 4 4 -150.09614089 -.19D-02 0.40D-01 0.929 3.6 10.1 + 5 5 -150.09644017 -.30D-03 0.15D-01 0.927 4.9 15.0 + 6 6 -150.09649000 -.50D-04 0.72D-02 0.927 2.8 17.8 + 7 7 -150.09649961 -.96D-05 0.33D-02 0.926 3.5 21.3 + 8 8 -150.09650169 -.21D-05 0.13D-02 0.926 3.2 24.5 + 9 9 -150.09650199 -.30D-06 0.54D-03 0.926 2.3 26.8 + 10 10 -150.09650204 -.54D-07 0.21D-03 0.926 2.7 29.5 + 11 11 -150.09650205 -.81D-08 0.85D-04 0.926 2.4 31.9 + CONVERGENCE IN ENERGY. + ********************************************************************** + FINAL RESULTS FOR STATE NR 1 + CORRESPONDING ROOT OF REFERENCE CI IS NR: 1 + REFERENCE CI ENERGY: -149.76141867 + EXTRA-REFERENCE WEIGHT: 0.07222039 + CI CORRELATION ENERGY: -0.33508338 + CI ENERGY: -150.09650205 + DAVIDSON CORRECTION: -0.02608362 + CORRECTED ENERGY: -150.12258567 + ACPF CORRECTION: -0.02145796 + CORRECTED ENERGY: -150.11796001 + + CI-COEFFICIENTS LARGER THAN 0.050 + NOTE: THE FOLLOWING ORBITALS WERE FROZEN + ALREADY AT THE INTEGRAL TRANSFORMATION STEP + AND DO NOT EXPLICITLY APPEAR: + SYMMETRY: 1 2 3 4 5 6 7 8 + PRE-FROZEN: 1 1 0 0 0 0 0 0 + ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN) + (FROZEN, NOT SHOWN) + VIRTUAL + ADDED VALENCE + INACTIVE + ACTIVE + + ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY. + + + CONFIGURATION 35 COEFFICIENT 0.023043 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 0 2 1 2 1 2 + SPIN-COUPLING 3 3 0 3 1 3 1 3 + + + CONFIGURATION 36 COEFFICIENT -0.074403 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 0 2 2 1 2 1 + SPIN-COUPLING 3 3 0 3 3 1 3 1 + + + CONFIGURATION 37 COEFFICIENT -0.002801 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 1 1 1 2 2 1 + SPIN-COUPLING 3 3 1 1 1 3 3 2 + + + CONFIGURATION 38 COEFFICIENT -0.017586 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 1 1 1 2 2 1 + SPIN-COUPLING 3 3 1 1 2 3 3 1 + + + CONFIGURATION 39 COEFFICIENT 0.017514 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 1 1 2 1 1 2 + SPIN-COUPLING 3 3 1 1 3 1 2 3 + + + CONFIGURATION 40 COEFFICIENT -0.003221 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 1 1 2 1 1 2 + SPIN-COUPLING 3 3 1 1 3 2 1 3 + + + CONFIGURATION 41 COEFFICIENT 0.091399 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 1 1 1 2 2 1 + SPIN-COUPLING 3 3 1 2 1 3 3 1 + + + CONFIGURATION 42 COEFFICIENT 0.091400 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 1 1 2 1 1 2 + SPIN-COUPLING 3 3 1 2 3 1 1 3 + + + CONFIGURATION 43 COEFFICIENT -0.120710 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 2 0 1 2 1 2 + SPIN-COUPLING 3 3 3 0 1 3 1 3 + + + CONFIGURATION 44 COEFFICIENT 0.942956 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 2 0 2 1 2 1 + SPIN-COUPLING 3 3 3 0 3 1 3 1 + + + CONFIGURATION 45 COEFFICIENT -0.017792 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 2 2 0 1 2 1 + SPIN-COUPLING 3 3 3 3 0 1 3 1 + + + CONFIGURATION 46 COEFFICIENT -0.000067 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 2 2 1 0 1 2 + SPIN-COUPLING 3 3 3 3 1 0 1 3 + + + CONFIGURATION 47 COEFFICIENT 0.000067 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 2 2 1 2 1 0 + SPIN-COUPLING 3 3 3 3 1 3 1 0 + + + CONFIGURATION 48 COEFFICIENT 0.017793 REFERENCE + SYMMETRY 1 2 1 2 3 4 5 6 + ORBITALS 2 2 3 3 1 1 1 1 + OCCUPATION 2 2 2 2 2 1 0 1 + SPIN-COUPLING 3 3 3 3 3 1 0 1 + ********************************************************************** + + NATURAL ORBITALS OF STATE NR. 1 + FULL SET OF ORBITALS ARE SAVED ON FILE + CIORB01 + + + NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY, + THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING + THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER + THAN THRORB = 0.0000100 + + SYMMETRY LABEL 1 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.98619 1.94661 0.01009 0.00535 0.00517 0.00230 0.00055 0.00043 0.00030 + + 1 O 1s 1.0000 -0.0160 -0.0332 0.0203 -0.0319 0.0000 -0.1420 -0.0671 0.0000 -0.1749 + 2 O 2s 0.0008 0.9115 -0.1534 0.1172 -0.1182 0.0000 -0.5136 -0.2624 0.0000 -0.7171 + 3 O 3s -0.0003 -0.0120 -0.1022 -0.8285 0.0907 0.0000 0.3162 0.2375 0.0000 0.0584 + 4 O 4s -0.0002 0.0020 0.0060 0.3210 -0.0561 0.0000 -0.2001 0.6510 0.0000 0.4322 + 5 O 5s -0.0001 0.0031 0.0165 0.0090 0.0050 0.0000 0.0216 -0.5815 0.0000 -0.3518 + 6 O 6s 0.0000 -0.0010 0.0007 -0.0001 0.0130 0.0000 0.0045 -0.0408 0.0000 -0.0026 + 7 O 2px -0.0024 0.0617 -0.8825 0.0296 -0.2508 0.0000 -0.0300 -0.1410 0.0000 -0.6182 + 8 O 3px 0.0017 0.0393 0.1336 -0.3306 -0.4571 0.0000 -0.8061 -0.0710 0.0000 -0.8695 + 9 O 4px -0.0007 -0.0107 0.0019 0.1621 0.2376 0.0000 0.5480 0.3582 0.0000 -0.2953 + 10 O 5px 0.0005 -0.0107 -0.0116 0.0040 0.0412 0.0000 -0.0049 -0.2716 0.0000 0.7985 + 11 O 6px -0.0007 -0.0026 -0.0052 -0.0022 -0.0021 0.0000 -0.0443 0.0324 0.0000 -0.0044 + 12 O 3d0 0.0001 -0.0054 -0.0191 0.0225 0.3410 -0.8025 -0.3376 -0.0985 0.0869 -0.2981 + 13 O 4d0 0.0003 0.0069 0.0126 0.0038 -0.1150 0.0647 0.0265 -0.1015 -0.6701 -0.1049 + 14 O 5d0 0.0001 0.0003 0.0004 -0.0002 0.0001 0.0357 -0.0007 0.0236 0.4474 -0.1297 + 15 O 6d0 0.0000 -0.0011 -0.0019 -0.0017 0.0154 0.0084 0.0110 0.0173 0.0550 0.0223 + 16 O 3d2+ -0.0001 0.0094 0.0331 -0.0389 -0.5906 -0.4633 0.5847 0.1706 0.0502 0.5163 + 17 O 4d2+ -0.0006 -0.0119 -0.0219 -0.0066 0.1991 0.0374 -0.0458 0.1759 -0.3869 0.1817 + 18 O 5d2+ -0.0001 -0.0005 -0.0007 0.0004 -0.0001 0.0206 0.0012 -0.0409 0.2583 0.2247 + 19 O 6d2+ 0.0000 0.0019 0.0033 0.0029 -0.0266 0.0048 -0.0190 -0.0299 0.0318 -0.0386 + + ORBITAL 11 12 13 14 15 + OCC.NO. 0.00025 0.00005 0.00004 0.00004 0.00003 + + 1 O 1s 0.4251 0.0628 0.0056 0.0000 -0.3629 + 2 O 2s 1.3163 0.3435 -0.1466 0.0000 -1.7456 + 3 O 3s -0.4575 0.1390 -0.0466 0.0000 -0.0779 + 4 O 4s -0.1942 0.0998 0.2234 0.0000 0.9769 + 5 O 5s 0.2005 0.3793 0.1451 0.0000 0.4045 + 6 O 6s 0.0328 -0.4611 -0.2993 0.0000 -0.5022 + 7 O 2px 0.5236 0.3285 -0.1990 0.0000 -1.6095 + 8 O 3px 0.9825 0.5081 -0.3793 0.0000 -2.0144 + 9 O 4px -0.2545 0.2374 -0.1746 0.0000 -0.2411 + 10 O 5px -0.6491 0.1325 0.0830 0.0000 0.3740 + 11 O 6px -0.0471 -0.6625 0.2196 0.0000 1.0843 + 12 O 3d0 0.5927 0.1041 -0.0001 0.0174 -0.5421 + 13 O 4d0 0.6815 0.1517 -0.0308 -0.2466 -0.7689 + 14 O 5d0 -0.3105 0.0044 0.2357 -0.5807 -0.3474 + 15 O 6d0 -0.1495 0.0472 -0.3245 0.5132 0.1257 + 16 O 3d2+ -1.0266 -0.1803 0.0002 0.0101 0.9389 + 17 O 4d2+ -1.1803 -0.2627 0.0534 -0.1424 1.3318 + 18 O 5d2+ 0.5378 -0.0077 -0.4083 -0.3352 0.6017 + 19 O 6d2+ 0.2590 -0.0818 0.5621 0.2962 -0.2177 + + SYMMETRY LABEL 2 + + ORBITAL 1 2 3 4 5 6 7 8 9 10 + OCC.NO. 2.00000 1.97704 0.04859 0.00704 0.00352 0.00249 0.00038 0.00032 0.00026 0.00019 + + 1 O 1s 1.0002 0.0073 -0.0174 0.0173 0.0000 0.0244 -0.2544 0.0373 0.0000 0.5538 + 2 O 2s 0.0008 0.9932 -0.4199 0.1139 0.0000 0.0568 -1.5227 0.3360 0.0000 2.7841 + 3 O 3s -0.0010 -0.0448 0.2166 0.7330 0.0000 -0.4294 0.0256 -0.2050 0.0000 -0.6546 + 4 O 4s -0.0009 -0.0279 0.0245 -0.5132 0.0000 0.0847 0.8256 -0.5931 0.0000 -1.7467 + 5 O 5s -0.0001 0.0006 -0.0191 0.0107 0.0000 -0.0280 0.2518 0.6682 0.0000 0.5298 + 6 O 6s 0.0001 0.0019 -0.0061 0.0110 0.0000 0.0047 -0.0885 0.0137 0.0000 0.1664 + 7 O 2px -0.0017 0.2684 1.0581 -0.0904 0.0000 -0.1748 1.8471 -0.6026 0.0000 -3.1433 + 8 O 3px 0.0006 0.0005 -0.3735 0.3950 0.0000 0.4051 0.2488 -0.2582 0.0000 -0.1792 + 9 O 4px 0.0002 0.0060 0.0470 -0.1671 0.0000 -0.1979 -1.4299 0.1850 0.0000 1.8735 + 10 O 5px 0.0008 -0.0036 0.0313 0.0241 0.0000 0.0495 0.5329 0.1457 0.0000 -0.7297 + 11 O 6px -0.0007 -0.0001 0.0035 0.0102 0.0000 -0.0021 0.1000 -0.1385 0.0000 -0.1015 + 12 O 3d0 -0.0002 0.0097 -0.0473 -0.0146 -0.9277 -0.5190 0.4800 -0.2044 0.2788 -0.9154 + 13 O 4d0 -0.0001 0.0035 -0.0108 0.0216 0.1069 0.0718 -0.2172 0.2119 0.7837 -0.3148 + 14 O 5d0 0.0001 0.0006 0.0006 -0.0032 0.0124 0.0152 0.0512 -0.1060 -0.5694 0.4216 + 15 O 6d0 0.0001 -0.0005 0.0023 -0.0016 0.0055 -0.0012 0.0049 -0.0056 -0.0371 0.0348 + 16 O 3d2+ 0.0003 -0.0169 0.0820 0.0253 -0.5356 0.8989 -0.8313 0.3541 0.1610 1.5856 + 17 O 4d2+ 0.0002 -0.0061 0.0187 -0.0373 0.0617 -0.1243 0.3761 -0.3670 0.4525 0.5452 + 18 O 5d2+ -0.0002 -0.0010 -0.0011 0.0055 0.0071 -0.0264 -0.0887 0.1836 -0.3287 -0.7303 + 19 O 6d2+ -0.0002 0.0009 -0.0039 0.0028 0.0032 0.0021 -0.0085 0.0097 -0.0214 -0.0603 + + ORBITAL 11 12 13 14 + OCC.NO. 0.00005 0.00003 0.00003 0.00002 + + 1 O 1s 1.1987 -0.4981 0.0000 -0.2227 + 2 O 2s 6.3038 -3.3297 -0.0001 -0.4466 + 3 O 3s 0.2585 -2.0838 0.0000 1.8048 + 4 O 4s -2.9641 0.3557 0.0000 1.5472 + 5 O 5s -0.4458 0.4532 0.0000 0.1354 + 6 O 6s 0.2935 -0.7011 0.0000 -0.5911 + 7 O 2px -5.9832 2.0602 0.0000 1.1470 + 8 O 3px -1.4758 1.3596 0.0000 -0.3518 + 9 O 4px 3.3002 -0.3202 0.0000 -1.0959 + 10 O 5px 0.3924 0.0543 0.0000 -0.0466 + 11 O 6px -0.9857 -0.3197 0.0000 0.5022 + 12 O 3d0 -1.2079 0.3445 -0.2354 0.3363 + 13 O 4d0 -0.3028 0.0260 -0.5900 0.3506 + 14 O 5d0 0.5682 -0.1830 -0.5140 0.0934 + 15 O 6d0 -0.0221 0.1170 0.6384 -0.3519 + 16 O 3d2+ 2.0921 -0.5968 -0.1359 -0.5825 + 17 O 4d2+ 0.5244 -0.0450 -0.3407 -0.6073 + 18 O 5d2+ -0.9842 0.3171 -0.2967 -0.1617 + 19 O 6d2+ 0.0383 -0.2027 0.3686 0.6095 + + SYMMETRY LABEL 3 + + ORBITAL 1 2 3 4 5 6 7 8 + OCC.NO. 1.94661 0.01268 0.00522 0.00069 0.00031 0.00008 0.00004 0.00001 + + 1 O 2py 0.8931 -0.2383 -0.1581 0.1232 -0.2124 -0.0386 -0.1954 0.0660 + 2 O 3py -0.0527 0.7581 -0.2726 -0.0996 -0.1218 0.0004 -0.1951 0.0291 + 3 O 4py -0.0197 -0.3258 0.1381 -0.7181 -0.0074 0.3066 -0.0577 -0.2819 + 4 O 5py -0.0022 -0.0290 0.0137 0.5935 0.1448 0.5655 -0.0143 -0.4580 + 5 O 6py 0.0016 0.0070 0.0045 0.0301 -0.0619 -0.7047 0.0393 -0.6026 + 6 O 3d2- -0.0517 -0.2769 -0.8378 0.1416 0.0021 -0.1573 -0.2037 0.1295 + 7 O 4d2- 0.0007 -0.0343 0.1454 0.2454 -0.7829 -0.1436 -0.4855 0.3706 + 8 O 5d2- 0.0054 0.0315 0.0285 -0.0615 0.5866 -0.1789 -0.6170 0.2994 + 9 O 6d2- -0.0003 0.0099 -0.0186 -0.0456 0.0630 -0.0055 0.6282 0.1773 + + SYMMETRY LABEL 4 + + ORBITAL 1 2 3 4 5 6 7 8 + OCC.NO. 1.02176 0.00666 0.00178 0.00049 0.00016 0.00007 0.00002 0.00001 + + 1 O 2py 1.1502 0.3797 0.6347 0.1237 -1.6507 -0.1015 2.3696 -2.5404 + 2 O 3py 0.0140 1.1754 0.5357 0.6309 -1.1987 0.3647 2.4153 -2.8607 + 3 O 4py -0.0249 -0.4584 -0.2671 0.7826 0.5297 0.6226 -0.3316 0.6295 + 4 O 5py -0.0107 -0.0295 -0.0415 -0.7158 0.3943 0.4636 -0.6567 1.4081 + 5 O 6py -0.0040 -0.0073 0.0079 -0.0264 0.0320 -0.7950 -0.6559 1.3016 + 6 O 3d2- 0.0093 0.1698 -1.3014 0.2115 1.3707 0.2531 -1.1970 0.9342 + 7 O 4d2- 0.0018 -0.0270 0.2057 0.1455 1.2459 0.2050 -1.6838 1.9761 + 8 O 5d2- 0.0026 -0.0082 -0.0005 -0.1155 -0.9549 0.1031 -0.5063 0.9347 + 9 O 6d2- 0.0011 0.0033 0.0090 -0.0332 -0.1170 -0.1330 0.8828 0.6022 + + SYMMETRY LABEL 5 + + ORBITAL 1 2 3 4 5 6 7 8 + OCC.NO. 1.94661 0.01268 0.00522 0.00069 0.00031 0.00008 0.00004 0.00001 + + 1 O 2pz 0.8931 -0.2383 -0.1581 0.1232 -0.2124 -0.0386 -0.1954 0.0663 + 2 O 3pz -0.0527 0.7581 -0.2726 -0.0996 -0.1218 0.0004 -0.1951 0.0296 + 3 O 4pz -0.0197 -0.3258 0.1381 -0.7181 -0.0074 0.3066 -0.0577 -0.2818 + 4 O 5pz -0.0022 -0.0290 0.0137 0.5935 0.1448 0.5655 -0.0143 -0.4579 + 5 O 6pz 0.0016 0.0070 0.0045 0.0301 -0.0619 -0.7047 0.0394 -0.6025 + 6 O 3d1+ -0.0517 -0.2769 -0.8378 0.1416 0.0021 -0.1574 -0.2037 0.1300 + 7 O 4d1+ 0.0007 -0.0343 0.1454 0.2454 -0.7829 -0.1437 -0.4855 0.3716 + 8 O 5d1+ 0.0054 0.0315 0.0285 -0.0616 0.5866 -0.1790 -0.6169 0.3001 + 9 O 6d1+ -0.0003 0.0099 -0.0186 -0.0456 0.0630 -0.0055 0.6282 0.1786 + + SYMMETRY LABEL 6 + + ORBITAL 1 2 3 4 5 6 7 8 + OCC.NO. 1.02176 0.00666 0.00178 0.00049 0.00016 0.00007 0.00002 0.00001 + + 1 O 2pz 1.1502 0.3797 0.6347 0.1237 -1.6507 -0.1015 2.3697 -2.5403 + 2 O 3pz 0.0140 1.1754 0.5358 0.6309 -1.1987 0.3646 2.4153 -2.8606 + 3 O 4pz -0.0249 -0.4584 -0.2671 0.7826 0.5297 0.6226 -0.3316 0.6295 + 4 O 5pz -0.0107 -0.0295 -0.0415 -0.7158 0.3943 0.4636 -0.6567 1.4081 + 5 O 6pz -0.0040 -0.0073 0.0079 -0.0264 0.0320 -0.7949 -0.6560 1.3016 + 6 O 3d1+ 0.0093 0.1698 -1.3014 0.2115 1.3707 0.2531 -1.1970 0.9342 + 7 O 4d1+ 0.0018 -0.0270 0.2057 0.1455 1.2459 0.2050 -1.6838 1.9760 + 8 O 5d1+ 0.0026 -0.0082 -0.0005 -0.1155 -0.9549 0.1031 -0.5063 0.9347 + 9 O 6d1+ 0.0011 0.0033 0.0090 -0.0332 -0.1170 -0.1330 0.8828 0.6022 + + SYMMETRY LABEL 7 + + ORBITAL 1 2 3 + OCC.NO. 0.00513 0.00042 0.00004 + + 1 O 3d1- 0.9268 0.0990 0.0199 + 2 O 4d1- -0.0761 -0.7731 -0.2838 + 3 O 5d1- -0.0410 0.5177 -0.6672 + 4 O 6d1- -0.0096 0.0637 0.5983 + + SYMMETRY LABEL 8 + + ORBITAL 1 2 3 + OCC.NO. 0.00348 0.00026 0.00003 + + 1 O 3d1- 1.0702 -0.3225 -0.2710 + 2 O 4d1- -0.1264 -0.8998 -0.6758 + 3 O 5d1- -0.0137 0.6616 -0.5836 + 4 O 6d1- -0.0061 0.0413 0.7438 + ********************************************************************** + + MULLIKEN CHARGES FOR STATE NR 1 + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O + 1s 2.0003 + 2s 1.8290 + 2px 1.0603 + 2pz 1.4757 + 2py 1.4757 + 3s 0.0379 + 3px 0.0359 + 3pz -0.0038 + 3py -0.0038 + 4s 0.0015 + 3d2+ 0.0151 + 3d1+ 0.0224 + 3d0 0.0079 + 3d1- 0.0042 + 3d2- 0.0224 + 4px 0.0013 + 4pz 0.0032 + 4py 0.0032 + 5s 0.0012 + 4d2+ 0.0043 + 4d1+ 0.0005 + 4d0 0.0016 + 4d1- 0.0003 + 4d2- 0.0005 + 5px 0.0011 + 5pz 0.0001 + 5py 0.0001 + 6s 0.0002 + 5d2+ 0.0003 + 5d1+ 0.0003 + 5d0 0.0002 + 5d1- 0.0001 + 5d2- 0.0003 + 6px 0.0008 + 6pz 0.0000 + 6py 0.0000 + 6d2+ -0.0002 + 6d1+ 0.0000 + 6d0 0.0000 + 6d1- 0.0000 + 6d2- 0.0000 + Total 8.0000 + + N-E 0.0000 + + Total electronic charge= 16.000000 + + Total charge= 0.000000 + ********************************************************************** + + SUMMARY OF ENERGIES: + ROOT: 1 + TOTAL ENERGY: -150.09650205 + DAVIDSON CORRECTION: -0.02608362 + ACPF CORRECTION: -0.02145796 + + + Energies, machine-readable format: + CI State 1 Total energy: -150.09650205 QDav: -0.02608362 QACPF: -0.02145796 + + + EXPECTATION VALUES OF VARIOUS OPERATORS: + (Note: Electronic multipoles include a negative sign.) + + PROPERTY :MLTPL 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -16.00000000 + NUCLEAR: 16.00000000 + TOTAL: 0.00000000 + + PROPERTY :MLTPLS 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -15.44332212 + NUCLEAR: 16.00000000 + TOTAL: 0.55667788 + + PROPERTY :MLTPL 2 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -28.55298832 + NUCLEAR: 20.79360000 + TOTAL: -7.75938832 + + PROPERTY :MLTPL 2 COMPONENT: 4 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -7.48906302 + NUCLEAR: 0.00000000 + TOTAL: -7.48906302 + + PROPERTY :MLTPL 2 COMPONENT: 6 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -7.48905666 + NUCLEAR: 0.00000000 + TOTAL: -7.48905666 + + PROPERTY :KINETIC COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: 150.12061079 + NUCLEAR: 0.00000000 + TOTAL: 150.12061079 + + PROPERTY :ATTRACT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -411.66968992 + NUCLEAR: 28.07017544 + TOTAL: -383.59951448 + + PROPERTY :ATTRACTS COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -411.66968992 + NUCLEAR: 28.07017544 + TOTAL: -383.59951448 + + PROPERTY :ONEHAM COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -261.54907913 + NUCLEAR: 28.07017544 + TOTAL: -233.47890369 + + PROPERTY :ONEHAM 0 COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -261.54907913 + NUCLEAR: 28.07017544 + TOTAL: -233.47890369 + + PROPERTY :FCKINT COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -92.08621244 + NUCLEAR: 0.00000000 + TOTAL: -92.08621244 + + PROPERTY :FOCK OP COMPONENT: 1 + GAUGE ORIGIN: 0.00000000 0.00000000 0.00000000 + ROOT: 1 + ELECTRONIC: -161.06963242 + NUCLEAR: 0.00000000 + TOTAL: -161.06963242 + +--- Stop Module: mrci at Fri Oct 7 14:47:49 2016 /rc=0 --- +--- Module mrci spent 19 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:47:49 2016 /rc=0 --- +--- Module auto spent 28 seconds diff --git a/test/examples/test904.input.out b/test/examples/test904.input.out new file mode 100644 index 0000000000000000000000000000000000000000..2f7bcb5ed458864572f814d801d813ecb0fa16fe --- /dev/null +++ b/test/examples/test904.input.out @@ -0,0 +1,793 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test904 + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test904.25091 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 15:38:39 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Pkthre + 1.0D-11 + Basis set + O.ANO-S...3s2p1d. + O1 .00000000 -4.00000000 .00000000 + O2 .00000000 4.00000000 .00000000 + End of basis + Basis set + H.ANO-S...2s1p. + H1A 1.43354233 -4.00000000 .95295406 + H1B -1.43354233 -4.00000000 .95295406 + H2A 1.43354233 4.00000000 .95295406 + H2B -1.43354233 4.00000000 .95295406 + End of basis + NOGUess + >>COPY $MOLCAS/Test/input/test904.InpOrb INPORB + >>export MOLCAS_NOCHECK=RASSCF_ITER,MLTPL + &RASSCF &END + Title + A couple of water molecules + Lumorb + Nactel + 12 0 0 + Spin + 1 + Inactive + 4 + Ras2 + 12 + CIOnly + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 15:38:39 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 15:38:39 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O1 0.000000 -4.000000 0.000000 0.000000 -2.116709 0.000000 + 2 O2 0.000000 4.000000 0.000000 0.000000 2.116709 0.000000 + 3 H1A 1.433542 -4.000000 0.952954 0.758598 -2.116709 0.504282 + 4 H1B -1.433542 -4.000000 0.952954 -0.758598 -2.116709 0.504282 + 5 H2A 1.433542 4.000000 0.952954 0.758598 2.116709 0.504282 + 6 H2B -1.433542 4.000000 0.952954 -0.758598 2.116709 0.504282 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O1 2 O2 3 H1A 4 H1B 5 H2A 6 H2B + 1 O1 0.000000 + 2 O2 8.000000 0.000000 + 3 H1A 1.721385 8.183102 0.000000 + 4 H1B 1.721385 8.183102 2.867085 0.000000 + 5 H2A 8.183102 1.721385 8.000000 8.498245 0.000000 + 6 H2B 8.183102 1.721385 8.498245 8.000000 2.867085 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O1 2 O2 3 H1A 4 H1B 5 H2A 6 H2B + 1 O1 0.000000 + 2 O2 4.233418 0.000000 + 3 H1A 0.910918 4.330311 0.000000 + 4 H1B 0.910918 4.330311 1.517196 0.000000 + 5 H2A 4.330311 0.910918 4.233418 4.497078 0.000000 + 6 H2B 4.330311 0.910918 4.497078 4.233418 1.517196 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 H1A 1 O1 4 H1B 112.77 + 5 H2A 2 O2 6 H2B 112.77 + 1 O1 3 H1A 4 H1B 33.61 + 1 O1 4 H1B 3 H1A 33.61 + 2 O2 5 H2A 6 H2B 33.61 + 2 O2 6 H2B 5 H2A 33.61 + + + Nuclear Potential Energy 31.68309883 au + + + Basis set specifications : + Symmetry species a + Basis functions 48 + +--- Stop Module: seward at Fri Oct 7 15:38:40 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 15:38:41 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 15:38:41 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 15:38:39 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O1 0.00000 -2.11671 0.00000 + 2 O2 0.00000 2.11671 0.00000 + 3 H1A 0.75860 -2.11671 0.50428 + 4 H1B -0.75860 -2.11671 0.50428 + 5 H2A 0.75860 2.11671 0.50428 + 6 H2B -0.75860 2.11671 0.50428 + -------------------------------------------- + Nuclear repulsion energy = 31.683099 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 8 + Number of electrons in active shells 12 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 4 + Number of active orbitals 12 + Number of secondary orbitals 32 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 4 + Active orbitals 12 + RAS1 orbitals 0 + RAS2 orbitals 12 + RAS3 orbitals 0 + Secondary orbitals 32 + Deleted orbitals 0 + Number of basis functions 48 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 226512 + Number of determinants 427350 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + CI only, no orbital optimization will be done. + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 0 1 -152.17700803 0.00E+00 0.00E+00 16 24 1 0.47E-02* 0.00 0.00 SX NO 3.46 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -152.177008 + conf/sym 111111111111 Coeff Weight + 1 222222000000 0.98198 0.96429 + 67 2222ud00ud00 0.06418 0.00412 + 291 22ud22ud0000 0.06715 0.00451 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.999029 1.999015 1.982482 1.982460 1.982407 1.982440 0.018820 0.018782 0.016884 0.016850 + 0.000215 0.000617 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 8 + Number of electrons in active shells 12 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 4 + Number of active orbitals 12 + Number of secondary orbitals 32 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 4 + Active orbitals 12 + RAS1 orbitals 0 + RAS2 orbitals 12 + RAS3 orbitals 0 + Secondary orbitals 32 + Deleted orbitals 0 + Number of basis functions 48 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 226512 + Number of determinants 427350 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -152.17700803 + RASSCF energy for state 1 -152.17700803 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.000E+00 + Max non-diagonal density matrix element 0.000E+00 + Maximum BLB matrix element 0.473E-02 + (orbital pair 16, 24 in symmetry 1) + Norm of electronic gradient 0.769E-02 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -152.17700803 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9825 1.9825 1.9825 1.9825 + + 1 O1 1s -0.3982 0.9179 -0.0048 0.0081 0.0004 -0.0009 0.0359 -0.0332 -0.0011 0.0004 + 2 O1 2s -0.0010 0.0024 0.3855 -0.7420 0.0006 -0.0036 -0.0666 0.0753 0.0025 -0.0008 + 3 O1 3s -0.0002 0.0006 -0.0013 -0.0009 0.0010 -0.0032 0.0752 -0.0674 -0.0022 0.0009 + 4 O1 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0118 -0.4449 0.4412 + 5 O1 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0020 0.0774 -0.0818 + 6 O1 2py 0.0000 0.0000 0.0021 0.0008 0.6707 0.6827 0.0014 -0.0036 -0.0001 0.0000 + 7 O1 3py 0.0000 0.0000 0.0012 0.0028 0.0178 0.0270 -0.0016 -0.0047 -0.0001 0.0000 + 8 O1 2pz 0.0002 -0.0004 -0.2176 0.4158 0.0039 -0.0014 -0.4806 0.4710 0.0154 -0.0055 + 9 O1 3pz 0.0002 -0.0004 -0.0111 0.0224 0.0015 -0.0016 0.0290 -0.0256 -0.0008 0.0003 + 10 O1 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 + 11 O1 3d1- 0.0000 0.0000 0.0002 0.0000 0.0150 0.0155 0.0001 -0.0004 0.0000 0.0000 + 12 O1 3d0 0.0000 -0.0001 -0.0060 0.0116 0.0002 0.0001 -0.0133 0.0130 0.0004 -0.0002 + 13 O1 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0007 -0.0257 0.0253 + 14 O1 3d2+ -0.0001 0.0002 0.0009 -0.0020 0.0004 0.0000 -0.0080 0.0082 0.0003 -0.0001 + 15 O2 1s 0.9178 0.3982 -0.0085 -0.0039 0.0004 0.0009 0.0350 0.0341 0.0008 0.0005 + 16 O2 2s 0.0024 0.0011 0.7391 0.3910 0.0006 0.0036 -0.0645 -0.0771 -0.0019 -0.0010 + 17 O2 3s 0.0006 0.0003 -0.0005 0.0015 0.0010 0.0032 0.0733 0.0695 0.0016 0.0011 + 18 O2 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0134 0.4460 0.4400 + 19 O2 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0023 -0.0776 -0.0816 + 20 O2 2py 0.0000 0.0000 -0.0012 0.0018 -0.6707 0.6827 -0.0013 -0.0037 -0.0001 0.0000 + 21 O2 3py 0.0000 0.0000 0.0006 0.0030 -0.0178 0.0270 0.0018 -0.0046 -0.0001 0.0000 + 22 O2 2pz -0.0004 -0.0002 -0.4155 -0.2181 0.0038 0.0014 -0.4676 -0.4840 -0.0116 -0.0070 + 23 O2 3pz -0.0004 -0.0001 -0.0219 -0.0121 0.0015 0.0016 0.0283 0.0264 0.0006 0.0004 + 24 O2 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 + 25 O2 3d1- 0.0000 0.0000 -0.0001 0.0001 -0.0150 0.0155 -0.0001 -0.0004 0.0000 0.0000 + 26 O2 3d0 -0.0001 0.0000 -0.0116 -0.0061 0.0002 -0.0001 -0.0130 -0.0134 -0.0003 -0.0002 + 27 O2 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0008 0.0258 0.0253 + 28 O2 3d2+ 0.0002 0.0001 0.0019 0.0011 0.0004 0.0000 -0.0077 -0.0084 -0.0002 -0.0001 + 29 H1A 1s 0.0007 -0.0016 0.0108 -0.0163 -0.0023 0.0051 -0.2248 0.2112 -0.2602 0.2767 + 30 H1A 2s 0.0000 0.0000 -0.0025 0.0094 -0.0020 0.0032 0.0383 -0.0456 0.0475 -0.0399 + 31 H1A 2px -0.0003 0.0008 -0.0058 0.0100 0.0006 -0.0011 0.0364 -0.0338 0.0188 -0.0208 + 32 H1A 2py 0.0000 0.0000 0.0000 -0.0005 0.0323 0.0311 0.0002 0.0005 0.0003 0.0001 + 33 H1A 2pz -0.0002 0.0005 -0.0136 0.0246 0.0004 -0.0006 0.0023 -0.0013 0.0222 -0.0233 + 34 H1B 1s 0.0007 -0.0016 0.0108 -0.0163 -0.0023 0.0051 -0.2151 0.1971 0.2736 -0.2818 + 35 H1B 2s 0.0000 0.0000 -0.0025 0.0094 -0.0020 0.0032 0.0368 -0.0430 -0.0503 0.0407 + 36 H1B 2px 0.0003 -0.0008 0.0058 -0.0100 -0.0006 0.0011 -0.0356 0.0327 0.0210 -0.0217 + 37 H1B 2py 0.0000 0.0000 0.0000 -0.0005 0.0323 0.0311 0.0002 0.0005 -0.0003 -0.0001 + 38 H1B 2pz -0.0002 0.0005 -0.0136 0.0246 0.0004 -0.0006 0.0015 -0.0001 -0.0223 0.0233 + 39 H2A 1s -0.0015 -0.0007 0.0182 0.0072 -0.0023 -0.0051 -0.2169 -0.2181 0.2626 0.2753 + 40 H2A 2s 0.0000 0.0000 -0.0074 -0.0063 -0.0020 -0.0032 0.0366 0.0468 -0.0479 -0.0396 + 41 H2A 2px 0.0008 0.0003 -0.0105 -0.0049 0.0006 0.0011 0.0353 0.0348 -0.0191 -0.0207 + 42 H2A 2py 0.0000 0.0000 -0.0003 -0.0004 -0.0323 0.0311 -0.0002 0.0005 0.0003 -0.0001 + 43 H2A 2pz 0.0005 0.0002 -0.0252 -0.0125 0.0004 0.0006 0.0021 0.0014 -0.0223 -0.0232 + 44 H2B 1s -0.0016 -0.0007 0.0181 0.0072 -0.0023 -0.0051 -0.2118 -0.2020 -0.2726 -0.2818 + 45 H2B 2s 0.0000 0.0000 -0.0074 -0.0063 -0.0020 -0.0032 0.0360 0.0439 0.0501 0.0407 + 46 H2B 2px -0.0008 -0.0003 0.0105 0.0049 -0.0006 -0.0011 -0.0349 -0.0336 -0.0208 -0.0217 + 47 H2B 2py 0.0000 0.0000 -0.0003 -0.0004 -0.0323 0.0311 -0.0002 0.0005 -0.0003 0.0001 + 48 H2B 2pz 0.0005 0.0002 -0.0252 -0.0125 0.0004 0.0006 0.0016 0.0001 0.0223 0.0233 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0183 0.0183 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s -0.0902 0.0860 0.0000 0.0000 0.0943 0.1149 0.0000 -0.0193 0.0000 0.0000 + 2 O1 2s -0.6975 0.6724 -0.0001 0.0001 0.6650 0.7983 -0.0001 -0.1453 0.0000 0.0000 + 3 O1 3s 0.0098 -0.0282 0.0000 0.0000 0.3068 0.3630 0.0000 -0.0557 0.0000 0.0000 + 4 O1 2px -0.0001 0.0001 0.6719 -0.6702 0.0000 0.0000 -1.0073 0.0003 0.9957 -1.3746 + 5 O1 3px 0.0000 0.0000 -0.2499 0.2594 0.0000 0.0000 -1.2016 0.0004 1.2302 -1.6848 + 6 O1 2py 0.0021 0.0057 0.0000 0.0000 0.0312 -0.0325 0.0000 0.0101 0.0000 0.0000 + 7 O1 3py 0.0028 0.0129 0.0000 0.0000 -0.0151 0.0773 -0.0002 -0.6872 0.0000 0.0000 + 8 O1 2pz -0.4955 0.4845 0.0000 0.0000 0.1305 0.1855 0.0000 -0.0619 0.0000 0.0000 + 9 O1 3pz 0.2300 -0.2518 0.0000 0.0000 0.3047 0.3952 -0.0001 -0.1281 0.0000 0.0000 + 10 O1 3d2- 0.0000 0.0000 -0.0003 0.0002 0.0000 0.0000 0.0008 0.0000 0.0013 0.0009 + 11 O1 3d1- 0.0000 0.0000 0.0000 0.0000 0.0005 0.0003 0.0000 -0.0033 0.0000 0.0000 + 12 O1 3d0 -0.0426 0.0416 0.0000 0.0000 0.0005 -0.0005 0.0000 0.0010 0.0000 0.0000 + 13 O1 3d1+ 0.0000 0.0000 0.1067 -0.1065 0.0000 0.0000 -0.1018 0.0000 0.0096 -0.0509 + 14 O1 3d2+ -0.0379 0.0364 0.0000 0.0000 0.0315 0.0341 0.0000 0.0035 0.0000 0.0000 + 15 O2 1s -0.0910 -0.0851 0.0000 0.0000 0.0943 -0.1149 0.0000 -0.0193 0.0000 0.0000 + 16 O2 2s -0.7042 -0.6654 -0.0001 -0.0001 0.6651 -0.7983 -0.0001 -0.1453 0.0000 0.0001 + 17 O2 3s 0.0101 0.0281 0.0000 0.0000 0.3068 -0.3629 0.0000 -0.0557 0.0000 0.0000 + 18 O2 2px -0.0001 -0.0001 0.6767 0.6654 0.0000 0.0000 -1.0072 0.0004 0.9957 1.3745 + 19 O2 3px 0.0000 0.0000 -0.2518 -0.2576 0.0000 0.0000 -1.2016 0.0005 1.2302 1.6848 + 20 O2 2py -0.0021 0.0057 0.0000 0.0000 -0.0312 -0.0325 0.0000 -0.0101 0.0000 0.0000 + 21 O2 3py -0.0027 0.0129 0.0000 0.0000 0.0151 0.0773 0.0002 0.6872 0.0000 0.0000 + 22 O2 2pz -0.5003 -0.4795 -0.0001 -0.0001 0.1305 -0.1855 -0.0001 -0.0619 0.0000 0.0000 + 23 O2 3pz 0.2325 0.2496 0.0000 0.0000 0.3047 -0.3952 -0.0001 -0.1281 0.0000 0.0001 + 24 O2 3d2- 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 -0.0008 0.0000 -0.0013 0.0009 + 25 O2 3d1- 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0003 0.0000 0.0033 0.0000 0.0000 + 26 O2 3d0 -0.0430 -0.0412 0.0000 0.0000 0.0005 0.0005 0.0000 0.0010 0.0000 0.0000 + 27 O2 3d1+ 0.0000 0.0000 0.1074 0.1058 0.0000 0.0000 -0.1018 0.0000 0.0096 0.0509 + 28 O2 3d2+ -0.0382 -0.0360 0.0000 0.0000 0.0315 -0.0341 0.0000 0.0035 0.0000 0.0000 + 29 H1A 1s 0.5555 -0.5303 -0.5686 0.5609 -0.4116 -0.5540 2.0968 0.1259 -1.3864 2.2650 + 30 H1A 2s -0.1030 0.1226 0.1718 -0.1802 -0.3522 -0.4369 1.5766 0.0364 -0.4280 1.1429 + 31 H1A 2px -0.0988 0.0938 0.0442 -0.0449 0.0841 0.0968 -0.1863 -0.0059 0.0977 -0.1760 + 32 H1A 2py -0.0008 -0.0018 0.0006 0.0002 0.0020 -0.0117 0.0082 0.0658 0.0067 0.0009 + 33 H1A 2pz 0.0245 -0.0253 0.0273 -0.0266 0.0423 0.0471 -0.1611 -0.0017 0.0446 -0.1061 + 34 H1B 1s 0.5554 -0.5302 0.5687 -0.5610 -0.4115 -0.5539 -2.0967 0.1273 1.3864 -2.2650 + 35 H1B 2s -0.1030 0.1226 -0.1719 0.1803 -0.3521 -0.4368 -1.5766 0.0373 0.4279 -1.1430 + 36 H1B 2px 0.0988 -0.0938 0.0443 -0.0449 -0.0841 -0.0968 -0.1863 0.0061 0.0977 -0.1759 + 37 H1B 2py -0.0008 -0.0018 -0.0006 -0.0002 0.0020 -0.0117 -0.0082 0.0659 -0.0067 -0.0009 + 38 H1B 2pz 0.0245 -0.0253 -0.0273 0.0266 0.0423 0.0471 0.1611 -0.0018 -0.0446 0.1061 + 39 H2A 1s 0.5608 0.5247 -0.5725 -0.5568 -0.4116 0.5540 2.0967 0.1258 -1.3865 -2.2650 + 40 H2A 2s -0.1042 -0.1216 0.1731 0.1790 -0.3522 0.4369 1.5765 0.0362 -0.4280 -1.1429 + 41 H2A 2px -0.0997 -0.0928 0.0446 0.0446 0.0841 -0.0968 -0.1863 -0.0059 0.0977 0.1759 + 42 H2A 2py 0.0008 -0.0018 -0.0006 0.0002 -0.0020 -0.0117 -0.0082 -0.0658 -0.0067 0.0009 + 43 H2A 2pz 0.0248 0.0251 0.0274 0.0264 0.0423 -0.0471 -0.1611 -0.0017 0.0446 0.1061 + 44 H2B 1s 0.5607 0.5245 0.5727 0.5570 -0.4115 0.5539 -2.0966 0.1274 1.3865 2.2649 + 45 H2B 2s -0.1042 -0.1215 -0.1731 -0.1791 -0.3522 0.4368 -1.5766 0.0374 0.4280 1.1430 + 46 H2B 2px 0.0997 0.0928 0.0446 0.0446 -0.0841 0.0968 -0.1863 0.0061 0.0977 0.1760 + 47 H2B 2py 0.0008 -0.0018 0.0006 -0.0002 -0.0020 -0.0117 0.0082 -0.0659 0.0067 -0.0009 + 48 H2B 2pz 0.0248 0.0251 -0.0275 -0.0264 0.0423 -0.0471 0.1611 -0.0018 -0.0446 -0.1061 + + + Orbital 21 22 23 24 25 26 27 28 29 30 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s 0.0462 -0.0437 0.0000 0.0060 -0.0006 -0.0015 0.0000 0.0000 0.0027 -0.0013 + 2 O1 2s 0.4377 -0.4078 -0.0002 -0.0227 -0.0562 -0.0543 0.0000 0.0000 0.0221 -0.0161 + 3 O1 3s 0.0416 -0.0526 -0.0001 0.0787 -0.2420 -0.2621 0.0000 0.0000 0.0199 -0.0241 + 4 O1 2px 0.0000 -0.0002 0.5991 0.0002 0.0000 0.0000 -0.0158 0.0357 0.0000 0.0000 + 5 O1 3px 0.0000 -0.0003 0.7190 0.0002 0.0000 0.0000 -0.0213 0.0508 0.0000 0.0000 + 6 O1 2py -0.0151 0.0077 0.0000 -0.0513 -0.0181 0.0182 0.0000 0.0000 0.5272 0.5572 + 7 O1 3py -0.1106 0.3852 0.0003 -0.7415 -0.0096 0.0464 0.0000 0.0000 0.2982 0.4160 + 8 O1 2pz 0.2903 -0.2586 -0.0001 -0.0866 0.3342 0.3538 0.0000 0.0000 0.0314 -0.0187 + 9 O1 3pz 0.6382 -0.5882 -0.0002 -0.2100 0.3153 0.3607 0.0000 0.0000 0.0380 -0.0379 + 10 O1 3d2- 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 -0.1418 -0.1469 0.0000 0.0000 + 11 O1 3d1- 0.0015 0.0030 0.0000 0.0012 0.0039 -0.0045 0.0000 0.0000 -0.2034 -0.2202 + 12 O1 3d0 0.0105 -0.0076 0.0000 -0.0143 -0.0971 -0.1001 0.0000 0.0000 -0.0138 0.0160 + 13 O1 3d1+ 0.0000 0.0000 0.1005 0.0000 0.0000 0.0000 -0.0060 0.0091 0.0000 0.0000 + 14 O1 3d2+ -0.0350 0.0360 0.0000 0.0308 0.0608 0.0543 0.0000 0.0000 -0.0095 0.0077 + 15 O2 1s 0.0462 0.0437 0.0000 -0.0060 -0.0006 0.0015 0.0000 0.0000 0.0027 0.0013 + 16 O2 2s 0.4376 0.4079 0.0003 0.0227 -0.0562 0.0543 0.0000 0.0000 0.0221 0.0161 + 17 O2 3s 0.0416 0.0526 0.0001 -0.0787 -0.2420 0.2621 0.0000 0.0000 0.0199 0.0241 + 18 O2 2px -0.0001 0.0002 -0.5991 -0.0002 0.0000 0.0000 -0.0158 -0.0357 0.0000 0.0000 + 19 O2 3px -0.0002 0.0002 -0.7191 -0.0002 0.0000 0.0000 -0.0213 -0.0508 0.0000 0.0000 + 20 O2 2py 0.0151 0.0077 0.0000 -0.0513 0.0181 0.0182 0.0000 0.0000 -0.5272 0.5572 + 21 O2 3py 0.1105 0.3852 0.0003 -0.7415 0.0096 0.0464 0.0000 0.0000 -0.2982 0.4160 + 22 O2 2pz 0.2903 0.2586 0.0001 0.0866 0.3342 -0.3538 0.0000 0.0000 0.0314 0.0187 + 23 O2 3pz 0.6381 0.5883 0.0003 0.2101 0.3153 -0.3607 0.0000 0.0000 0.0380 0.0379 + 24 O2 3d2- 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 0.1418 -0.1469 0.0000 0.0000 + 25 O2 3d1- -0.0015 0.0030 0.0000 0.0012 -0.0039 -0.0045 0.0000 0.0000 0.2034 -0.2202 + 26 O2 3d0 0.0105 0.0076 0.0000 0.0143 -0.0971 0.1001 0.0000 0.0000 -0.0138 -0.0160 + 27 O2 3d1+ 0.0000 0.0000 -0.1005 0.0000 0.0000 0.0000 -0.0060 -0.0091 0.0000 0.0000 + 28 O2 3d2+ -0.0350 -0.0360 0.0000 -0.0309 0.0608 -0.0543 0.0000 0.0000 -0.0095 -0.0077 + 29 H1A 1s -0.4332 0.3944 -1.6348 0.0514 0.0657 0.0650 0.0465 -0.1031 -0.0281 0.0306 + 30 H1A 2s 0.1765 -0.1433 -1.5141 -0.2586 0.0532 0.0972 0.0487 -0.0992 -0.0043 0.0341 + 31 H1A 2px -0.0259 0.0321 0.1293 0.0442 0.2902 0.2873 0.0047 -0.0044 0.0084 0.0023 + 32 H1A 2py 0.0161 -0.0197 0.0211 0.0319 0.0160 -0.0115 -0.4881 -0.4890 -0.5481 -0.5536 + 33 H1A 2pz -0.0107 -0.0053 0.1300 -0.0114 -0.3643 -0.3643 -0.0069 0.0078 -0.0186 0.0175 + 34 H1B 1s -0.4334 0.3930 1.6351 0.0522 0.0656 0.0649 -0.0465 0.1032 -0.0280 0.0307 + 35 H1B 2s 0.1761 -0.1446 1.5142 -0.2579 0.0532 0.0972 -0.0487 0.0992 -0.0043 0.0342 + 36 H1B 2px 0.0259 -0.0322 0.1293 -0.0441 -0.2902 -0.2873 0.0047 -0.0044 -0.0084 -0.0023 + 37 H1B 2py 0.0161 -0.0197 -0.0211 0.0319 0.0160 -0.0115 0.4881 0.4890 -0.5481 -0.5536 + 38 H1B 2pz -0.0106 -0.0052 -0.1300 -0.0115 -0.3643 -0.3643 0.0069 -0.0078 -0.0187 0.0175 + 39 H2A 1s -0.4330 -0.3944 1.6347 -0.0514 0.0657 -0.0650 0.0465 0.1031 -0.0281 -0.0306 + 40 H2A 2s 0.1764 0.1435 1.5142 0.2586 0.0532 -0.0973 0.0487 0.0992 -0.0043 -0.0341 + 41 H2A 2px -0.0259 -0.0321 -0.1293 -0.0442 0.2902 -0.2873 0.0047 0.0044 0.0084 -0.0023 + 42 H2A 2py -0.0161 -0.0197 0.0210 0.0319 -0.0160 -0.0115 0.4881 -0.4890 0.5481 -0.5536 + 43 H2A 2pz -0.0107 0.0053 -0.1300 0.0114 -0.3643 0.3643 -0.0069 -0.0078 -0.0186 -0.0175 + 44 H2B 1s -0.4334 -0.3932 -1.6352 -0.0522 0.0656 -0.0649 -0.0465 -0.1031 -0.0280 -0.0307 + 45 H2B 2s 0.1761 0.1446 -1.5142 0.2579 0.0532 -0.0972 -0.0487 -0.0992 -0.0043 -0.0342 + 46 H2B 2px 0.0259 0.0322 -0.1293 0.0441 -0.2902 0.2873 0.0047 0.0044 -0.0084 0.0023 + 47 H2B 2py -0.0161 -0.0197 -0.0211 0.0319 -0.0160 -0.0115 -0.4881 0.4890 0.5481 -0.5536 + 48 H2B 2pz -0.0106 0.0052 0.1300 0.0115 -0.3643 0.3643 0.0069 0.0078 -0.0187 -0.0175 + + + Orbital 31 32 33 34 35 36 37 38 39 40 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s 0.0542 0.0620 0.0000 0.0000 -0.2652 0.2633 0.0000 0.0000 0.0305 0.0582 + 2 O1 2s 0.5292 0.5761 0.0000 0.0000 -1.3979 1.3788 0.0000 0.0000 0.2024 0.3930 + 3 O1 3s 0.9395 0.9577 0.0000 0.0000 -0.3872 0.3674 0.0000 0.0000 0.1529 0.2952 + 4 O1 2px 0.0001 0.0000 -0.8745 0.9255 0.0000 0.0000 0.8584 -0.9286 0.0000 0.0000 + 5 O1 3px 0.0001 0.0001 -0.8794 0.9471 0.0000 0.0000 0.2409 -0.3322 0.0000 0.0000 + 6 O1 2py -0.0135 0.0118 0.0000 0.0000 -0.0025 -0.0006 0.0000 0.0000 -0.4230 0.4537 + 7 O1 3py -0.0215 0.0193 0.0000 0.0000 -0.0159 -0.0470 0.0000 0.0000 -0.2976 0.3855 + 8 O1 2pz 0.4260 0.4460 0.0000 0.0000 -0.3324 0.3005 0.0000 0.0000 0.1129 0.2457 + 9 O1 3pz 0.3006 0.3246 0.0000 0.0000 0.0988 -0.1204 0.0000 0.0000 0.0662 0.1626 + 10 O1 3d2- 0.0000 0.0000 0.0032 0.0029 0.0000 0.0000 0.0134 0.0266 0.0000 0.0000 + 11 O1 3d1- 0.0167 -0.0153 0.0000 0.0000 0.0068 0.0475 0.0000 0.0000 -0.7570 0.7227 + 12 O1 3d0 -0.1620 -0.1689 0.0000 0.0000 0.0321 -0.0426 0.0000 0.0000 0.0949 0.2125 + 13 O1 3d1+ 0.0000 0.0000 -0.0690 0.0604 0.0000 0.0000 -0.2220 0.2476 0.0000 0.0000 + 14 O1 3d2+ -0.2020 -0.2055 0.0000 0.0000 0.3166 -0.3300 0.0000 0.0000 0.0517 0.1242 + 15 O2 1s 0.0542 -0.0620 0.0000 0.0000 -0.2651 -0.2634 0.0000 0.0000 0.0305 -0.0583 + 16 O2 2s 0.5290 -0.5763 0.0000 0.0000 -1.3977 -1.3790 0.0000 0.0000 0.2024 -0.3931 + 17 O2 3s 0.9392 -0.9580 0.0001 0.0000 -0.3871 -0.3674 0.0000 0.0000 0.1529 -0.2952 + 18 O2 2px 0.0001 -0.0001 -0.8744 -0.9255 0.0000 0.0000 0.8584 0.9286 0.0000 0.0000 + 19 O2 3px 0.0001 -0.0001 -0.8794 -0.9471 0.0000 0.0000 0.2409 0.3322 0.0000 0.0000 + 20 O2 2py 0.0135 0.0118 0.0000 0.0000 0.0025 -0.0006 0.0000 0.0000 0.4230 0.4537 + 21 O2 3py 0.0216 0.0193 0.0000 0.0000 0.0159 -0.0470 0.0000 0.0000 0.2976 0.3855 + 22 O2 2pz 0.4259 -0.4462 0.0000 0.0000 -0.3324 -0.3006 0.0000 0.0000 0.1129 -0.2458 + 23 O2 3pz 0.3005 -0.3247 0.0000 0.0000 0.0988 0.1204 0.0000 0.0000 0.0662 -0.1627 + 24 O2 3d2- 0.0000 0.0000 -0.0032 0.0029 0.0000 0.0000 -0.0134 0.0266 0.0000 0.0000 + 25 O2 3d1- -0.0167 -0.0153 0.0000 0.0000 -0.0068 0.0475 0.0000 0.0000 0.7570 0.7227 + 26 O2 3d0 -0.1620 0.1689 0.0000 0.0000 0.0321 0.0426 0.0000 0.0000 0.0949 -0.2125 + 27 O2 3d1+ 0.0000 0.0000 -0.0690 -0.0604 0.0000 0.0000 -0.2220 -0.2476 0.0000 0.0000 + 28 O2 3d2+ -0.2020 0.2055 0.0000 0.0000 0.3165 0.3300 0.0000 0.0000 0.0517 -0.1242 + 29 H1A 1s -0.5662 -0.6039 0.8881 -0.9756 0.4903 -0.4814 -1.1061 1.3277 -0.1412 -0.2895 + 30 H1A 2s -0.0790 -0.0948 0.3758 -0.4306 0.0739 -0.1264 -0.5505 0.7717 0.0069 0.0297 + 31 H1A 2px 0.0181 0.0296 0.3737 -0.3740 -0.6228 0.6134 0.6514 -0.6637 0.0631 0.1248 + 32 H1A 2py 0.0168 -0.0142 0.0071 0.0071 -0.0042 -0.0154 0.0023 0.0000 0.4862 -0.4919 + 33 H1A 2pz -0.2122 -0.2061 -0.6084 0.6168 -0.4095 0.4190 0.5443 -0.5608 -0.0205 -0.0597 + 34 H1B 1s -0.5661 -0.6037 -0.8881 0.9756 0.4902 -0.4813 1.1062 -1.3277 -0.1412 -0.2895 + 35 H1B 2s -0.0789 -0.0947 -0.3758 0.4306 0.0739 -0.1264 0.5505 -0.7717 0.0069 0.0297 + 36 H1B 2px -0.0181 -0.0296 0.3737 -0.3740 0.6228 -0.6134 0.6514 -0.6637 -0.0631 -0.1249 + 37 H1B 2py 0.0168 -0.0142 -0.0071 -0.0071 -0.0042 -0.0154 -0.0023 0.0000 0.4862 -0.4919 + 38 H1B 2pz -0.2123 -0.2062 0.6084 -0.6168 -0.4095 0.4190 -0.5444 0.5608 -0.0205 -0.0597 + 39 H2A 1s -0.5661 0.6041 0.8880 0.9756 0.4902 0.4814 -1.1061 -1.3277 -0.1412 0.2896 + 40 H2A 2s -0.0790 0.0948 0.3758 0.4306 0.0739 0.1264 -0.5505 -0.7717 0.0069 -0.0297 + 41 H2A 2px 0.0181 -0.0296 0.3736 0.3740 -0.6227 -0.6134 0.6514 0.6637 0.0631 -0.1249 + 42 H2A 2py -0.0168 -0.0142 -0.0071 0.0071 0.0042 -0.0154 -0.0023 0.0000 -0.4862 -0.4919 + 43 H2A 2pz -0.2121 0.2062 -0.6084 -0.6168 -0.4095 -0.4190 0.5443 0.5608 -0.0205 0.0597 + 44 H2B 1s -0.5658 0.6039 -0.8881 -0.9756 0.4902 0.4814 1.1061 1.3277 -0.1412 0.2896 + 45 H2B 2s -0.0788 0.0947 -0.3758 -0.4306 0.0739 0.1264 0.5505 0.7717 0.0069 -0.0297 + 46 H2B 2px -0.0181 0.0296 0.3736 0.3740 0.6227 0.6134 0.6514 0.6637 -0.0631 0.1249 + 47 H2B 2py -0.0168 -0.0142 0.0071 -0.0071 0.0042 -0.0154 0.0023 0.0000 -0.4862 -0.4919 + 48 H2B 2pz -0.2122 0.2063 0.6084 0.6168 -0.4095 -0.4190 -0.5444 -0.5608 -0.0205 0.0597 + + + Orbital 41 42 43 44 45 46 47 48 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s 0.2095 -0.2167 0.0000 0.0000 0.0000 0.0000 -0.3313 0.3533 + 2 O1 2s 1.3371 -1.3715 0.0000 0.0000 0.0001 -0.0001 -2.0126 2.1434 + 3 O1 3s 0.8867 -0.8816 0.0000 0.0000 0.0001 -0.0001 -1.0259 1.0915 + 4 O1 2px 0.0000 0.0000 0.0106 0.0204 -1.4463 1.6298 0.0000 0.0001 + 5 O1 3px 0.0000 0.0000 0.0055 0.0106 -0.9607 1.1267 0.0000 0.0000 + 6 O1 2py 0.0813 0.1945 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0382 + 7 O1 3py 0.0708 0.2025 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0624 + 8 O1 2pz 0.7411 -0.7536 0.0000 0.0000 0.0000 0.0000 -0.3954 0.4401 + 9 O1 3pz 0.4422 -0.4747 0.0000 0.0000 0.0000 0.0000 0.0162 0.0096 + 10 O1 3d2- 0.0000 0.0000 -0.8534 0.8529 0.0076 0.0147 0.0000 0.0000 + 11 O1 3d1- 0.1156 0.2501 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0260 + 12 O1 3d0 0.6697 -0.6623 0.0000 0.0000 0.0000 0.0000 0.5235 -0.4979 + 13 O1 3d1+ 0.0000 0.0000 -0.0103 -0.0218 -1.0250 1.0341 0.0000 0.0000 + 14 O1 3d2+ 0.2986 -0.2438 0.0000 0.0000 0.0000 0.0000 -0.8072 0.8176 + 15 O2 1s 0.2095 0.2167 0.0000 0.0000 0.0000 0.0000 -0.3312 -0.3533 + 16 O2 2s 1.3371 1.3715 0.0000 0.0000 0.0001 0.0001 -2.0125 -2.1434 + 17 O2 3s 0.8867 0.8815 0.0000 0.0000 0.0001 0.0001 -1.0258 -1.0916 + 18 O2 2px 0.0000 0.0000 0.0106 -0.0204 -1.4461 -1.6300 -0.0001 -0.0001 + 19 O2 3px 0.0000 0.0000 0.0055 -0.0107 -0.9606 -1.1268 0.0000 -0.0001 + 20 O2 2py -0.0813 0.1945 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0382 + 21 O2 3py -0.0708 0.2025 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0624 + 22 O2 2pz 0.7411 0.7536 0.0000 0.0000 0.0000 0.0000 -0.3954 -0.4401 + 23 O2 3pz 0.4422 0.4747 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0096 + 24 O2 3d2- 0.0000 0.0000 0.8535 0.8529 -0.0076 0.0147 0.0000 0.0000 + 25 O2 3d1- -0.1155 0.2501 0.0000 0.0000 0.0000 0.0000 0.0088 -0.0260 + 26 O2 3d0 0.6697 0.6623 0.0000 0.0000 0.0000 0.0000 0.5234 0.4980 + 27 O2 3d1+ 0.0000 0.0000 -0.0103 0.0218 -1.0249 -1.0342 -0.0001 -0.0001 + 28 O2 3d2+ 0.2986 0.2438 0.0000 0.0000 0.0000 0.0000 -0.8072 -0.8176 + 29 H1A 1s -0.9059 0.9181 -0.0226 -0.0422 2.2163 -2.5484 1.2354 -1.3139 + 30 H1A 2s -0.0065 0.0542 -0.0224 -0.0430 0.6546 -0.8684 -0.0257 -0.0065 + 31 H1A 2px 0.4685 -0.4909 0.0083 0.0141 -0.6916 0.7408 -0.2896 0.3306 + 32 H1A 2py -0.0888 -0.1987 0.4825 -0.4897 -0.0046 -0.0114 0.0104 0.0312 + 33 H1A 2pz -0.1210 0.1201 0.0073 0.0146 -0.3038 0.3643 -0.6834 0.6962 + 34 H1B 1s -0.9059 0.9181 0.0225 0.0422 -2.2164 2.5485 1.2353 -1.3137 + 35 H1B 2s -0.0065 0.0542 0.0224 0.0430 -0.6546 0.8684 -0.0258 -0.0065 + 36 H1B 2px -0.4685 0.4909 0.0083 0.0141 -0.6916 0.7409 0.2896 -0.3305 + 37 H1B 2py -0.0888 -0.1987 -0.4825 0.4897 0.0046 0.0114 0.0104 0.0312 + 38 H1B 2pz -0.1210 0.1201 -0.0073 -0.0146 0.3038 -0.3643 -0.6834 0.6961 + 39 H2A 1s -0.9059 -0.9180 -0.0225 0.0422 2.2160 2.5486 1.2354 1.3140 + 40 H2A 2s -0.0065 -0.0542 -0.0224 0.0430 0.6545 0.8685 -0.0257 0.0065 + 41 H2A 2px 0.4685 0.4909 0.0083 -0.0141 -0.6915 -0.7409 -0.2896 -0.3306 + 42 H2A 2py 0.0888 -0.1987 -0.4826 -0.4897 0.0046 -0.0114 -0.0104 0.0312 + 43 H2A 2pz -0.1210 -0.1201 0.0073 -0.0146 -0.3037 -0.3643 -0.6834 -0.6962 + 44 H2B 1s -0.9059 -0.9180 0.0225 -0.0422 -2.2161 -2.5488 1.2352 1.3138 + 45 H2B 2s -0.0065 -0.0542 0.0224 -0.0430 -0.6545 -0.8685 -0.0258 0.0065 + 46 H2B 2px -0.4685 -0.4909 0.0083 -0.0141 -0.6915 -0.7410 0.2896 0.3305 + 47 H2B 2py 0.0888 -0.1987 0.4826 0.4897 -0.0046 0.0114 -0.0104 0.0312 + 48 H2B 2pz -0.1210 -0.1201 -0.0073 0.0146 0.3038 0.3644 -0.6834 -0.6962 + + Von Neumann Entropy (Root 1) = 0.29965 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0008 2.0008 0.7219 0.7219 0.7218 0.7218 + 2s 1.5678 1.5678 0.0454 0.0454 0.0454 0.0454 + 2px 1.1821 1.1821 0.0375 0.0375 0.0375 0.0375 + 2pz 1.5864 1.5864 0.0354 0.0354 0.0354 0.0354 + 2py 1.9051 1.9051 0.0445 0.0445 0.0445 0.0445 + 3s -0.0218 -0.0218 0.0000 0.0000 0.0000 0.0000 + 3px -0.0142 -0.0142 0.0000 0.0000 0.0000 0.0000 + 3pz 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 + 3py 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 + 3d0 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 + 3d1- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 8.2308 8.2308 0.8846 0.8846 0.8846 0.8846 + + N-E -0.2308 -0.2308 0.1154 0.1154 0.1154 0.1154 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 3.3906 Total= 3.3906 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -8.5467 XY= 0.0000 XZ= 0.0000 YY= -15.8152 + YZ= 0.0000 ZZ= -13.1177 + In traceless form (Debye*Ang) + XX= 5.9198 XY= 0.0000 XZ= 0.0000 YY= -4.9830 + YZ= 0.0000 ZZ= -0.9367 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + O1 O2 H1A H1B H2A H2B + Nuclear 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -8.6748 -8.6748 -0.6626 -0.6626 -0.6626 -0.6626 + + Total -0.6748 -0.6748 0.3374 0.3374 0.3374 0.3374 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + O1 H1A 0.982 | O2 H2A 0.982 + O1 H1B 0.982 | O2 H2B 0.982 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 7.717 lone pair electrons. + NBO located 7.857 electrons involved in 4 bonds. + The remaining 0.426 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 15:39:20 2016 /rc=0 --- +--- Module rasscf spent 39 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 15:39:20 2016 /rc=0 --- +--- Module auto spent 41 seconds diff --git a/test/examples/test905.input.out b/test/examples/test905.input.out new file mode 100644 index 0000000000000000000000000000000000000000..12133c552c4182e3e1cc15c1a11073ec0995ab3b --- /dev/null +++ b/test/examples/test905.input.out @@ -0,0 +1,1046 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test905.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test905.input.26256 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:47:52 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Pkthre + 1.0D-11 + Basis set + O.ANO-L...4s3p2d1f. + O1 .00000000 -2.00000000 .00000000 + O2 .00000000 2.00000000 .00000000 + End of basis + Basis set + H.ANO-L...3s2p1d. + H1A 1.43354233 -2.00000000 .95295406 + H1B -1.43354233 -2.00000000 .95295406 + H2A 1.43354233 2.00000000 .95295406 + H2B -1.43354233 2.00000000 .95295406 + End of basis + >>COPY $MOLCAS/Test/input/test905.InpOrb test905.InpOrb + >>Link test905.InpOrb INPORB + >>export MOLCAS_NOCHECK=RASSCF_ITER,MLTPL + &RASSCF &END + Title + A couple of water molecules + Nactel + 8 0 0 + Spin + 1 + Inactive + 6 + Ras2 + 10 + Lumorb + LevShift + 0.6D0 + &CASPT2 &END + Title + A couple of water molecules + MaxIterations + 20 + IPEA + 0.0 + Frozen + 2 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:47:52 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:47:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:O.ANO-L...4S3P2D1F...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 4 X + p 9 3 X + d 4 2 X + f 3 1 X + Basis set label:H.ANO-L...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + d 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O1 0.000000 -2.000000 0.000000 0.000000 -1.058354 0.000000 + 2 O2 0.000000 2.000000 0.000000 0.000000 1.058354 0.000000 + 3 H1A 1.433542 -2.000000 0.952954 0.758598 -1.058354 0.504282 + 4 H1B -1.433542 -2.000000 0.952954 -0.758598 -1.058354 0.504282 + 5 H2A 1.433542 2.000000 0.952954 0.758598 1.058354 0.504282 + 6 H2B -1.433542 2.000000 0.952954 -0.758598 1.058354 0.504282 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O1 2 O2 3 H1A 4 H1B 5 H2A 6 H2B + 1 O1 0.000000 + 2 O2 4.000000 0.000000 + 3 H1A 1.721385 4.354672 0.000000 + 4 H1B 1.721385 4.354672 2.867085 0.000000 + 5 H2A 4.354672 1.721385 4.000000 4.921400 0.000000 + 6 H2B 4.354672 1.721385 4.921400 4.000000 2.867085 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O1 2 O2 3 H1A 4 H1B 5 H2A 6 H2B + 1 O1 0.000000 + 2 O2 2.116709 0.000000 + 3 H1A 0.910918 2.304393 0.000000 + 4 H1B 0.910918 2.304393 1.517196 0.000000 + 5 H2A 2.304393 0.910918 2.116709 2.604293 0.000000 + 6 H2B 2.304393 0.910918 2.604293 2.116709 1.517196 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 H1A 1 O1 4 H1B 112.77 + 5 H2A 2 O2 6 H2B 112.77 + 1 O1 3 H1A 4 H1B 33.61 + 1 O1 4 H1B 3 H1A 33.61 + 2 O2 5 H2A 6 H2B 33.61 + 2 O2 6 H2B 5 H2A 33.61 + + + Nuclear Potential Energy 43.54207735 au + + + Basis set specifications : + Symmetry species a + Basis functions 116 + +--- Stop Module: seward at Fri Oct 7 14:48:13 2016 /rc=0 --- +--- Module seward spent 21 seconds +--- Start Module: rasscf at Fri Oct 7 14:48:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:48:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:47:52 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O1 0.00000 -1.05835 0.00000 + 2 O2 0.00000 1.05835 0.00000 + 3 H1A 0.75860 -1.05835 0.50428 + 4 H1B -0.75860 -1.05835 0.50428 + 5 H2A 0.75860 1.05835 0.50428 + 6 H2B -0.75860 1.05835 0.50428 + -------------------------------------------- + Nuclear repulsion energy = 43.542077 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 10 + Number of secondary orbitals 100 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 6 + Active orbitals 10 + RAS1 orbitals 0 + RAS2 orbitals 10 + RAS3 orbitals 0 + Secondary orbitals 100 + Deleted orbitals 0 + Number of basis functions 116 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 13860 + Number of determinants 22155 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.600E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 6 1 -152.17533753 0.00E+00 0.14E-03 9 60 1 0.45E-04 0.08 0.00 SX NO 0.50 + 2 1 5 1 -152.17533754 -0.14E-07* -0.50E-04 10 48 1 0.79E-05 0.08 0.00 SX NO 0.16 + 3 1 4 1 -152.17533755 -0.14E-08 0.19E-04 10 48 1 0.26E-05 0.08 0.00 SX NO 0.15 + 4 5 5 1 -152.17533791 -0.36E-06* 0.98E-04 9 60 1 -0.32E-04 0.08 0.00 SX NO 0.19 + 5 2 5 1 -152.17533792 -0.78E-08 -0.10E-03 9 60 1 -0.12E-04 0.08 1.74 QN YES 0.21 + Convergence after 5 iterations + 6 2 5 1 -152.17533792 -0.25E-08 -0.10E-03 8 86 1 0.25E-05 0.08 1.74 QN YES 0.16 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -152.175338 + conf/sym 1111111111 Coeff Weight + 1 2222000000 0.98193 0.96419 + 66 u2d2ud0000 0.07775 0.00605 + 250 2u2d00ud00 -0.06251 0.00391 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.978907 1.985983 1.979189 1.983251 0.018928 0.019255 0.015311 0.013652 0.002780 0.002745 + + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 10 + Number of secondary orbitals 100 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 6 + Active orbitals 10 + RAS1 orbitals 0 + RAS2 orbitals 10 + RAS3 orbitals 0 + Secondary orbitals 100 + Deleted orbitals 0 + Number of basis functions 116 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 13860 + Number of determinants 22155 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -152.17533792 + RASSCF energy for state 1 -152.17533792 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.494E-03 + Max non-diagonal density matrix element -0.102E-03 + Maximum BLB matrix element 0.249E-05 + (orbital pair 8, 86 in symmetry 1) + Norm of electronic gradient 0.137E-04 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -152.17533792 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -20.5296 -20.5293 -1.2405 -1.1745 -0.6383 -0.6143 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9789 1.9860 1.9792 1.9833 + + 1 O1 1s -0.7073 -0.7073 -0.0112 0.0089 0.0037 0.0031 0.0081 -0.0033 -0.0075 0.0020 + 2 O1 2s -0.0006 0.0003 0.5431 -0.5830 0.1794 0.2411 -0.1462 -0.2245 0.1336 -0.1300 + 3 O1 3s -0.0003 0.0002 0.0297 -0.0293 -0.0121 -0.0139 -0.0210 -0.0082 0.0249 0.0002 + 4 O1 4s -0.0005 -0.0002 0.0088 -0.0072 -0.0084 -0.0082 -0.0120 -0.0029 0.0119 -0.0011 + 5 O1 2px -0.0001 0.0000 0.1615 -0.1770 -0.2597 -0.2458 0.3448 -0.0501 -0.3169 -0.0003 + 6 O1 3px 0.0000 -0.0001 -0.0184 0.0232 0.0297 0.0323 -0.0430 0.0056 0.0468 0.0000 + 7 O1 4px 0.0000 0.0000 0.0002 0.0001 -0.0001 0.0003 0.0031 -0.0003 -0.0025 0.0000 + 8 O1 2py -0.0026 -0.0035 0.1832 -0.1907 0.1353 0.1657 0.0996 0.5820 -0.0224 0.6970 + 9 O1 3py 0.0006 -0.0001 -0.0028 -0.0077 -0.0002 0.0228 0.0019 0.0096 -0.0120 0.0483 + 10 O1 4py 0.0002 0.0001 -0.0026 0.0011 -0.0017 0.0026 -0.0007 -0.0037 -0.0024 0.0040 + 11 O1 2pz -0.0014 -0.0014 -0.0049 0.0043 -0.4614 -0.4933 -0.3138 0.1676 0.3706 0.1067 + 12 O1 3pz -0.0001 0.0005 -0.0010 0.0124 0.0023 -0.0184 0.0068 0.0106 0.0049 -0.0038 + 13 O1 4pz -0.0008 -0.0005 0.0028 -0.0012 0.0107 0.0073 0.0038 -0.0036 -0.0022 -0.0027 + 14 O1 3d2- 0.0000 0.0000 -0.0005 -0.0004 0.0008 -0.0008 -0.0011 -0.0001 -0.0009 -0.0005 + 15 O1 4d2- 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0002 0.0003 -0.0001 -0.0006 -0.0002 + 16 O1 3d1- 0.0001 -0.0001 0.0058 -0.0043 0.0025 0.0064 0.0017 0.0183 -0.0025 0.0159 + 17 O1 4d1- 0.0001 -0.0001 0.0020 -0.0004 0.0007 0.0021 0.0002 0.0066 -0.0011 0.0036 + 18 O1 3d0 -0.0001 0.0001 -0.0028 -0.0002 -0.0128 -0.0115 -0.0074 0.0039 0.0087 0.0072 + 19 O1 4d0 -0.0001 0.0001 -0.0013 0.0000 -0.0029 -0.0027 -0.0013 0.0005 0.0019 0.0020 + 20 O1 3d1+ 0.0000 0.0000 0.0093 -0.0105 -0.0141 -0.0138 0.0180 -0.0029 -0.0171 -0.0002 + 21 O1 4d1+ 0.0000 0.0000 -0.0001 -0.0001 0.0005 0.0003 -0.0017 -0.0002 0.0013 -0.0003 + 22 O1 3d2+ 0.0000 0.0000 0.0053 -0.0110 -0.0121 -0.0097 -0.0101 0.0020 0.0121 0.0081 + 23 O1 4d2+ 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0.0015 -0.0005 0.0014 -0.0001 + 58 O2 4f1+ 0.0000 0.0000 -0.0002 -0.0002 0.0003 -0.0002 -0.0005 0.0001 -0.0005 0.0000 + 59 O2 4f2+ 0.0001 -0.0001 0.0018 0.0020 -0.0038 0.0041 -0.0038 0.0007 -0.0044 -0.0005 + 60 O2 4f3+ 0.0000 0.0000 -0.0014 -0.0014 0.0022 -0.0018 -0.0030 0.0004 -0.0025 0.0000 + 61 H1A 1s 0.0002 0.0004 0.1417 -0.1742 -0.2214 -0.1905 0.1164 -0.0415 -0.1196 0.0314 + 62 H1A 2s 0.0004 0.0002 -0.0517 0.0483 0.0465 0.0535 0.0064 0.0015 -0.0261 0.0235 + 63 H1A 3s 0.0000 -0.0001 0.0257 -0.0268 -0.0189 -0.0184 -0.0084 0.0012 0.0093 0.0006 + 64 H1A 2px -0.0002 -0.0002 -0.0165 0.0207 0.0140 0.0078 -0.0103 0.0076 0.0145 -0.0028 + 65 H1A 3px -0.0001 0.0000 0.0079 -0.0076 -0.0071 -0.0092 -0.0064 0.0004 0.0107 -0.0016 + 66 H1A 2py -0.0007 -0.0001 0.0093 -0.0117 0.0020 0.0025 0.0035 0.0273 -0.0001 0.0387 + 67 H1A 3py -0.0004 0.0000 0.0004 -0.0016 -0.0022 -0.0021 0.0002 0.0002 0.0014 0.0074 + 68 H1A 2pz 0.0000 -0.0003 -0.0138 0.0156 -0.0099 -0.0139 -0.0276 0.0137 0.0326 0.0032 + 69 H1A 3pz 0.0001 0.0000 0.0064 -0.0069 -0.0080 -0.0090 -0.0029 0.0005 0.0062 -0.0009 + 70 H1A 3d2- 0.0001 0.0000 -0.0012 0.0015 -0.0006 -0.0007 -0.0005 -0.0036 -0.0001 -0.0049 + 71 H1A 3d1- 0.0000 0.0000 -0.0009 0.0008 -0.0009 -0.0005 -0.0005 -0.0021 0.0001 -0.0029 + 72 H1A 3d0 0.0000 0.0000 0.0000 -0.0002 0.0016 0.0017 0.0030 -0.0011 -0.0027 -0.0002 + 73 H1A 3d1+ 0.0002 0.0002 0.0045 -0.0047 -0.0006 -0.0001 0.0038 -0.0021 -0.0041 -0.0007 + 74 H1A 3d2+ 0.0001 0.0001 0.0027 -0.0034 -0.0021 -0.0019 -0.0001 -0.0012 0.0011 0.0005 + 75 H1B 1s 0.0002 0.0001 -0.0414 0.0348 0.0730 0.1005 -0.2874 0.0156 0.2758 0.0323 + 76 H1B 2s 0.0004 0.0001 -0.0246 0.0231 0.0048 0.0204 0.0658 -0.0075 -0.0689 0.0232 + 77 H1B 3s 0.0000 -0.0001 0.0160 -0.0146 -0.0040 -0.0024 -0.0263 0.0044 0.0282 0.0010 + 78 H1B 2px 0.0002 0.0002 0.0014 -0.0025 0.0110 0.0186 -0.0209 -0.0042 0.0180 0.0023 + 79 H1B 3px 0.0001 0.0000 -0.0064 0.0069 0.0052 0.0091 0.0089 -0.0013 -0.0108 0.0014 + 80 H1B 2py -0.0007 -0.0001 0.0082 -0.0094 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-0.0282 -0.0010 + 92 H2A 2px 0.0002 -0.0002 -0.0014 -0.0025 -0.0110 0.0186 0.0209 0.0042 0.0180 0.0023 + 93 H2A 3px 0.0001 0.0000 0.0064 0.0069 -0.0052 0.0091 -0.0089 0.0013 -0.0108 0.0014 + 94 H2A 2py -0.0007 0.0001 -0.0082 -0.0094 -0.0041 0.0064 -0.0015 -0.0308 0.0054 0.0423 + 95 H2A 3py -0.0004 0.0000 0.0006 -0.0011 0.0004 -0.0010 0.0017 -0.0023 0.0030 0.0094 + 96 H2A 2pz 0.0000 -0.0003 0.0007 0.0020 -0.0340 0.0392 0.0018 0.0108 -0.0024 -0.0046 + 97 H2A 3pz -0.0002 0.0000 0.0032 0.0043 -0.0034 0.0058 -0.0100 0.0021 -0.0112 0.0003 + 98 H2A 3d2- 0.0001 0.0000 0.0012 0.0014 0.0007 -0.0008 0.0004 0.0035 -0.0003 -0.0048 + 99 H2A 3d1- 0.0000 0.0000 0.0009 0.0007 0.0009 -0.0006 0.0006 0.0020 0.0000 -0.0028 + 100 H2A 3d0 0.0000 0.0000 -0.0009 -0.0006 0.0031 -0.0029 0.0008 -0.0008 0.0010 0.0002 + 101 H2A 3d1+ -0.0001 0.0002 0.0011 0.0008 0.0049 -0.0054 -0.0034 -0.0012 -0.0029 0.0007 + 102 H2A 3d2+ -0.0001 0.0001 0.0011 0.0020 0.0003 0.0000 -0.0031 -0.0008 -0.0032 -0.0004 + 103 H2B 1s -0.0002 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No. 0.0189 0.0193 0.0153 0.0137 0.0028 0.0027 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s -0.0054 -0.0084 -0.0064 -0.0171 0.0608 0.0499 0.0712 -0.0124 -0.1161 0.0314 + 2 O1 2s -0.1647 -0.1984 -0.0394 -0.1465 0.2788 0.2615 0.6670 -0.1001 -1.0595 0.2681 + 3 O1 3s 0.1223 0.1305 0.1564 0.1026 -0.0262 -0.1027 0.8861 -0.1209 -1.5987 0.4110 + 4 O1 4s -0.0410 -0.0615 -0.0641 -0.0585 -0.1248 -0.1103 0.3552 -0.0468 -0.6567 0.1642 + 5 O1 2px 0.2192 0.2657 -0.0051 -0.1148 -0.3788 -0.3312 0.0901 -0.7193 0.1277 -0.6663 + 6 O1 3px -0.3443 -0.2813 0.0239 0.0805 -0.2104 -0.1990 0.0335 -0.8526 0.1699 -0.7896 + 7 O1 4px 0.0752 0.0836 -0.0001 -0.0242 0.1234 0.1295 0.0094 -0.1310 0.0256 -0.1323 + 8 O1 2py -0.0210 -0.0315 0.1447 0.0433 -0.0639 0.0172 0.0046 0.0463 0.0298 -0.0062 + 9 O1 3py -0.0429 -0.2147 -0.5533 -0.5482 -0.1056 0.0022 -0.0476 0.0722 0.1172 -0.0194 + 10 O1 4py 0.0033 0.0328 0.1982 0.2008 0.0376 -0.0057 -0.0171 0.0173 0.0434 -0.0052 + 11 O1 2pz -0.2442 -0.1982 -0.0138 -0.0047 0.2173 0.2865 0.0966 -0.0337 -0.1378 0.0177 + 12 O1 3pz 0.2184 0.2013 -0.1435 -0.2199 0.1561 0.2178 0.1373 0.0372 -0.2198 0.1172 + 13 O1 4pz -0.0869 -0.0748 0.0324 0.0495 -0.0990 -0.0904 0.0363 0.0163 -0.0678 0.0378 + 14 O1 3d2- -0.0166 -0.0274 -0.0015 0.0011 -0.0720 -0.1105 0.0010 -0.0023 0.0006 -0.0346 + 15 O1 4d2- 0.0233 0.0184 0.0157 0.0071 0.0328 0.0336 0.0017 0.0032 -0.0012 -0.0243 + 16 O1 3d1- 0.0109 -0.0026 -0.0419 -0.0389 0.0845 0.1103 0.0089 0.0094 -0.0063 0.0061 + 17 O1 4d1- -0.0164 -0.0275 -0.0364 -0.0291 -0.0323 -0.0275 0.0067 0.0060 -0.0037 0.0034 + 18 O1 3d0 0.0144 0.0179 0.0130 -0.0115 0.0217 0.0443 -0.0032 -0.0012 -0.0013 -0.0007 + 19 O1 4d0 0.0137 0.0071 -0.0356 -0.0544 0.0406 0.0544 -0.0044 -0.0003 0.0011 0.0001 + 20 O1 3d1+ -0.0331 -0.0188 0.0016 0.0140 0.1838 0.1770 0.0007 -0.0735 0.0126 -0.0150 + 21 O1 4d1+ -0.0594 -0.0448 0.0019 0.0122 -0.0634 -0.0587 -0.0010 -0.0746 0.0146 -0.0210 + 22 O1 3d2+ 0.0217 0.0300 0.0405 -0.0129 -0.2706 -0.2776 -0.0044 -0.0165 0.0171 -0.0099 + 23 O1 4d2+ 0.0111 0.0049 -0.0449 -0.0766 -0.0046 -0.0123 0.0039 -0.0083 0.0018 -0.0006 + 24 O1 4f3- 0.0008 -0.0005 -0.0060 -0.0069 0.0309 0.0351 0.0008 0.0010 -0.0014 0.0005 + 25 O1 4f2- -0.0010 -0.0040 -0.0098 -0.0109 -0.0448 -0.0462 -0.0001 -0.0002 0.0004 -0.0037 + 26 O1 4f1- -0.0014 -0.0027 -0.0068 -0.0071 0.0162 0.0186 0.0001 0.0004 -0.0004 0.0002 + 27 O1 4f0 0.0066 0.0064 -0.0022 -0.0034 0.0321 0.0356 0.0016 0.0009 -0.0037 0.0016 + 28 O1 4f1+ 0.0042 0.0043 -0.0032 -0.0029 0.0320 0.0301 -0.0003 0.0003 0.0000 0.0030 + 29 O1 4f2+ -0.0014 -0.0013 -0.0004 -0.0041 -0.0598 -0.0565 -0.0032 -0.0020 0.0070 -0.0030 + 30 O1 4f3+ -0.0061 -0.0054 -0.0014 0.0013 0.0238 0.0218 -0.0004 0.0003 -0.0001 0.0049 + 31 O2 1s -0.0054 0.0084 -0.0064 0.0171 0.0608 -0.0499 0.0712 0.0124 0.1161 0.0314 + 32 O2 2s -0.1647 0.1984 -0.0394 0.1465 0.2788 -0.2615 0.6670 0.1001 1.0595 0.2681 + 33 O2 3s 0.1223 -0.1305 0.1564 -0.1026 -0.0262 0.1027 0.8861 0.1209 1.5987 0.4110 + 34 O2 4s -0.0410 0.0615 -0.0641 0.0585 -0.1248 0.1103 0.3552 0.0468 0.6567 0.1642 + 35 O2 2px -0.2192 0.2657 0.0051 -0.1148 0.3788 -0.3312 -0.0901 -0.7193 0.1277 0.6663 + 36 O2 3px 0.3443 -0.2813 -0.0239 0.0805 0.2104 -0.1990 -0.0335 -0.8526 0.1699 0.7896 + 37 O2 4px -0.0752 0.0836 0.0001 -0.0242 -0.1234 0.1295 -0.0094 -0.1310 0.0256 0.1323 + 38 O2 2py 0.0210 -0.0315 -0.1447 0.0433 0.0639 0.0172 -0.0046 0.0463 0.0298 0.0062 + 39 O2 3py 0.0429 -0.2147 0.5533 -0.5482 0.1056 0.0022 0.0476 0.0722 0.1172 0.0194 + 40 O2 4py -0.0033 0.0328 -0.1982 0.2008 -0.0376 -0.0057 0.0171 0.0173 0.0434 0.0052 + 41 O2 2pz -0.2442 0.1982 -0.0138 0.0047 0.2173 -0.2865 0.0966 0.0337 0.1378 0.0177 + 42 O2 3pz 0.2184 -0.2013 -0.1435 0.2199 0.1561 -0.2178 0.1373 -0.0372 0.2198 0.1172 + 43 O2 4pz -0.0869 0.0748 0.0324 -0.0495 -0.0990 0.0904 0.0363 -0.0163 0.0678 0.0378 + 44 O2 3d2- -0.0166 0.0274 -0.0015 -0.0011 -0.0720 0.1105 0.0010 0.0023 -0.0006 -0.0346 + 45 O2 4d2- 0.0233 -0.0184 0.0157 -0.0071 0.0328 -0.0336 0.0017 -0.0032 0.0012 -0.0243 + 46 O2 3d1- -0.0109 -0.0026 0.0419 -0.0389 -0.0845 0.1103 -0.0089 0.0094 -0.0063 -0.0061 + 47 O2 4d1- 0.0164 -0.0275 0.0364 -0.0291 0.0323 -0.0275 -0.0067 0.0060 -0.0037 -0.0034 + 48 O2 3d0 0.0144 -0.0179 0.0130 0.0115 0.0217 -0.0443 -0.0032 0.0012 0.0013 -0.0007 + 49 O2 4d0 0.0137 -0.0071 -0.0356 0.0544 0.0406 -0.0544 -0.0044 0.0003 -0.0011 0.0001 + 50 O2 3d1+ 0.0331 -0.0188 -0.0016 0.0140 -0.1838 0.1770 -0.0007 -0.0735 0.0126 0.0150 + 51 O2 4d1+ 0.0594 -0.0448 -0.0019 0.0122 0.0634 -0.0587 0.0010 -0.0746 0.0146 0.0210 + 52 O2 3d2+ 0.0217 -0.0300 0.0405 0.0129 -0.2706 0.2776 -0.0044 0.0165 -0.0171 -0.0099 + 53 O2 4d2+ 0.0111 -0.0049 -0.0449 0.0766 -0.0046 0.0123 0.0039 0.0083 -0.0018 -0.0006 + 54 O2 4f3- -0.0008 -0.0005 0.0060 -0.0069 -0.0309 0.0351 -0.0008 0.0010 -0.0014 -0.0005 + 55 O2 4f2- -0.0010 0.0040 -0.0098 0.0109 -0.0448 0.0462 -0.0001 0.0002 -0.0004 -0.0037 + 56 O2 4f1- 0.0014 -0.0027 0.0068 -0.0071 -0.0162 0.0186 -0.0001 0.0004 -0.0004 -0.0002 + 57 O2 4f0 0.0066 -0.0064 -0.0022 0.0034 0.0321 -0.0356 0.0016 -0.0009 0.0037 0.0016 + 58 O2 4f1+ -0.0042 0.0043 0.0032 -0.0029 -0.0320 0.0301 0.0003 0.0003 0.0000 -0.0030 + 59 O2 4f2+ -0.0014 0.0013 -0.0004 0.0041 -0.0598 0.0565 -0.0032 0.0020 -0.0070 -0.0030 + 60 O2 4f3+ 0.0061 -0.0054 0.0014 0.0013 -0.0238 0.0218 0.0004 0.0003 -0.0001 -0.0049 + 61 H1A 1s 0.0908 0.0289 0.1049 0.0739 0.0626 0.1360 -0.8882 2.1958 0.7647 3.1700 + 62 H1A 2s 0.0709 0.0008 0.0089 0.0122 0.0557 0.0561 -1.0881 2.1128 1.1620 3.7017 + 63 H1A 3s 0.0015 -0.0047 -0.0098 -0.0144 -0.0092 -0.0253 -0.2360 0.2843 0.3169 0.7438 + 64 H1A 2px 0.0137 0.0222 -0.0150 -0.0188 0.0017 -0.0213 0.0199 -0.3134 0.0381 -0.3474 + 65 H1A 3px 0.0068 0.0144 -0.0054 -0.0130 0.0215 0.0167 0.0342 -0.2042 -0.0002 -0.2389 + 66 H1A 2py -0.0179 0.0049 -0.0098 -0.0422 -0.0081 0.0066 -0.0380 -0.0246 0.0547 0.1243 + 67 H1A 3py -0.0142 0.0040 0.0032 -0.0201 -0.0085 0.0073 -0.0265 -0.0126 0.0378 0.0939 + 68 H1A 2pz -0.0087 0.0001 -0.0030 -0.0046 -0.0477 -0.0841 0.0195 -0.1681 0.0378 -0.1758 + 69 H1A 3pz -0.0003 0.0078 0.0027 -0.0030 -0.0198 -0.0348 0.0254 -0.1051 0.0066 -0.1125 + 70 H1A 3d2- 0.0005 -0.0028 -0.0074 -0.0048 -0.0042 -0.0031 0.0029 0.0016 -0.0042 -0.0080 + 71 H1A 3d1- 0.0017 -0.0004 -0.0022 -0.0018 -0.0002 0.0017 0.0010 0.0010 -0.0029 -0.0045 + 72 H1A 3d0 0.0061 0.0053 -0.0001 -0.0024 0.0076 0.0077 -0.0012 -0.0028 0.0013 -0.0061 + 73 H1A 3d1+ 0.0013 0.0019 -0.0023 -0.0036 0.0134 0.0211 0.0085 0.0007 -0.0162 0.0049 + 74 H1A 3d2+ -0.0065 -0.0069 0.0018 0.0001 0.0005 0.0011 0.0065 0.0063 -0.0144 0.0066 + 75 H1B 1s 0.3216 0.3168 0.0503 -0.0873 -0.3651 -0.3490 0.0018 -1.8928 1.4776 -3.5404 + 76 H1B 2s -0.2121 -0.1938 -0.0006 0.0552 0.2925 0.3250 -0.0092 -1.7676 1.7866 -4.0738 + 77 H1B 3s 0.0757 0.0752 -0.0001 -0.0342 -0.1811 -0.1766 -0.0010 -0.2293 0.3837 -0.8060 + 78 H1B 2px -0.0371 -0.0444 0.0075 0.0103 -0.2689 -0.2740 -0.0069 -0.3003 0.0883 -0.3847 + 79 H1B 3px -0.0015 -0.0057 -0.0024 0.0054 0.0901 0.0872 -0.0105 -0.1940 0.0787 -0.2711 + 80 H1B 2py 0.0415 0.0072 -0.0865 -0.1183 0.0494 0.0919 -0.0231 0.0236 0.0592 -0.1405 + 81 H1B 3py 0.0281 0.0145 -0.0017 -0.0205 0.0020 0.0028 -0.0148 0.0093 0.0422 -0.1069 + 82 H1B 2pz 0.0740 0.0691 -0.0173 -0.0327 0.1207 0.0972 0.0159 0.2003 -0.0323 0.2145 + 83 H1B 3pz 0.0074 0.0045 0.0034 -0.0008 -0.0571 -0.0773 0.0141 0.1253 -0.0355 0.1459 + 84 H1B 3d2- 0.0039 0.0010 -0.0081 -0.0122 0.0222 0.0295 -0.0011 0.0014 0.0038 -0.0087 + 85 H1B 3d1- 0.0003 0.0004 0.0032 0.0043 -0.0093 -0.0147 0.0002 -0.0012 -0.0026 0.0052 + 86 H1B 3d0 -0.0051 -0.0047 0.0023 0.0024 0.0143 0.0149 -0.0020 0.0020 0.0002 0.0044 + 87 H1B 3d1+ 0.0230 0.0245 0.0016 -0.0025 0.0821 0.0801 -0.0053 0.0011 0.0154 -0.0039 + 88 H1B 3d2+ -0.0155 -0.0164 0.0016 -0.0005 -0.0771 -0.0791 0.0052 -0.0050 -0.0119 0.0004 + 89 H2A 1s 0.3216 -0.3168 0.0503 0.0873 -0.3651 0.3490 0.0018 1.8928 -1.4776 -3.5404 + 90 H2A 2s -0.2121 0.1938 -0.0006 -0.0552 0.2925 -0.3250 -0.0092 1.7676 -1.7866 -4.0738 + 91 H2A 3s 0.0757 -0.0752 -0.0001 0.0342 -0.1811 0.1766 -0.0010 0.2293 -0.3837 -0.8060 + 92 H2A 2px 0.0371 -0.0444 -0.0075 0.0103 0.2689 -0.2740 0.0069 -0.3003 0.0883 0.3847 + 93 H2A 3px 0.0015 -0.0057 0.0024 0.0054 -0.0901 0.0872 0.0105 -0.1940 0.0787 0.2711 + 94 H2A 2py -0.0415 0.0072 0.0865 -0.1183 -0.0494 0.0919 0.0231 0.0236 0.0592 0.1405 + 95 H2A 3py -0.0281 0.0145 0.0017 -0.0205 -0.0020 0.0028 0.0148 0.0093 0.0422 0.1069 + 96 H2A 2pz 0.0740 -0.0691 -0.0173 0.0327 0.1207 -0.0972 0.0159 -0.2003 0.0323 0.2145 + 97 H2A 3pz 0.0074 -0.0045 0.0034 0.0008 -0.0571 0.0773 0.0141 -0.1253 0.0355 0.1459 + 98 H2A 3d2- 0.0039 -0.0010 -0.0081 0.0122 0.0222 -0.0295 -0.0011 -0.0014 -0.0038 -0.0087 + 99 H2A 3d1- -0.0003 0.0004 -0.0032 0.0043 0.0093 -0.0147 -0.0002 -0.0012 -0.0026 -0.0052 + 100 H2A 3d0 -0.0051 0.0047 0.0023 -0.0024 0.0143 -0.0149 -0.0020 -0.0020 -0.0002 0.0044 + 101 H2A 3d1+ -0.0230 0.0245 -0.0016 -0.0025 -0.0821 0.0801 0.0053 0.0011 0.0154 0.0039 + 102 H2A 3d2+ -0.0155 0.0164 0.0016 0.0005 -0.0771 0.0791 0.0052 0.0050 0.0119 0.0004 + 103 H2B 1s 0.0908 -0.0289 0.1049 -0.0739 0.0626 -0.1360 -0.8882 -2.1958 -0.7647 3.1700 + 104 H2B 2s 0.0709 -0.0008 0.0089 -0.0122 0.0557 -0.0561 -1.0881 -2.1128 -1.1620 3.7017 + 105 H2B 3s 0.0015 0.0047 -0.0098 0.0144 -0.0092 0.0253 -0.2360 -0.2843 -0.3169 0.7438 + 106 H2B 2px -0.0137 0.0222 0.0150 -0.0188 -0.0017 -0.0213 -0.0199 -0.3134 0.0381 0.3474 + 107 H2B 3px -0.0068 0.0144 0.0054 -0.0130 -0.0215 0.0167 -0.0342 -0.2042 -0.0002 0.2389 + 108 H2B 2py 0.0179 0.0049 0.0098 -0.0422 0.0081 0.0066 0.0380 -0.0246 0.0547 -0.1243 + 109 H2B 3py 0.0142 0.0040 -0.0032 -0.0201 0.0085 0.0073 0.0265 -0.0126 0.0378 -0.0939 + 110 H2B 2pz -0.0087 -0.0001 -0.0030 0.0046 -0.0477 0.0841 0.0195 0.1681 -0.0378 -0.1758 + 111 H2B 3pz -0.0003 -0.0078 0.0027 0.0030 -0.0198 0.0348 0.0254 0.1051 -0.0066 -0.1125 + 112 H2B 3d2- 0.0005 0.0028 -0.0074 0.0048 -0.0042 0.0031 0.0029 -0.0016 0.0042 -0.0080 + 113 H2B 3d1- -0.0017 -0.0004 0.0022 -0.0018 0.0002 0.0017 -0.0010 0.0010 -0.0029 0.0045 + 114 H2B 3d0 0.0061 -0.0053 -0.0001 0.0024 0.0076 -0.0077 -0.0012 0.0028 -0.0013 -0.0061 + 115 H2B 3d1+ -0.0013 0.0019 0.0023 -0.0036 -0.0134 0.0211 -0.0085 0.0007 -0.0162 -0.0049 + 116 H2B 3d2+ -0.0065 0.0069 0.0018 -0.0001 0.0005 -0.0011 0.0065 -0.0063 0.0144 0.0066 + + Von Neumann Entropy (Root 1) = 0.30946 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0005 2.0005 0.5374 0.5611 0.5611 0.5374 + 2s 1.7873 1.7873 0.0352 0.0346 0.0346 0.0352 + 2px 1.2026 1.2026 0.0063 0.0061 0.0061 0.0063 + 2pz 1.6557 1.6557 0.0462 0.0486 0.0486 0.0462 + 2py 1.8943 1.8943 0.0467 0.0523 0.0523 0.0467 + 3s 0.0108 0.0108 -0.0013 -0.0009 -0.0009 -0.0013 + 3px -0.0128 -0.0128 -0.0001 -0.0002 -0.0002 -0.0001 + 3pz 0.0015 0.0015 0.0062 0.0067 0.0067 0.0062 + 3py 0.0008 0.0008 0.0003 0.0011 0.0011 0.0003 + 4s -0.0008 -0.0008 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0083 0.0083 0.0017 0.0018 0.0018 0.0017 + 3d1+ 0.0156 0.0156 0.0043 0.0046 0.0046 0.0043 + 3d0 0.0025 0.0025 0.0031 0.0031 0.0031 0.0031 + 3d1- 0.0035 0.0035 0.0019 0.0018 0.0018 0.0019 + 3d2- 0.0004 0.0004 0.0048 0.0047 0.0047 0.0048 + 4px -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 + 4pz 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 + 4py 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 + 4d2+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 + 4d1+ -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 + 4d0 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 + 4d1- 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 + 4d2- 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 + 4f3+ 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 + 4f0 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 + 4f1- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 + 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 + Total 8.5820 8.5820 0.6928 0.7252 0.7252 0.6928 + + N-E -0.5820 -0.5820 0.3072 0.2748 0.2748 0.3072 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 3.1688 Total= 3.1688 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -8.3814 XY= -0.1895 XZ= 0.0000 YY= -16.9999 + YZ= 0.0000 ZZ= -12.8063 + In traceless form (Debye*Ang) + XX= 6.5216 XY= -0.2842 XZ= 0.0000 YY= -6.4060 + YZ= 0.0000 ZZ= -0.1156 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + O1 O2 H1A H1B H2A H2B + Nuclear 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -8.6609 -8.6609 -0.6629 -0.6762 -0.6762 -0.6629 + + Total -0.6609 -0.6609 0.3371 0.3238 0.3238 0.3371 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + O1 H1A 1.000 | O2 H2B 1.000 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 7.661 lone pair electrons. + NBO located 4.000 electrons involved in 2 bonds. + The remaining 4.339 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:48:33 2016 /rc=0 --- +--- Module rasscf spent 19 seconds +--- Start Module: caspt2 at Fri Oct 7 14:48:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 14:48:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### User changed nr of frozen orbitals. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + + ****************** WARNING ******************** + Default frozen orbitals as max of non valence + orbitals and orbitals frozen in the CASSCF is + overwritten by user input. This if of course + O.K., but may give problems to inexperienced + users, hence this warning. +Default values: 2 + *********************************************** + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 8 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 4 + Number of active orbitals 10 + Number of secondary orbitals 100 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 13860 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 2 + Inactive orbitals 4 + Active orbitals 10 + Secondary orbitals 100 + Deleted orbitals 0 + Number of basis functions 116 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: NON-STANDARD IPEA + Non-standard "IP-EA" denominator shift IPEAshift= 0.00000000 + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 2459400 + MKRHS : 826492 + SIGMA : 1049622 + DIADNS: 1100000 + PRPCTL: 2195625 + Available workspace: 262094973 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 1181520 + After reduction: 1180080 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 -0.002768 -0.001970 -0.021001 -0.100327 -0.011625 -0.054548 -0.089741 -0.115048 -0.397029 0.056851 + 2 -0.003082 -0.002228 -0.022021 -0.105881 -0.012159 -0.055108 -0.090285 -0.116004 -0.406768 0.015584 + 3 -0.003101 -0.002232 -0.022141 -0.106413 -0.012166 -0.055161 -0.090368 -0.115948 -0.407530 0.004841 + 4 -0.003117 -0.002247 -0.022094 -0.106188 -0.012137 -0.055125 -0.090301 -0.115860 -0.407070 0.001573 + 5 -0.003119 -0.002249 -0.022082 -0.106149 -0.012130 -0.055120 -0.090298 -0.115858 -0.407005 0.000532 + 6 -0.003119 -0.002249 -0.022084 -0.106161 -0.012132 -0.055126 -0.090308 -0.115870 -0.407049 0.000171 + 7 -0.003119 -0.002250 -0.022085 -0.106164 -0.012132 -0.055127 -0.090307 -0.115871 -0.407055 0.000060 + 8 -0.003119 -0.002250 -0.022085 -0.106163 -0.012132 -0.055126 -0.090306 -0.115870 -0.407051 0.000019 + 9 -0.003119 -0.002250 -0.022085 -0.106163 -0.012132 -0.055126 -0.090306 -0.115870 -0.407050 0.000006 + 10 -0.003119 -0.002250 -0.022085 -0.106163 -0.012132 -0.055126 -0.090306 -0.115870 -0.407051 0.000002 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -152.1753379197 + E2 (Non-variational): -0.4070505955 + E2 (Variational): -0.4070505580 + Total energy: -152.5823884777 + Residual norm: 0.0000006715 + Reference weight: 0.91797 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0772105578 + One Inactive Excited: -0.1995888280 + Two Inactive Excited: -0.1302512096 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0005 2.0005 0.5335 0.5586 0.5586 0.5335 + 2s 1.7771 1.7771 0.0354 0.0341 0.0341 0.0354 + 2px 1.1929 1.1929 0.0072 0.0066 0.0066 0.0072 + 2pz 1.6366 1.6366 0.0475 0.0492 0.0492 0.0475 + 2py 1.8816 1.8816 0.0479 0.0531 0.0531 0.0479 + 3s 0.0160 0.0160 -0.0008 -0.0012 -0.0012 -0.0008 + 3px -0.0091 -0.0091 -0.0001 -0.0002 -0.0002 -0.0001 + 3pz 0.0093 0.0093 0.0064 0.0069 0.0069 0.0064 + 3py 0.0041 0.0041 0.0006 0.0014 0.0014 0.0006 + 4s 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0121 0.0121 0.0019 0.0018 0.0018 0.0019 + 3d1+ 0.0192 0.0192 0.0045 0.0045 0.0045 0.0045 + 3d0 0.0072 0.0072 0.0032 0.0032 0.0032 0.0032 + 3d1- 0.0083 0.0083 0.0020 0.0019 0.0019 0.0020 + 3d2- 0.0051 0.0051 0.0049 0.0048 0.0048 0.0049 + 4px 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 + 4pz 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 + 4py 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 + 4d2+ 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 + 4d1+ 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 + 4d0 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 + 4d1- 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 + 4d2- 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 + 4f3+ 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 + 4f2+ 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 + 4f1+ 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 + 4f0 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 + 4f1- 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 + 4f2- 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 + 4f3- 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 + Total 8.5812 8.5812 0.6941 0.7247 0.7247 0.6941 + + N-E -0.5812 -0.5812 0.3059 0.2753 0.2753 0.3059 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 3.1344 Total= 3.1344 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -8.4879 XY= -0.1505 XZ= 0.0000 YY= -17.1273 + YZ= 0.0000 ZZ= -12.9270 + In traceless form (Debye*Ang) + XX= 6.5393 XY= -0.2257 XZ= 0.0000 YY= -6.4199 + YZ= 0.0000 ZZ= -0.1194 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -152.58238848 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 67.17 6.39 + CASPT2 equations 350.78 25.58 + Properties 10.84 1.01 + Gradient/MS coupling 0.00 0.00 + Total time 428.79 32.98 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 1 ( 1:1: 1/ 1) 2222000000 0.981929 0.964185 + 66 ( 2:1: 1/ 11) u2d2ud0000 0.077752 0.006045 + 250 ( 3:1: 5/ 3) 2u2d00ud00 -0.062506 0.003907 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 13860 2727505 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 14:49:11 2016 /rc=0 --- +--- Module caspt2 spent 37 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:49:11 2016 /rc=0 --- +--- Module auto spent 1 minute and 19 seconds diff --git a/test/examples/test906.input.out b/test/examples/test906.input.out new file mode 100644 index 0000000000000000000000000000000000000000..2df1b99afcc172990512e98ad9723399f68028b4 --- /dev/null +++ b/test/examples/test906.input.out @@ -0,0 +1,1446 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test906 + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test906.25375 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 16:00:33 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Pkthre + 1.0D-11 + Basis set + O.ANO-S...3s2p1d. + O1 .00000000 -4.00000000 .00000000 + O2 .00000000 4.00000000 .00000000 + End of basis + Basis set + H.ANO-S...2s1p. + H1A 1.43354233 -4.00000000 .95295406 + H1B -1.43354233 -4.00000000 .95295406 + H2A 1.43354233 4.00000000 .95295406 + H2B -1.43354233 4.00000000 .95295406 + End of basis + NOGUess + >>COPY $MOLCAS/Test/input/test906.InpOrb INPORB + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &RASSCF &END + Title + A couple of water molecules + Lumorb + Nactel + 8 0 0 + Spin + 1 + Inactive + 6 + Ras2 + 10 + CIOnly + CIRoots + 5 5 + 1 2 3 4 5 + 1 0 0 0 0 + >COPY $Project.JobIph JOB001 + >COPY $Project.JobIph JOB002 + >COPY $Project.JobIph JOB003 + >COPY $Project.JobIph JOB004 + >COPY $Project.JobIph JOB005 + &RASSI &END + Nrofjobiphs + 5 1 1 1 1 1 + 1 + 2 + 3 + 4 + 5 + >>RM JOB001 + >>RM JOB002 + >>RM JOB003 + >>RM JOB004 + >>RM JOB005 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 16:00:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 16:00:34 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O1 0.000000 -4.000000 0.000000 0.000000 -2.116709 0.000000 + 2 O2 0.000000 4.000000 0.000000 0.000000 2.116709 0.000000 + 3 H1A 1.433542 -4.000000 0.952954 0.758598 -2.116709 0.504282 + 4 H1B -1.433542 -4.000000 0.952954 -0.758598 -2.116709 0.504282 + 5 H2A 1.433542 4.000000 0.952954 0.758598 2.116709 0.504282 + 6 H2B -1.433542 4.000000 0.952954 -0.758598 2.116709 0.504282 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O1 2 O2 3 H1A 4 H1B 5 H2A 6 H2B + 1 O1 0.000000 + 2 O2 8.000000 0.000000 + 3 H1A 1.721385 8.183102 0.000000 + 4 H1B 1.721385 8.183102 2.867085 0.000000 + 5 H2A 8.183102 1.721385 8.000000 8.498245 0.000000 + 6 H2B 8.183102 1.721385 8.498245 8.000000 2.867085 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O1 2 O2 3 H1A 4 H1B 5 H2A 6 H2B + 1 O1 0.000000 + 2 O2 4.233418 0.000000 + 3 H1A 0.910918 4.330311 0.000000 + 4 H1B 0.910918 4.330311 1.517196 0.000000 + 5 H2A 4.330311 0.910918 4.233418 4.497078 0.000000 + 6 H2B 4.330311 0.910918 4.497078 4.233418 1.517196 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 3 H1A 1 O1 4 H1B 112.77 + 5 H2A 2 O2 6 H2B 112.77 + 1 O1 3 H1A 4 H1B 33.61 + 1 O1 4 H1B 3 H1A 33.61 + 2 O2 5 H2A 6 H2B 33.61 + 2 O2 6 H2B 5 H2A 33.61 + + + Nuclear Potential Energy 31.68309883 au + + + Basis set specifications : + Symmetry species a + Basis functions 48 + +--- Stop Module: seward at Fri Oct 7 16:00:36 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 16:00:36 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 16:00:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:00:34 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O1 0.00000 -2.11671 0.00000 + 2 O2 0.00000 2.11671 0.00000 + 3 H1A 0.75860 -2.11671 0.50428 + 4 H1B -0.75860 -2.11671 0.50428 + 5 H2A 0.75860 2.11671 0.50428 + 6 H2B -0.75860 2.11671 0.50428 + -------------------------------------------- + Nuclear repulsion energy = 31.683099 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 10 + Number of secondary orbitals 32 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 6 + Active orbitals 10 + RAS1 orbitals 0 + RAS2 orbitals 10 + RAS3 orbitals 0 + Secondary orbitals 32 + Deleted orbitals 0 + Number of basis functions 48 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 13860 + Number of determinants 22155 + Number of root(s) required 5 + Root chosen for geometry opt. 1 + CI roots used 1 2 3 4 5 + weights 1.000 0.000 0.000 0.000 0.000 + highest root included in the CI 5 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + CI only, no orbital optimization will be done. + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 0 0 -152.17478272 0.00E+00 0.00E+00 16 22 1 0.28E-03* 0.00 0.00 SX NO 1.53 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -152.174783 + conf/sym 1111111111 Coeff Weight + 1 2222000000 0.98256 0.96542 + 76 ud22ud0000 0.06758 0.00457 + 235 22ud00ud00 0.06441 0.00415 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -151.527368 + conf/sym 1111111111 Coeff Weight + 3 22u2d00000 0.28387 0.08058 + 16 222u0d0000 -0.22303 0.04974 + 20 222u00000d -0.49398 0.24402 + 24 22u20000d0 -0.76472 0.58479 + + printout of CI-coefficients larger than 0.05 for root 3 + energy= -151.526097 + conf/sym 1111111111 Coeff Weight + 2 222ud00000 -0.28227 0.07968 + 19 222u0000d0 0.76632 0.58724 + 21 22u20d0000 0.22093 0.04881 + 25 22u200000d 0.49354 0.24358 + + printout of CI-coefficients larger than 0.05 for root 4 + energy= -151.387605 + conf/sym 1111111111 Coeff Weight + 4 2u22d00000 -0.25880 0.06698 + 29 2u220000d0 0.77684 0.60348 + 31 u2220d0000 0.19356 0.03747 + 35 u22200000d 0.49045 0.24054 + 79 ud22u000d0 -0.07129 0.00508 + 357 02220u00d0 0.05013 0.00251 + + printout of CI-coefficients larger than 0.05 for root 5 + energy= -151.386765 + conf/sym 1111111111 Coeff Weight + 5 u222d00000 -0.25858 0.06686 + 26 2u220d0000 0.19292 0.03722 + 30 2u2200000d 0.48942 0.23953 + 34 u2220000d0 0.77775 0.60490 + 74 2022u000d0 -0.05078 0.00258 + 84 0222u000d0 -0.05006 0.00251 + 342 ud220u00d0 0.07040 0.00496 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.982475 1.982454 1.982448 1.982480 0.018387 0.018344 0.016687 0.016655 0.000027 0.000042 + + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.982938 1.982884 1.299339 1.676110 0.015809 0.014820 0.012633 0.011972 0.695418 0.308077 + + + Natural orbitals and occupation numbers for root 3 + sym 1: 1.982859 1.982846 1.677237 1.298219 0.015834 0.014894 0.011979 0.012550 0.696662 0.306920 + + + Natural orbitals and occupation numbers for root 4 + sym 1: 1.687824 1.286668 1.981049 1.981126 0.015380 0.013657 0.017046 0.016902 0.707574 0.292774 + + + Natural orbitals and occupation numbers for root 5 + sym 1: 1.288127 1.687526 1.980990 1.981022 0.014203 0.014674 0.017108 0.016980 0.706932 0.292440 + + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 10 + Number of secondary orbitals 32 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 6 + Active orbitals 10 + RAS1 orbitals 0 + RAS2 orbitals 10 + RAS3 orbitals 0 + Secondary orbitals 32 + Deleted orbitals 0 + Number of basis functions 48 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 13860 + Number of determinants 22155 + Number of root(s) required 5 + CI roots used 1 2 3 4 5 + weights 1.000 0.000 0.000 0.000 0.000 + highest root included in the CI 5 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -152.17478272 + RASSCF energy for state 1 -152.17478272 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.000E+00 + Max non-diagonal density matrix element 0.000E+00 + Maximum BLB matrix element 0.280E-03 + (orbital pair 16, 22 in symmetry 1) + Norm of electronic gradient 0.711E-03 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -152.17478272 + RASSCF root number 2 Total energy = -151.52736765 + RASSCF root number 3 Total energy = -151.52609667 + RASSCF root number 4 Total energy = -151.38760548 + RASSCF root number 5 Total energy = -151.38676483 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9825 1.9825 1.9825 1.9825 + + 1 O1 1s -0.3982 0.9179 -0.0048 0.0081 0.0004 -0.0009 0.0359 -0.0332 -0.0011 0.0004 + 2 O1 2s -0.0010 0.0024 0.3855 -0.7420 0.0006 -0.0036 -0.0666 0.0753 0.0025 -0.0008 + 3 O1 3s -0.0002 0.0006 -0.0013 -0.0009 0.0010 -0.0032 0.0752 -0.0674 -0.0022 0.0009 + 4 O1 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0118 -0.4449 0.4412 + 5 O1 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0020 0.0774 -0.0818 + 6 O1 2py 0.0000 0.0000 0.0021 0.0008 0.6707 0.6827 0.0014 -0.0036 -0.0001 0.0000 + 7 O1 3py 0.0000 0.0000 0.0012 0.0028 0.0178 0.0270 -0.0016 -0.0047 -0.0001 0.0000 + 8 O1 2pz 0.0002 -0.0004 -0.2176 0.4158 0.0039 -0.0014 -0.4806 0.4710 0.0154 -0.0055 + 9 O1 3pz 0.0002 -0.0004 -0.0111 0.0224 0.0015 -0.0016 0.0290 -0.0256 -0.0008 0.0003 + 10 O1 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 + 11 O1 3d1- 0.0000 0.0000 0.0002 0.0000 0.0150 0.0155 0.0001 -0.0004 0.0000 0.0000 + 12 O1 3d0 0.0000 -0.0001 -0.0060 0.0116 0.0002 0.0001 -0.0133 0.0130 0.0004 -0.0002 + 13 O1 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0007 -0.0257 0.0253 + 14 O1 3d2+ -0.0001 0.0002 0.0009 -0.0020 0.0004 0.0000 -0.0080 0.0082 0.0003 -0.0001 + 15 O2 1s 0.9178 0.3982 -0.0085 -0.0039 0.0004 0.0009 0.0350 0.0341 0.0008 0.0005 + 16 O2 2s 0.0024 0.0011 0.7391 0.3910 0.0006 0.0036 -0.0645 -0.0771 -0.0019 -0.0010 + 17 O2 3s 0.0006 0.0003 -0.0005 0.0015 0.0010 0.0032 0.0733 0.0695 0.0016 0.0011 + 18 O2 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0134 0.4460 0.4400 + 19 O2 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0023 -0.0776 -0.0816 + 20 O2 2py 0.0000 0.0000 -0.0012 0.0018 -0.6707 0.6827 -0.0013 -0.0037 -0.0001 0.0000 + 21 O2 3py 0.0000 0.0000 0.0006 0.0030 -0.0178 0.0270 0.0018 -0.0046 -0.0001 0.0000 + 22 O2 2pz -0.0004 -0.0002 -0.4155 -0.2181 0.0038 0.0014 -0.4676 -0.4840 -0.0116 -0.0070 + 23 O2 3pz -0.0004 -0.0001 -0.0219 -0.0121 0.0015 0.0016 0.0283 0.0264 0.0006 0.0004 + 24 O2 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 + 25 O2 3d1- 0.0000 0.0000 -0.0001 0.0001 -0.0150 0.0155 -0.0001 -0.0004 0.0000 0.0000 + 26 O2 3d0 -0.0001 0.0000 -0.0116 -0.0061 0.0002 -0.0001 -0.0130 -0.0134 -0.0003 -0.0002 + 27 O2 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0008 0.0258 0.0253 + 28 O2 3d2+ 0.0002 0.0001 0.0019 0.0011 0.0004 0.0000 -0.0077 -0.0084 -0.0002 -0.0001 + 29 H1A 1s 0.0007 -0.0016 0.0108 -0.0163 -0.0023 0.0051 -0.2248 0.2112 -0.2602 0.2767 + 30 H1A 2s 0.0000 0.0000 -0.0025 0.0094 -0.0020 0.0032 0.0383 -0.0456 0.0475 -0.0399 + 31 H1A 2px -0.0003 0.0008 -0.0058 0.0100 0.0006 -0.0011 0.0364 -0.0338 0.0188 -0.0208 + 32 H1A 2py 0.0000 0.0000 0.0000 -0.0005 0.0323 0.0311 0.0002 0.0005 0.0003 0.0001 + 33 H1A 2pz -0.0002 0.0005 -0.0136 0.0246 0.0004 -0.0006 0.0023 -0.0013 0.0222 -0.0233 + 34 H1B 1s 0.0007 -0.0016 0.0108 -0.0163 -0.0023 0.0051 -0.2151 0.1971 0.2736 -0.2818 + 35 H1B 2s 0.0000 0.0000 -0.0025 0.0094 -0.0020 0.0032 0.0368 -0.0430 -0.0503 0.0407 + 36 H1B 2px 0.0003 -0.0008 0.0058 -0.0100 -0.0006 0.0011 -0.0356 0.0327 0.0210 -0.0217 + 37 H1B 2py 0.0000 0.0000 0.0000 -0.0005 0.0323 0.0311 0.0002 0.0005 -0.0003 -0.0001 + 38 H1B 2pz -0.0002 0.0005 -0.0136 0.0246 0.0004 -0.0006 0.0015 -0.0001 -0.0223 0.0233 + 39 H2A 1s -0.0015 -0.0007 0.0182 0.0072 -0.0023 -0.0051 -0.2169 -0.2181 0.2626 0.2753 + 40 H2A 2s 0.0000 0.0000 -0.0074 -0.0063 -0.0020 -0.0032 0.0366 0.0468 -0.0479 -0.0396 + 41 H2A 2px 0.0008 0.0003 -0.0105 -0.0049 0.0006 0.0011 0.0353 0.0348 -0.0191 -0.0207 + 42 H2A 2py 0.0000 0.0000 -0.0003 -0.0004 -0.0323 0.0311 -0.0002 0.0005 0.0003 -0.0001 + 43 H2A 2pz 0.0005 0.0002 -0.0252 -0.0125 0.0004 0.0006 0.0021 0.0014 -0.0223 -0.0232 + 44 H2B 1s -0.0016 -0.0007 0.0181 0.0072 -0.0023 -0.0051 -0.2118 -0.2020 -0.2726 -0.2818 + 45 H2B 2s 0.0000 0.0000 -0.0074 -0.0063 -0.0020 -0.0032 0.0360 0.0439 0.0501 0.0407 + 46 H2B 2px -0.0008 -0.0003 0.0105 0.0049 -0.0006 -0.0011 -0.0349 -0.0336 -0.0208 -0.0217 + 47 H2B 2py 0.0000 0.0000 -0.0003 -0.0004 -0.0323 0.0311 -0.0002 0.0005 -0.0003 0.0001 + 48 H2B 2pz 0.0005 0.0002 -0.0252 -0.0125 0.0004 0.0006 0.0016 0.0001 0.0223 0.0233 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0183 0.0183 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s -0.0902 0.0860 0.0000 0.0000 0.0943 0.1149 0.0000 -0.0193 0.0000 0.0000 + 2 O1 2s -0.6975 0.6724 -0.0001 0.0001 0.6650 0.7983 -0.0001 -0.1453 0.0000 0.0000 + 3 O1 3s 0.0098 -0.0282 0.0000 0.0000 0.3068 0.3630 0.0000 -0.0557 0.0000 0.0000 + 4 O1 2px -0.0001 0.0001 0.6719 -0.6702 0.0000 0.0000 -1.0073 0.0003 0.9957 -1.3746 + 5 O1 3px 0.0000 0.0000 -0.2499 0.2594 0.0000 0.0000 -1.2016 0.0004 1.2302 -1.6848 + 6 O1 2py 0.0021 0.0057 0.0000 0.0000 0.0312 -0.0325 0.0000 0.0101 0.0000 0.0000 + 7 O1 3py 0.0028 0.0129 0.0000 0.0000 -0.0151 0.0773 -0.0002 -0.6872 0.0000 0.0000 + 8 O1 2pz -0.4955 0.4845 0.0000 0.0000 0.1305 0.1855 0.0000 -0.0619 0.0000 0.0000 + 9 O1 3pz 0.2300 -0.2518 0.0000 0.0000 0.3047 0.3952 -0.0001 -0.1281 0.0000 0.0000 + 10 O1 3d2- 0.0000 0.0000 -0.0003 0.0002 0.0000 0.0000 0.0008 0.0000 0.0013 0.0009 + 11 O1 3d1- 0.0000 0.0000 0.0000 0.0000 0.0005 0.0003 0.0000 -0.0033 0.0000 0.0000 + 12 O1 3d0 -0.0426 0.0416 0.0000 0.0000 0.0005 -0.0005 0.0000 0.0010 0.0000 0.0000 + 13 O1 3d1+ 0.0000 0.0000 0.1067 -0.1065 0.0000 0.0000 -0.1018 0.0000 0.0096 -0.0509 + 14 O1 3d2+ -0.0379 0.0364 0.0000 0.0000 0.0315 0.0341 0.0000 0.0035 0.0000 0.0000 + 15 O2 1s -0.0910 -0.0851 0.0000 0.0000 0.0943 -0.1149 0.0000 -0.0193 0.0000 0.0000 + 16 O2 2s -0.7042 -0.6654 -0.0001 -0.0001 0.6651 -0.7983 -0.0001 -0.1453 0.0000 0.0001 + 17 O2 3s 0.0101 0.0281 0.0000 0.0000 0.3068 -0.3629 0.0000 -0.0557 0.0000 0.0000 + 18 O2 2px -0.0001 -0.0001 0.6767 0.6654 0.0000 0.0000 -1.0072 0.0004 0.9957 1.3745 + 19 O2 3px 0.0000 0.0000 -0.2518 -0.2576 0.0000 0.0000 -1.2016 0.0005 1.2302 1.6848 + 20 O2 2py -0.0021 0.0057 0.0000 0.0000 -0.0312 -0.0325 0.0000 -0.0101 0.0000 0.0000 + 21 O2 3py -0.0027 0.0129 0.0000 0.0000 0.0151 0.0773 0.0002 0.6872 0.0000 0.0000 + 22 O2 2pz -0.5003 -0.4795 -0.0001 -0.0001 0.1305 -0.1855 -0.0001 -0.0619 0.0000 0.0000 + 23 O2 3pz 0.2325 0.2496 0.0000 0.0000 0.3047 -0.3952 -0.0001 -0.1281 0.0000 0.0001 + 24 O2 3d2- 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 -0.0008 0.0000 -0.0013 0.0009 + 25 O2 3d1- 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0003 0.0000 0.0033 0.0000 0.0000 + 26 O2 3d0 -0.0430 -0.0412 0.0000 0.0000 0.0005 0.0005 0.0000 0.0010 0.0000 0.0000 + 27 O2 3d1+ 0.0000 0.0000 0.1074 0.1058 0.0000 0.0000 -0.1018 0.0000 0.0096 0.0509 + 28 O2 3d2+ -0.0382 -0.0360 0.0000 0.0000 0.0315 -0.0341 0.0000 0.0035 0.0000 0.0000 + 29 H1A 1s 0.5555 -0.5303 -0.5686 0.5609 -0.4116 -0.5540 2.0968 0.1259 -1.3864 2.2650 + 30 H1A 2s -0.1030 0.1226 0.1718 -0.1802 -0.3522 -0.4369 1.5766 0.0364 -0.4280 1.1429 + 31 H1A 2px -0.0988 0.0938 0.0442 -0.0449 0.0841 0.0968 -0.1863 -0.0059 0.0977 -0.1760 + 32 H1A 2py -0.0008 -0.0018 0.0006 0.0002 0.0020 -0.0117 0.0082 0.0658 0.0067 0.0009 + 33 H1A 2pz 0.0245 -0.0253 0.0273 -0.0266 0.0423 0.0471 -0.1611 -0.0017 0.0446 -0.1061 + 34 H1B 1s 0.5554 -0.5302 0.5687 -0.5610 -0.4115 -0.5539 -2.0967 0.1273 1.3864 -2.2650 + 35 H1B 2s -0.1030 0.1226 -0.1719 0.1803 -0.3521 -0.4368 -1.5766 0.0373 0.4279 -1.1430 + 36 H1B 2px 0.0988 -0.0938 0.0443 -0.0449 -0.0841 -0.0968 -0.1863 0.0061 0.0977 -0.1759 + 37 H1B 2py -0.0008 -0.0018 -0.0006 -0.0002 0.0020 -0.0117 -0.0082 0.0659 -0.0067 -0.0009 + 38 H1B 2pz 0.0245 -0.0253 -0.0273 0.0266 0.0423 0.0471 0.1611 -0.0018 -0.0446 0.1061 + 39 H2A 1s 0.5608 0.5247 -0.5725 -0.5568 -0.4116 0.5540 2.0967 0.1258 -1.3865 -2.2650 + 40 H2A 2s -0.1042 -0.1216 0.1731 0.1790 -0.3522 0.4369 1.5765 0.0362 -0.4280 -1.1429 + 41 H2A 2px -0.0997 -0.0928 0.0446 0.0446 0.0841 -0.0968 -0.1863 -0.0059 0.0977 0.1759 + 42 H2A 2py 0.0008 -0.0018 -0.0006 0.0002 -0.0020 -0.0117 -0.0082 -0.0658 -0.0067 0.0009 + 43 H2A 2pz 0.0248 0.0251 0.0274 0.0264 0.0423 -0.0471 -0.1611 -0.0017 0.0446 0.1061 + 44 H2B 1s 0.5607 0.5245 0.5727 0.5570 -0.4115 0.5539 -2.0966 0.1274 1.3865 2.2649 + 45 H2B 2s -0.1042 -0.1215 -0.1731 -0.1791 -0.3522 0.4368 -1.5766 0.0374 0.4280 1.1430 + 46 H2B 2px 0.0997 0.0928 0.0446 0.0446 -0.0841 0.0968 -0.1863 0.0061 0.0977 0.1760 + 47 H2B 2py 0.0008 -0.0018 0.0006 -0.0002 -0.0020 -0.0117 0.0082 -0.0659 0.0067 -0.0009 + 48 H2B 2pz 0.0248 0.0251 -0.0275 -0.0264 0.0423 -0.0471 0.1611 -0.0018 -0.0446 -0.1061 + + + Orbital 21 22 23 24 25 26 27 28 29 30 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s 0.0462 -0.0437 0.0000 0.0060 -0.0006 -0.0015 0.0000 0.0000 0.0027 -0.0013 + 2 O1 2s 0.4377 -0.4078 -0.0002 -0.0227 -0.0562 -0.0543 0.0000 0.0000 0.0221 -0.0161 + 3 O1 3s 0.0416 -0.0526 -0.0001 0.0787 -0.2420 -0.2621 0.0000 0.0000 0.0199 -0.0241 + 4 O1 2px 0.0000 -0.0002 0.5991 0.0002 0.0000 0.0000 -0.0158 0.0357 0.0000 0.0000 + 5 O1 3px 0.0000 -0.0003 0.7190 0.0002 0.0000 0.0000 -0.0213 0.0508 0.0000 0.0000 + 6 O1 2py -0.0151 0.0077 0.0000 -0.0513 -0.0181 0.0182 0.0000 0.0000 0.5272 0.5572 + 7 O1 3py -0.1106 0.3852 0.0003 -0.7415 -0.0096 0.0464 0.0000 0.0000 0.2982 0.4160 + 8 O1 2pz 0.2903 -0.2586 -0.0001 -0.0866 0.3342 0.3538 0.0000 0.0000 0.0314 -0.0187 + 9 O1 3pz 0.6382 -0.5882 -0.0002 -0.2100 0.3153 0.3607 0.0000 0.0000 0.0380 -0.0379 + 10 O1 3d2- 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 -0.1418 -0.1469 0.0000 0.0000 + 11 O1 3d1- 0.0015 0.0030 0.0000 0.0012 0.0039 -0.0045 0.0000 0.0000 -0.2034 -0.2202 + 12 O1 3d0 0.0105 -0.0076 0.0000 -0.0143 -0.0971 -0.1001 0.0000 0.0000 -0.0138 0.0160 + 13 O1 3d1+ 0.0000 0.0000 0.1005 0.0000 0.0000 0.0000 -0.0060 0.0091 0.0000 0.0000 + 14 O1 3d2+ -0.0350 0.0360 0.0000 0.0308 0.0608 0.0543 0.0000 0.0000 -0.0095 0.0077 + 15 O2 1s 0.0462 0.0437 0.0000 -0.0060 -0.0006 0.0015 0.0000 0.0000 0.0027 0.0013 + 16 O2 2s 0.4376 0.4079 0.0003 0.0227 -0.0562 0.0543 0.0000 0.0000 0.0221 0.0161 + 17 O2 3s 0.0416 0.0526 0.0001 -0.0787 -0.2420 0.2621 0.0000 0.0000 0.0199 0.0241 + 18 O2 2px -0.0001 0.0002 -0.5991 -0.0002 0.0000 0.0000 -0.0158 -0.0357 0.0000 0.0000 + 19 O2 3px -0.0002 0.0002 -0.7191 -0.0002 0.0000 0.0000 -0.0213 -0.0508 0.0000 0.0000 + 20 O2 2py 0.0151 0.0077 0.0000 -0.0513 0.0181 0.0182 0.0000 0.0000 -0.5272 0.5572 + 21 O2 3py 0.1105 0.3852 0.0003 -0.7415 0.0096 0.0464 0.0000 0.0000 -0.2982 0.4160 + 22 O2 2pz 0.2903 0.2586 0.0001 0.0866 0.3342 -0.3538 0.0000 0.0000 0.0314 0.0187 + 23 O2 3pz 0.6381 0.5883 0.0003 0.2101 0.3153 -0.3607 0.0000 0.0000 0.0380 0.0379 + 24 O2 3d2- 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 0.1418 -0.1469 0.0000 0.0000 + 25 O2 3d1- -0.0015 0.0030 0.0000 0.0012 -0.0039 -0.0045 0.0000 0.0000 0.2034 -0.2202 + 26 O2 3d0 0.0105 0.0076 0.0000 0.0143 -0.0971 0.1001 0.0000 0.0000 -0.0138 -0.0160 + 27 O2 3d1+ 0.0000 0.0000 -0.1005 0.0000 0.0000 0.0000 -0.0060 -0.0091 0.0000 0.0000 + 28 O2 3d2+ -0.0350 -0.0360 0.0000 -0.0309 0.0608 -0.0543 0.0000 0.0000 -0.0095 -0.0077 + 29 H1A 1s -0.4332 0.3944 -1.6348 0.0514 0.0657 0.0650 0.0465 -0.1031 -0.0281 0.0306 + 30 H1A 2s 0.1765 -0.1433 -1.5141 -0.2586 0.0532 0.0972 0.0487 -0.0992 -0.0043 0.0341 + 31 H1A 2px -0.0259 0.0321 0.1293 0.0442 0.2902 0.2873 0.0047 -0.0044 0.0084 0.0023 + 32 H1A 2py 0.0161 -0.0197 0.0211 0.0319 0.0160 -0.0115 -0.4881 -0.4890 -0.5481 -0.5536 + 33 H1A 2pz -0.0107 -0.0053 0.1300 -0.0114 -0.3643 -0.3643 -0.0069 0.0078 -0.0186 0.0175 + 34 H1B 1s -0.4334 0.3930 1.6351 0.0522 0.0656 0.0649 -0.0465 0.1032 -0.0280 0.0307 + 35 H1B 2s 0.1761 -0.1446 1.5142 -0.2579 0.0532 0.0972 -0.0487 0.0992 -0.0043 0.0342 + 36 H1B 2px 0.0259 -0.0322 0.1293 -0.0441 -0.2902 -0.2873 0.0047 -0.0044 -0.0084 -0.0023 + 37 H1B 2py 0.0161 -0.0197 -0.0211 0.0319 0.0160 -0.0115 0.4881 0.4890 -0.5481 -0.5536 + 38 H1B 2pz -0.0106 -0.0052 -0.1300 -0.0115 -0.3643 -0.3643 0.0069 -0.0078 -0.0187 0.0175 + 39 H2A 1s -0.4330 -0.3944 1.6347 -0.0514 0.0657 -0.0650 0.0465 0.1031 -0.0281 -0.0306 + 40 H2A 2s 0.1764 0.1435 1.5142 0.2586 0.0532 -0.0973 0.0487 0.0992 -0.0043 -0.0341 + 41 H2A 2px -0.0259 -0.0321 -0.1293 -0.0442 0.2902 -0.2873 0.0047 0.0044 0.0084 -0.0023 + 42 H2A 2py -0.0161 -0.0197 0.0210 0.0319 -0.0160 -0.0115 0.4881 -0.4890 0.5481 -0.5536 + 43 H2A 2pz -0.0107 0.0053 -0.1300 0.0114 -0.3643 0.3643 -0.0069 -0.0078 -0.0186 -0.0175 + 44 H2B 1s -0.4334 -0.3932 -1.6352 -0.0522 0.0656 -0.0649 -0.0465 -0.1031 -0.0280 -0.0307 + 45 H2B 2s 0.1761 0.1446 -1.5142 0.2579 0.0532 -0.0972 -0.0487 -0.0992 -0.0043 -0.0342 + 46 H2B 2px 0.0259 0.0322 -0.1293 0.0441 -0.2902 0.2873 0.0047 0.0044 -0.0084 0.0023 + 47 H2B 2py -0.0161 -0.0197 -0.0211 0.0319 -0.0160 -0.0115 -0.4881 0.4890 0.5481 -0.5536 + 48 H2B 2pz -0.0106 0.0052 0.1300 0.0115 -0.3643 0.3643 0.0069 0.0078 -0.0187 -0.0175 + + + Orbital 31 32 33 34 35 36 37 38 39 40 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s 0.0542 0.0620 0.0000 0.0000 -0.2652 0.2633 0.0000 0.0000 0.0305 0.0582 + 2 O1 2s 0.5292 0.5761 0.0000 0.0000 -1.3979 1.3788 0.0000 0.0000 0.2024 0.3930 + 3 O1 3s 0.9395 0.9577 0.0000 0.0000 -0.3872 0.3674 0.0000 0.0000 0.1529 0.2952 + 4 O1 2px 0.0001 0.0000 -0.8745 0.9255 0.0000 0.0000 0.8584 -0.9286 0.0000 0.0000 + 5 O1 3px 0.0001 0.0001 -0.8794 0.9471 0.0000 0.0000 0.2409 -0.3322 0.0000 0.0000 + 6 O1 2py -0.0135 0.0118 0.0000 0.0000 -0.0025 -0.0006 0.0000 0.0000 -0.4230 0.4537 + 7 O1 3py -0.0215 0.0193 0.0000 0.0000 -0.0159 -0.0470 0.0000 0.0000 -0.2976 0.3855 + 8 O1 2pz 0.4260 0.4460 0.0000 0.0000 -0.3324 0.3005 0.0000 0.0000 0.1129 0.2457 + 9 O1 3pz 0.3006 0.3246 0.0000 0.0000 0.0988 -0.1204 0.0000 0.0000 0.0662 0.1626 + 10 O1 3d2- 0.0000 0.0000 0.0032 0.0029 0.0000 0.0000 0.0134 0.0266 0.0000 0.0000 + 11 O1 3d1- 0.0167 -0.0153 0.0000 0.0000 0.0068 0.0475 0.0000 0.0000 -0.7570 0.7227 + 12 O1 3d0 -0.1620 -0.1689 0.0000 0.0000 0.0321 -0.0426 0.0000 0.0000 0.0949 0.2125 + 13 O1 3d1+ 0.0000 0.0000 -0.0690 0.0604 0.0000 0.0000 -0.2220 0.2476 0.0000 0.0000 + 14 O1 3d2+ -0.2020 -0.2055 0.0000 0.0000 0.3166 -0.3300 0.0000 0.0000 0.0517 0.1242 + 15 O2 1s 0.0542 -0.0620 0.0000 0.0000 -0.2651 -0.2634 0.0000 0.0000 0.0305 -0.0583 + 16 O2 2s 0.5290 -0.5763 0.0000 0.0000 -1.3977 -1.3790 0.0000 0.0000 0.2024 -0.3931 + 17 O2 3s 0.9392 -0.9580 0.0001 0.0000 -0.3871 -0.3674 0.0000 0.0000 0.1529 -0.2952 + 18 O2 2px 0.0001 -0.0001 -0.8744 -0.9255 0.0000 0.0000 0.8584 0.9286 0.0000 0.0000 + 19 O2 3px 0.0001 -0.0001 -0.8794 -0.9471 0.0000 0.0000 0.2409 0.3322 0.0000 0.0000 + 20 O2 2py 0.0135 0.0118 0.0000 0.0000 0.0025 -0.0006 0.0000 0.0000 0.4230 0.4537 + 21 O2 3py 0.0216 0.0193 0.0000 0.0000 0.0159 -0.0470 0.0000 0.0000 0.2976 0.3855 + 22 O2 2pz 0.4259 -0.4462 0.0000 0.0000 -0.3324 -0.3006 0.0000 0.0000 0.1129 -0.2458 + 23 O2 3pz 0.3005 -0.3247 0.0000 0.0000 0.0988 0.1204 0.0000 0.0000 0.0662 -0.1627 + 24 O2 3d2- 0.0000 0.0000 -0.0032 0.0029 0.0000 0.0000 -0.0134 0.0266 0.0000 0.0000 + 25 O2 3d1- -0.0167 -0.0153 0.0000 0.0000 -0.0068 0.0475 0.0000 0.0000 0.7570 0.7227 + 26 O2 3d0 -0.1620 0.1689 0.0000 0.0000 0.0321 0.0426 0.0000 0.0000 0.0949 -0.2125 + 27 O2 3d1+ 0.0000 0.0000 -0.0690 -0.0604 0.0000 0.0000 -0.2220 -0.2476 0.0000 0.0000 + 28 O2 3d2+ -0.2020 0.2055 0.0000 0.0000 0.3165 0.3300 0.0000 0.0000 0.0517 -0.1242 + 29 H1A 1s -0.5662 -0.6039 0.8881 -0.9756 0.4903 -0.4814 -1.1061 1.3277 -0.1412 -0.2895 + 30 H1A 2s -0.0790 -0.0948 0.3758 -0.4306 0.0739 -0.1264 -0.5505 0.7717 0.0069 0.0297 + 31 H1A 2px 0.0181 0.0296 0.3737 -0.3740 -0.6228 0.6134 0.6514 -0.6637 0.0631 0.1248 + 32 H1A 2py 0.0168 -0.0142 0.0071 0.0071 -0.0042 -0.0154 0.0023 0.0000 0.4862 -0.4919 + 33 H1A 2pz -0.2122 -0.2061 -0.6084 0.6168 -0.4095 0.4190 0.5443 -0.5608 -0.0205 -0.0597 + 34 H1B 1s -0.5661 -0.6037 -0.8881 0.9756 0.4902 -0.4813 1.1062 -1.3277 -0.1412 -0.2895 + 35 H1B 2s -0.0789 -0.0947 -0.3758 0.4306 0.0739 -0.1264 0.5505 -0.7717 0.0069 0.0297 + 36 H1B 2px -0.0181 -0.0296 0.3737 -0.3740 0.6228 -0.6134 0.6514 -0.6637 -0.0631 -0.1249 + 37 H1B 2py 0.0168 -0.0142 -0.0071 -0.0071 -0.0042 -0.0154 -0.0023 0.0000 0.4862 -0.4919 + 38 H1B 2pz -0.2123 -0.2062 0.6084 -0.6168 -0.4095 0.4190 -0.5444 0.5608 -0.0205 -0.0597 + 39 H2A 1s -0.5661 0.6041 0.8880 0.9756 0.4902 0.4814 -1.1061 -1.3277 -0.1412 0.2896 + 40 H2A 2s -0.0790 0.0948 0.3758 0.4306 0.0739 0.1264 -0.5505 -0.7717 0.0069 -0.0297 + 41 H2A 2px 0.0181 -0.0296 0.3736 0.3740 -0.6227 -0.6134 0.6514 0.6637 0.0631 -0.1249 + 42 H2A 2py -0.0168 -0.0142 -0.0071 0.0071 0.0042 -0.0154 -0.0023 0.0000 -0.4862 -0.4919 + 43 H2A 2pz -0.2121 0.2062 -0.6084 -0.6168 -0.4095 -0.4190 0.5443 0.5608 -0.0205 0.0597 + 44 H2B 1s -0.5658 0.6039 -0.8881 -0.9756 0.4902 0.4814 1.1061 1.3277 -0.1412 0.2896 + 45 H2B 2s -0.0788 0.0947 -0.3758 -0.4306 0.0739 0.1264 0.5505 0.7717 0.0069 -0.0297 + 46 H2B 2px -0.0181 0.0296 0.3736 0.3740 0.6227 0.6134 0.6514 0.6637 -0.0631 0.1249 + 47 H2B 2py -0.0168 -0.0142 0.0071 -0.0071 0.0042 -0.0154 0.0023 0.0000 -0.4862 -0.4919 + 48 H2B 2pz -0.2122 0.2063 0.6084 0.6168 -0.4095 -0.4190 -0.5444 -0.5608 -0.0205 0.0597 + + + Orbital 41 42 43 44 45 46 47 48 + Energy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 O1 1s 0.2095 -0.2167 0.0000 0.0000 0.0000 0.0000 -0.3313 0.3533 + 2 O1 2s 1.3371 -1.3715 0.0000 0.0000 0.0001 -0.0001 -2.0126 2.1434 + 3 O1 3s 0.8867 -0.8816 0.0000 0.0000 0.0001 -0.0001 -1.0259 1.0915 + 4 O1 2px 0.0000 0.0000 0.0106 0.0204 -1.4463 1.6298 0.0000 0.0001 + 5 O1 3px 0.0000 0.0000 0.0055 0.0106 -0.9607 1.1267 0.0000 0.0000 + 6 O1 2py 0.0813 0.1945 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0382 + 7 O1 3py 0.0708 0.2025 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0624 + 8 O1 2pz 0.7411 -0.7536 0.0000 0.0000 0.0000 0.0000 -0.3954 0.4401 + 9 O1 3pz 0.4422 -0.4747 0.0000 0.0000 0.0000 0.0000 0.0162 0.0096 + 10 O1 3d2- 0.0000 0.0000 -0.8534 0.8529 0.0076 0.0147 0.0000 0.0000 + 11 O1 3d1- 0.1156 0.2501 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0260 + 12 O1 3d0 0.6697 -0.6623 0.0000 0.0000 0.0000 0.0000 0.5235 -0.4979 + 13 O1 3d1+ 0.0000 0.0000 -0.0103 -0.0218 -1.0250 1.0341 0.0000 0.0000 + 14 O1 3d2+ 0.2986 -0.2438 0.0000 0.0000 0.0000 0.0000 -0.8072 0.8176 + 15 O2 1s 0.2095 0.2167 0.0000 0.0000 0.0000 0.0000 -0.3312 -0.3533 + 16 O2 2s 1.3371 1.3715 0.0000 0.0000 0.0001 0.0001 -2.0125 -2.1434 + 17 O2 3s 0.8867 0.8815 0.0000 0.0000 0.0001 0.0001 -1.0258 -1.0916 + 18 O2 2px 0.0000 0.0000 0.0106 -0.0204 -1.4461 -1.6300 -0.0001 -0.0001 + 19 O2 3px 0.0000 0.0000 0.0055 -0.0107 -0.9606 -1.1268 0.0000 -0.0001 + 20 O2 2py -0.0813 0.1945 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0382 + 21 O2 3py -0.0708 0.2025 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0624 + 22 O2 2pz 0.7411 0.7536 0.0000 0.0000 0.0000 0.0000 -0.3954 -0.4401 + 23 O2 3pz 0.4422 0.4747 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0096 + 24 O2 3d2- 0.0000 0.0000 0.8535 0.8529 -0.0076 0.0147 0.0000 0.0000 + 25 O2 3d1- -0.1155 0.2501 0.0000 0.0000 0.0000 0.0000 0.0088 -0.0260 + 26 O2 3d0 0.6697 0.6623 0.0000 0.0000 0.0000 0.0000 0.5234 0.4980 + 27 O2 3d1+ 0.0000 0.0000 -0.0103 0.0218 -1.0249 -1.0342 -0.0001 -0.0001 + 28 O2 3d2+ 0.2986 0.2438 0.0000 0.0000 0.0000 0.0000 -0.8072 -0.8176 + 29 H1A 1s -0.9059 0.9181 -0.0226 -0.0422 2.2163 -2.5484 1.2354 -1.3139 + 30 H1A 2s -0.0065 0.0542 -0.0224 -0.0430 0.6546 -0.8684 -0.0257 -0.0065 + 31 H1A 2px 0.4685 -0.4909 0.0083 0.0141 -0.6916 0.7408 -0.2896 0.3306 + 32 H1A 2py -0.0888 -0.1987 0.4825 -0.4897 -0.0046 -0.0114 0.0104 0.0312 + 33 H1A 2pz -0.1210 0.1201 0.0073 0.0146 -0.3038 0.3643 -0.6834 0.6962 + 34 H1B 1s -0.9059 0.9181 0.0225 0.0422 -2.2164 2.5485 1.2353 -1.3137 + 35 H1B 2s -0.0065 0.0542 0.0224 0.0430 -0.6546 0.8684 -0.0258 -0.0065 + 36 H1B 2px -0.4685 0.4909 0.0083 0.0141 -0.6916 0.7409 0.2896 -0.3305 + 37 H1B 2py -0.0888 -0.1987 -0.4825 0.4897 0.0046 0.0114 0.0104 0.0312 + 38 H1B 2pz -0.1210 0.1201 -0.0073 -0.0146 0.3038 -0.3643 -0.6834 0.6961 + 39 H2A 1s -0.9059 -0.9180 -0.0225 0.0422 2.2160 2.5486 1.2354 1.3140 + 40 H2A 2s -0.0065 -0.0542 -0.0224 0.0430 0.6545 0.8685 -0.0257 0.0065 + 41 H2A 2px 0.4685 0.4909 0.0083 -0.0141 -0.6915 -0.7409 -0.2896 -0.3306 + 42 H2A 2py 0.0888 -0.1987 -0.4826 -0.4897 0.0046 -0.0114 -0.0104 0.0312 + 43 H2A 2pz -0.1210 -0.1201 0.0073 -0.0146 -0.3037 -0.3643 -0.6834 -0.6962 + 44 H2B 1s -0.9059 -0.9180 0.0225 -0.0422 -2.2161 -2.5488 1.2352 1.3138 + 45 H2B 2s -0.0065 -0.0542 0.0224 -0.0430 -0.6545 -0.8685 -0.0258 0.0065 + 46 H2B 2px -0.4685 -0.4909 0.0083 -0.0141 -0.6915 -0.7410 0.2896 0.3305 + 47 H2B 2py 0.0888 -0.1987 0.4826 0.4897 -0.0046 0.0114 -0.0104 0.0312 + 48 H2B 2pz -0.1210 -0.1201 -0.0073 0.0146 0.3038 0.3644 -0.6834 -0.6962 + + Von Neumann Entropy (Root 1) = 0.29033 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0008 2.0008 0.7214 0.7214 0.7214 0.7214 + 2s 1.5680 1.5680 0.0450 0.0450 0.0450 0.0450 + 2px 1.1817 1.1817 0.0375 0.0375 0.0375 0.0375 + 2pz 1.5865 1.5865 0.0354 0.0354 0.0354 0.0354 + 2py 1.9067 1.9067 0.0445 0.0445 0.0445 0.0445 + 3s -0.0216 -0.0216 0.0000 0.0000 0.0000 0.0000 + 3px -0.0143 -0.0143 0.0000 0.0000 0.0000 0.0000 + 3pz 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 + 3py 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 + 3d0 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 + 3d1- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 8.2323 8.2323 0.8838 0.8838 0.8838 0.8838 + + N-E -0.2323 -0.2323 0.1162 0.1162 0.1162 0.1162 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 3.3930 Total= 3.3930 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -8.5282 XY= 0.0000 XZ= 0.0000 YY= -15.7183 + YZ= 0.0000 ZZ= -13.0996 + In traceless form (Debye*Ang) + XX= 5.8807 XY= 0.0000 XZ= 0.0000 YY= -4.9044 + YZ= 0.0000 ZZ= -0.9763 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + O1 O2 H1A H1B H2A H2B + Nuclear 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -8.6754 -8.6754 -0.6623 -0.6623 -0.6623 -0.6623 + + Total -0.6754 -0.6754 0.3377 0.3377 0.3377 0.3377 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + O1 H1A 0.982 | O2 H2A 0.982 + O1 H1B 0.982 | O2 H2B 0.982 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 7.719 lone pair electrons. + NBO located 7.858 electrons involved in 4 bonds. + The remaining 0.423 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 2) = 1.78600 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0008 2.0008 0.7361 0.7361 0.7361 0.7361 + 2s 1.6062 1.6063 0.1958 0.1957 0.1963 0.1963 + 2px 0.9250 0.9241 0.0236 0.0236 0.0236 0.0236 + 2pz 1.6412 1.6414 0.0299 0.0299 0.0299 0.0299 + 2py 1.9067 1.9067 0.0444 0.0444 0.0444 0.0444 + 3s -0.1509 -0.1513 0.0000 0.0000 0.0000 0.0000 + 3px -0.0088 -0.0087 0.0000 0.0000 0.0000 0.0000 + 3pz -0.0060 -0.0060 0.0000 0.0000 0.0000 0.0000 + 3py 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 + 3d0 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 + 3d1- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 7.9405 7.9394 1.0298 1.0298 1.0302 1.0303 + + N-E 0.0595 0.0606 -0.0298 -0.0298 -0.0302 -0.0303 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0001 Y= 0.0010 Z= 4.0973 Total= 4.0973 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -15.6145 XY= 0.0001 XZ= 0.0001 YY= -22.0573 + YZ= 0.0031 ZZ= -20.8203 + In traceless form (Debye*Ang) + XX= 5.8243 XY= 0.0002 XZ= 0.0002 YY= -3.8399 + YZ= 0.0047 ZZ= -1.9844 + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + O1 O2 H1A H1B H2A H2B + Nuclear 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -8.5120 -8.5113 -0.7440 -0.7440 -0.7443 -0.7443 + + Total -0.5120 -0.5113 0.2560 0.2560 0.2557 0.2557 + + Natural Bond Order Analysis for root number: 2 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + O1 H1A 0.893 | O2 H2A 0.893 + O1 H1B 0.893 | O2 H2B 0.893 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 7.717 lone pair electrons. + NBO located 7.145 electrons involved in 4 bonds. + The remaining 1.138 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 3) = 1.78525 + + + Mulliken population Analysis for root number: 3 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0008 2.0008 0.7342 0.7342 0.7341 0.7342 + 2s 1.6055 1.6054 0.1975 0.1975 0.1970 0.1970 + 2px 0.9260 0.9270 0.0237 0.0237 0.0238 0.0238 + 2pz 1.6407 1.6405 0.0299 0.0299 0.0299 0.0299 + 2py 1.9067 1.9067 0.0444 0.0444 0.0444 0.0444 + 3s -0.1514 -0.1509 0.0000 0.0000 0.0000 0.0000 + 3px -0.0083 -0.0084 0.0000 0.0000 0.0000 0.0000 + 3pz -0.0058 -0.0057 0.0000 0.0000 0.0000 0.0000 + 3py 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 + 3d0 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 + 3d1- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 7.9406 7.9417 1.0297 1.0297 1.0292 1.0292 + + N-E 0.0594 0.0583 -0.0297 -0.0297 -0.0292 -0.0292 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 3 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0001 Y= -0.0011 Z= 4.1080 Total= 4.1080 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -15.6250 XY= 0.0001 XZ= 0.0001 YY= -22.0590 + YZ= -0.0033 ZZ= -20.8346 + In traceless form (Debye*Ang) + XX= 5.8218 XY= 0.0002 XZ= 0.0002 YY= -3.8292 + YZ= -0.0049 ZZ= -1.9926 + + LoProp population Analysis for root number: 3 + ----------------------------------------------- + + + LoProp Charges per center + + + O1 O2 H1A H1B H2A H2B + Nuclear 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -8.5114 -8.5121 -0.7442 -0.7442 -0.7440 -0.7440 + + Total -0.5114 -0.5121 0.2558 0.2558 0.2560 0.2560 + + Natural Bond Order Analysis for root number: 3 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + O1 H1A 0.893 | O2 H2A 0.893 + O1 H1B 0.893 | O2 H2B 0.893 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 7.717 lone pair electrons. + NBO located 7.141 electrons involved in 4 bonds. + The remaining 1.141 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 4) = 1.79924 + + + Mulliken population Analysis for root number: 4 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0009 2.0009 0.7129 0.7128 0.7108 0.7107 + 2s 1.5961 1.5996 0.2026 0.2026 0.2196 0.2195 + 2px 1.2319 1.2381 0.0132 0.0132 0.0104 0.0104 + 2pz 1.3718 1.3463 0.0334 0.0334 0.0331 0.0331 + 2py 1.9067 1.9067 0.0444 0.0444 0.0444 0.0444 + 3s -0.1354 -0.1480 0.0000 0.0000 0.0000 0.0000 + 3px -0.0113 -0.0109 0.0000 0.0000 0.0000 0.0000 + 3pz -0.0008 -0.0010 0.0000 0.0000 0.0000 0.0000 + 3py 0.0091 0.0085 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0157 0.0159 0.0000 0.0000 0.0000 0.0000 + 3d0 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 + 3d1- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 7.9897 7.9610 1.0065 1.0064 1.0183 1.0181 + + N-E 0.0103 0.0390 -0.0065 -0.0064 -0.0183 -0.0181 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 4 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.0009 Y= 0.0365 Z= 5.2986 Total= 5.2987 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -16.8667 XY= -0.0004 XZ= -0.0005 YY= -22.0534 + YZ= 0.2373 ZZ= -20.1865 + In traceless form (Debye*Ang) + XX= 4.2533 XY= -0.0005 XZ= -0.0007 YY= -3.5269 + YZ= 0.3559 ZZ= -0.7264 + + LoProp population Analysis for root number: 4 + ----------------------------------------------- + + + LoProp Charges per center + + + O1 O2 H1A H1B H2A H2B + Nuclear 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -8.5158 -8.4949 -0.7438 -0.7438 -0.7509 -0.7508 + + Total -0.5158 -0.4949 0.2562 0.2562 0.2491 0.2492 + + Natural Bond Order Analysis for root number: 4 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + O1 H1A 0.893 | O2 H2A 0.886 + O1 H1B 0.893 | O2 H2B 0.886 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 7.682 lone pair electrons. + NBO located 7.114 electrons involved in 4 bonds. + The remaining 1.204 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 5) = 1.79866 + + + Mulliken population Analysis for root number: 5 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O1 O2 H1A H1B H2A H2B + 1s 2.0009 2.0009 0.7094 0.7094 0.7116 0.7115 + 2s 1.6003 1.5968 0.2203 0.2203 0.2034 0.2033 + 2px 1.2379 1.2317 0.0102 0.0102 0.0131 0.0131 + 2pz 1.3469 1.3723 0.0332 0.0332 0.0334 0.0334 + 2py 1.9067 1.9067 0.0444 0.0444 0.0444 0.0444 + 3s -0.1479 -0.1352 0.0000 0.0000 0.0000 0.0000 + 3px -0.0109 -0.0113 0.0000 0.0000 0.0000 0.0000 + 3pz -0.0008 -0.0007 0.0000 0.0000 0.0000 0.0000 + 3py 0.0085 0.0091 0.0000 0.0000 0.0000 0.0000 + 3d2+ 0.0015 0.0016 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0159 0.0157 0.0000 0.0000 0.0000 0.0000 + 3d0 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 + 3d1- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 7.9624 7.9911 1.0176 1.0174 1.0058 1.0057 + + N-E 0.0376 0.0089 -0.0176 -0.0174 -0.0058 -0.0057 + + Total electronic charge= 20.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 5 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.0009 Y= -0.0366 Z= 5.2971 Total= 5.2972 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0564 + XX= -16.8650 XY= -0.0001 XZ= -0.0005 YY= -22.0479 + YZ= -0.2376 ZZ= -20.1802 + In traceless form (Debye*Ang) + XX= 4.2491 XY= -0.0002 XZ= -0.0007 YY= -3.5253 + YZ= -0.3563 ZZ= -0.7238 + + LoProp population Analysis for root number: 5 + ----------------------------------------------- + + + LoProp Charges per center + + + O1 O2 H1A H1B H2A H2B + Nuclear 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -8.4943 -8.5152 -0.7512 -0.7511 -0.7442 -0.7441 + + Total -0.4943 -0.5152 0.2488 0.2489 0.2558 0.2559 + + Natural Bond Order Analysis for root number: 5 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + O1 H1A 0.886 | O2 H2A 0.893 + O1 H1B 0.886 | O2 H2B 0.893 + ------------------------------------------------------------------------------------- + NBO located 4.000 core electrons. + NBO located 7.682 lone pair electrons. + NBO located 7.113 electrons involved in 4 bonds. + The remaining 1.205 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Natural orbitals for root 3 are written to the RASORB.3 file + Natural orbitals for root 4 are written to the RASORB.4 file + Natural orbitals for root 5 are written to the RASORB.5 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + Spin density orbitals for root 3 are written to the SPDORB.3 file + Spin density orbitals for root 4 are written to the SPDORB.4 file + Spin density orbitals for root 5 are written to the SPDORB.5 file + +--- Stop Module: rasscf at Fri Oct 7 16:00:49 2016 /rc=0 --- +--- Module rasscf spent 13 seconds +*** +*** Existing file JOB001 +*** Existing file JOB002 +*** Existing file JOB003 +*** Existing file JOB004 +*** Existing file JOB005 +--- Start Module: rassi at Fri Oct 7 16:00:52 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSI with 2000 MB of memory + at 16:00:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ******************************************************************************** + * * + * General data section * + * * + ******************************************************************************** + + Specific data for JOBIPH file JOB001 + ------------------------------------- + + Header from SEWARD: + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:00:34 2016 + + CASSCF title (first line only): + A couple of water molecules + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 8 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 13860 + Specific data for JOBIPH file JOB002 + ------------------------------------- + + Header from SEWARD: + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:00:34 2016 + + CASSCF title (first line only): + A couple of water molecules + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 8 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 13860 + Specific data for JOBIPH file JOB003 + ------------------------------------- + + Header from SEWARD: + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:00:34 2016 + + CASSCF title (first line only): + A couple of water molecules + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 8 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 13860 + Specific data for JOBIPH file JOB004 + ------------------------------------- + + Header from SEWARD: + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:00:34 2016 + + CASSCF title (first line only): + A couple of water molecules + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 8 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 13860 + Specific data for JOBIPH file JOB005 + ------------------------------------- + + Header from SEWARD: + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:00:34 2016 + + CASSCF title (first line only): + A couple of water molecules + + STATE IRREP: 1 + SPIN MULTIPLICITY: 1 + ACTIVE ELECTRONS: 8 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 13860 + + The following data are common to all the states: + ------------------------------------------------ + + NR of irreps: 1 + + Total No./Irrep + Irrep 1 + a + + INACTIVE 6 6 + ACTIVE 10 10 + SECONDARY 32 32 + BASIS 48 48 + ( NOTE: Frozen counts as inactive, deleted as secondary.) + THIS IS A CASSCF WAVE FUNCTION. + THE CI EXPANSION TYPE IS:GENERAL + THE ACTIVE SPACE IS SUBDIVIDED INTO: + RAS1 0 0 + RAS2 10 10 + RAS3 0 0 + + MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR + S, UNLESS ZERO BY SYMMETRY. + (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper + ator) + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + A Hamiltonian matrix over spin-free states will be computed. + + EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED + SO coupling elements will be added. + EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED + MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + + Nr of states: 5 + + State: 1 2 3 4 5 + JobIph: 1 2 3 4 5 + Root nr: 1 2 3 4 5 + + HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: + (Computed by RASSI) + + Diagonal, with energies + -152.17478272 -151.52736765 -151.52609667 -151.38760548 -151.38676483 + + OVERLAP MATRIX FOR THE ORIGINAL STATES: + + Diagonal, with elements + 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 + + Total energies (spin-free): + RASSI State 1 Total energy: -152.17478272 + RASSI State 2 Total energy: -151.52736765 + RASSI State 3 Total energy: -151.52609667 + RASSI State 4 Total energy: -151.38760548 + RASSI State 5 Total energy: -151.38676483 + + + + **************************************************************************************************** + * * + * Spin-free section * + * * + **************************************************************************************************** + + + + SPIN-FREE ENERGIES: + + SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -152.17478272 0.000000 0.000 + 2 -151.52736765 17.617061 142091.183 + 3 -151.52609667 17.651646 142370.131 + 4 -151.38760548 21.420183 172765.434 + 5 -151.38676483 21.443058 172949.934 + + Dipole transition strengths: + ---------------------------- + for osc. strength at least 0.10000000E-07 + + To From Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) + Total A (sec-1) + ----------------------------------------------------------------------- + -------------------- + 1 2 0.27174053E-06 3639.2079 12.040534 8.3159078 3659.5643 + 1 3 0.28697273 0.38798871E+10 0.39389832 264.69805 0.38798874E+10 + 1 4 0.47104018E-03 8.0593741 5349350.7 4028687.8 9378046.5 + 1 5 0.25388200 300.85169 4167.1338 0.50653918E+10 0.50653963E+10 + 2 3 0.39988164E-04 0.41353523E-07 2.0754851 0.53286175E-09 2.0754851 + 2 4 0.31801530E-01 19958903. 0.12147709E-04 0.33445358 19958903. + 2 5 0.23796163E-04 15111.663 3.1958264 0.82189159E-02 15114.867 + 3 4 0.23605888E-04 14546.678 0.32594785 0.15335180E-01 14547.019 + 3 5 0.32027020E-01 19976831. 0.27566622E-01 0.29589173 19976832. + 4 5 0.36326352E-04 0.17922582E-07 0.82481363 0.16641392E-07 0.82481367 + ----------------------------------------------------------------------- + -------------------- + + + **************************************************************************************************** + * * + * Special properties section * + * * + **************************************************************************************************** + + +--- Stop Module: rassi at Fri Oct 7 16:01:13 2016 /rc=0 --- +--- Module rassi spent 21 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 16:01:14 2016 /rc=0 --- +--- Module auto spent 41 seconds diff --git a/test/examples/test907.input.out b/test/examples/test907.input.out new file mode 100644 index 0000000000000000000000000000000000000000..428423ac1db4ef7972b378c859ea533b060ba07e --- /dev/null +++ b/test/examples/test907.input.out @@ -0,0 +1,1297 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test907.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test907.input.26217 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:49:14 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + Glycine dimer + Basis set + C.ano-s...3s2p. + C01 0.000000 0.000000 1.460000 Angstrom + C02 1.403962 0.000000 2.015868 Angstrom + C03 2.915435 1.545990 4.754830 Angstrom + C04 3.019891 1.331935 3.263733 Angstrom + End of basis + Basis set + N.ano-s...3s2p. + N01 0.000000 0.000000 0.000000 Angstrom + N02 1.706951 1.137929 2.655333 Angstrom + End of basis + Basis set + O.ano-s...3s2p. + O01 2.161436 -0.947142 1.883370 Angstrom + O02 2.396738 2.537987 5.239902 Angstrom + O03 3.353052 0.721305 5.540187 Angstrom + End of basis + Basis set + H.ano-s...2s. + H01 0.475176 0.823029 -0.336000 Angstrom + H02 -0.513634 0.911588 1.830524 Angstrom + H03 -0.513634 -0.911588 1.830524 Angstrom + H04 -0.950352 0.000000 -0.336000 Angstrom + H05 0.992736 1.864499 2.704260 Angstrom + H06 3.201315 1.019162 6.429432 Angstrom + H07 3.503453 2.228788 2.823368 Angstrom + H08 3.644919 0.430975 3.091365 Angstrom + End of basis + Grid Input + Crowding + 5.0 + RQUAD + LOG3 + End of Grid Input + NOGUess + >>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,DFT_ENERGY,NQ_DENSITY + &SCF &END + Title + Glycine dimer + KSDFT + B3LYP + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:49:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:49:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Glycine dimer + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:N.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:O.ANO-S...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + Basis set label:H.ANO-S...2S...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C01 0.000000 0.000000 2.759000 0.000000 0.000000 1.460000 + 2 C02 2.653104 0.000000 3.809438 1.403962 0.000000 2.015868 + 3 C03 5.509374 2.921498 8.985326 2.915435 1.545990 4.754830 + 4 C04 5.706767 2.516992 6.167562 3.019891 1.331935 3.263733 + 5 N01 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 N02 3.225670 2.150374 5.017852 1.706951 1.137929 2.655333 + 7 O01 4.084522 -1.789839 3.559053 2.161436 -0.947142 1.883370 + 8 O02 4.529178 4.796100 9.901980 2.396738 2.537987 5.239902 + 9 O03 6.336350 1.363069 10.469436 3.353052 0.721305 5.540187 + 10 H01 0.897953 1.555299 -0.634948 0.475176 0.823029 -0.336000 + 11 H02 -0.970628 1.722652 3.459189 -0.513634 0.911588 1.830524 + 12 H03 -0.970628 -1.722652 3.459189 -0.513634 -0.911588 1.830524 + 13 H04 -1.795905 0.000000 -0.634948 -0.950352 0.000000 -0.336000 + 14 H05 1.875999 3.523392 5.110311 0.992736 1.864499 2.704260 + 15 H06 6.049609 1.925937 12.149866 3.201315 1.019162 6.429432 + 16 H07 6.620567 4.211799 5.335392 3.503453 2.228788 2.823368 + 17 H08 6.887899 0.814425 5.841833 3.644919 0.430975 3.091365 + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 15 H06 9 O03 1.795239 0.950000 + 10 H01 5 N01 1.904845 1.008000 + 13 H04 5 N01 + 14 H05 6 N02 1.927521 1.020000 + 11 H02 1 C01 2.097595 1.109999 + 12 H03 1 C01 + 16 H07 4 C04 + 17 H08 4 C04 + 7 O01 2 C02 2.305465 1.220000 + 8 O02 3 C03 + 9 O03 3 C03 + 6 N02 2 C02 2.532233 1.340000 + 5 N01 1 C01 2.759000 1.460000 + 6 N02 4 C04 + 2 C02 1 C01 2.853486 1.510000 + 4 C04 3 C03 + 13 H04 10 H01 3.110599 1.646058 + 15 H06 3 C03 3.361146 1.778642 + 12 H03 11 H02 3.445301 1.823175 + 17 H08 16 H07 + 14 H05 11 H02 3.751287 1.985096 + 14 H05 2 C02 3.835421 2.029617 + 10 H01 1 C01 3.839812 2.031941 + 13 H04 1 C01 + 9 O03 8 O02 3.920916 2.074859 + 15 H06 8 O02 3.950005 2.090252 + 11 H02 5 N01 3.984423 2.108466 + 12 H03 5 N01 + 16 H07 6 N02 + 17 H08 6 N02 + 11 H02 2 C02 4.027609 2.131319 + 12 H03 2 C02 + 16 H07 3 C03 + 17 H08 3 C03 + 14 H05 4 C04 4.099439 2.169330 + 7 O01 6 N02 4.288473 2.269362 + 17 H08 7 O01 4.455580 2.357791 + 6 N02 1 C01 4.486810 2.374318 + 11 H02 6 N02 4.496809 2.379609 + 9 O03 4 C04 4.498226 2.380359 + 11 H02 10 H01 4.503505 2.383152 + 13 H04 11 H02 4.517806 2.390720 + 13 H04 12 H03 + 7 O01 1 C01 4.530665 2.397525 + 8 O02 4 C04 + 4 C04 2 C02 4.606610 2.437713 + 14 H05 1 C01 4.632745 2.451543 + 5 N01 2 C02 4.642282 2.456590 + 6 N02 3 C03 + 17 H08 9 O03 4.692539 2.483185 + 17 H08 2 C02 4.767327 2.522761 + 16 H07 14 H05 4.799530 2.539802 + 10 H01 2 C02 5.025145 2.659192 + 12 H03 7 O01 5.056582 2.675828 + 16 H07 8 O02 + 7 O01 4 C04 5.290065 2.799382 + 14 H05 3 C03 5.345974 2.828967 + 12 H03 10 H01 5.567631 2.946263 + 14 H05 8 O02 5.623098 2.975616 + + + Nuclear Potential Energy 455.89741340 au + + + Basis set specifications : + Symmetry species a + Basis functions 97 + +--- Stop Module: seward at Fri Oct 7 14:49:27 2016 /rc=0 --- +--- Module seward spent 13 seconds +--- Start Module: scf at Fri Oct 7 14:49:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:49:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + Glycine dimer + Integrals generated by seward 4.2.0 , Fri Oct 7 14:49:15 2016 + + + Title: + Glycine dimer + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C01 0.00000 0.00000 1.46000 + 2 C02 1.40396 0.00000 2.01587 + 3 C03 2.91543 1.54599 4.75483 + 4 C04 3.01989 1.33194 3.26373 + 5 N01 0.00000 0.00000 0.00000 + 6 N02 1.70695 1.13793 2.65533 + 7 O01 2.16144 -0.94714 1.88337 + 8 O02 2.39674 2.53799 5.23990 + 9 O03 3.35305 0.72130 5.54019 + 10 H01 0.47518 0.82303 -0.33600 + 11 H02 -0.51363 0.91159 1.83052 + 12 H03 -0.51363 -0.91159 1.83052 + 13 H04 -0.95035 0.00000 -0.33600 + 14 H05 0.99274 1.86450 2.70426 + 15 H06 3.20132 1.01916 6.42943 + 16 H07 3.50345 2.22879 2.82337 + 17 H08 3.64492 0.43097 3.09137 + -------------------------------------------- + Nuclear repulsion energy = 455.897413 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Aufbau 35 + Start temperature = 0.500 + End temperature = 0.010 + Temperature Factor= 0.460 + Deleted orbitals 0 + Total number of orbitals 97 + Number of basis functions 97 + + Molecular charge 0.000 + + + A smaller intermediate grid will be used the first few iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + + + Modify the NQ grid! + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -430.94174261 -1727.36544369 840.52628768 0.00E+00 0.22E+00* 0.12E+01* 0.32E+02 0.22E+03 NoneDa 10. + 2 -286.27805827 -1379.91933495 637.74386328 0.14E+03* 0.30E+00* 0.46E+00* 0.37E+03 0.89E+02 Damp 9. + 3 -440.43535198 -1500.44267917 604.10991379 -0.15E+03* 0.18E+00* 0.63E+00* 0.13E+03 0.36E+02 Damp 9. + 4 -450.54951002 -1594.20103368 687.75411025 -0.10E+02* 0.16E+00* 0.66E+00* 0.62E+02 0.34E+02 Damp 8. + 5 -476.90024382 -1618.45612258 685.65846536 -0.26E+02* 0.14E+00* 0.58E+00* 0.55E+02 0.22E+02 Damp 8. + 6 -426.21375043 -1593.44163573 711.33047190 0.51E+02* 0.14E+00* 0.33E+00* 0.35E+02 0.44E+02 Damp 8. + 7 -491.77207166 -1631.28828021 683.61879515 -0.66E+02* 0.26E+00* 0.19E+00* 0.30E+02 0.33E+01 Damp 10. + 8 -484.50077179 -1605.96841854 665.57023334 0.73E+01* 0.23E+00* 0.15E+00* 0.14E+02 0.14E+02 Damp 9. + 9 -489.70320267 -1617.25844025 671.65782418 -0.52E+01* 0.16E+00* 0.40E-01* 0.69E+01 0.66E+01 Damp 9. + 10 -492.12238591 -1619.39001777 671.37021845 -0.24E+01* 0.90E-01* 0.36E-01* 0.37E+01 0.16E+01 Damp 9. + 11 -492.25773723 -1628.25682965 680.10167902 -0.14E+00* 0.21E+00* 0.40E-01* 0.14E+01 0.93E+00 Damp 8. + 12 -492.18915456 -1622.26108647 674.17451851 0.69E-01* 0.35E-01* 0.21E-01* 0.17E+01 0.13E+01 Damp 8. + 13 -492.28593223 -1623.87031673 675.68697109 -0.97E-01* 0.24E-01* 0.10E-01* 0.47E+00 0.37E+00 Damp 8. + 14 -492.29741607 -1625.93643585 677.74160638 -0.11E-01* 0.67E-01* 0.12E-01* 0.27E+00 0.20E+00 Damp 10. + 15 -492.29276450 -1624.94401147 676.75383357 0.47E-02* 0.11E-01* 0.81E-02* 0.41E+00 0.32E+00 Damp 10. + + Fermi aufbau procedure completed! + nOcc= 35 + + 16 -492.29831212 -1625.19092648 676.99520096 -0.55E-02* 0.62E-02* 0.20E-02* 0.13E+00 0.10E+00 Damp 9. + 17 -492.29930756 -1625.50723751 677.31051654 -0.10E-02* 0.16E-01* 0.25E-02* 0.30E-01 0.23E-01 Damp 9. + 18 -492.29910637 -1625.53495561 677.33843584 0.20E-03* 0.61E-02* 0.98E-03* 0.66E-01 0.62E-01 Damp 9. + 19 -492.29930058 -1625.53226479 677.33555080 -0.19E-03* 0.14E-02* 0.60E-03* 0.24E-01 0.23E-01 Damp 9. + 20 -492.29934747 -1625.52431566 677.32755478 -0.47E-04* 0.33E-02* 0.60E-03* 0.74E-02 0.53E-02 QNRc2D 8. + 21 -492.29935079 -1625.52138416 677.32461997 -0.33E-05* 0.21E-03* 0.54E-03* 0.52E-02 0.51E-02 QNRc2D 16. + 22 -492.29935082 -1625.51770945 677.32094523 -0.24E-07* 0.11E-03* 0.63E-05 0.17E-02 0.65E-03 QNRc2D 7. + 23 -492.29935084 -1625.51994043 677.32317618 -0.26E-07* 0.41E-04* 0.22E-04 0.53E-03 0.44E-03 QNRc2D 10. + 24 -492.29935084 -1625.51997830 677.32321405 -0.22E-08* 0.15E-04 0.56E-05 0.32E-03 0.16E-03 QNRc2D 10. + 25 -492.29935084 -1625.51978311 677.32301886 -0.40E-09 0.66E-05 0.21E-05 0.10E-03 0.73E-04 QNRc2D 9. + + Reset the NQ grid! + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 26 -492.29937098 -1625.51980325 677.32301886 -0.20E-04* 0.11E-03* 0.21E-05 0.00E+00 0.00E+00 QNRc2D 19. + 27 -492.29937100 -1625.51962653 677.32284213 -0.17E-07* 0.57E-04* 0.69E-06 0.20E-02 0.13E-03 QNRc2D 17. + 28 -492.29937100 -1625.51974000 677.32295560 0.32E-08* 0.38E-04* 0.21E-05 0.53E-03 0.26E-03 QNRc2D 19. + 29 -492.29937100 -1625.51973775 677.32295335 -0.42E-08* 0.35E-05 0.11E-04 0.38E-03 0.17E-03 QNRc2D 17. + 30 -492.29937100 -1625.51968570 677.32290130 -0.18E-10 0.11E-05 0.34E-06 0.27E-04 0.15E-04 QNRc2D 19. + + Convergence after 30 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -492.2993709993 + One-electron energy -1625.5196857031 + Two-electron energy 677.3229013009 + Nuclear repulsion energy 455.8974134029 + Kinetic energy (interpolated) 490.9197804838 + Virial theorem 1.0028102158 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000003427 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -19.2213 -19.1437 -19.1169 -14.3872 -14.3275 -10.3669 -10.3165 -10.2759 -10.2473 -1.2380 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C01 1s -0.0001 0.0000 -0.0001 0.0001 0.0006 -0.0002 -0.0024 0.0000 0.9978 -0.0013 + 2 C01 2s -0.0005 0.0000 -0.0007 0.0012 0.0032 -0.0020 -0.0058 0.0013 -0.0105 -0.0081 + 3 C01 3s -0.0002 0.0000 -0.0001 0.0010 0.0020 -0.0013 -0.0032 0.0009 -0.0170 -0.0039 + 4 C01 2px -0.0003 0.0002 -0.0007 0.0003 -0.0007 -0.0022 -0.0031 0.0012 -0.0020 -0.0102 + 5 C01 3px -0.0003 0.0001 -0.0005 0.0003 -0.0005 -0.0024 -0.0031 0.0012 -0.0019 -0.0094 + 6 C01 2py 0.0001 0.0002 -0.0001 -0.0019 0.0009 0.0004 -0.0002 -0.0008 0.0004 0.0018 + 7 C01 3py 0.0001 0.0002 -0.0001 -0.0021 0.0011 0.0003 -0.0001 -0.0008 0.0003 0.0014 + 8 C01 2pz -0.0001 0.0000 -0.0001 -0.0012 -0.0024 -0.0009 -0.0022 -0.0003 -0.0003 -0.0025 + 9 C01 3pz -0.0001 0.0000 0.0000 -0.0013 -0.0022 -0.0010 -0.0021 -0.0003 -0.0002 -0.0028 + 10 C02 1s 0.0001 0.0001 0.0011 0.0014 0.0000 0.0001 -0.9972 0.0007 -0.0007 0.0023 + 11 C02 2s 0.0005 0.0009 0.0057 0.0075 0.0005 -0.0009 0.0130 0.0025 0.0046 0.0090 + 12 C02 3s 0.0003 0.0005 0.0032 0.0038 0.0006 -0.0006 0.0182 0.0017 0.0028 0.0054 + 13 C02 2px -0.0006 0.0005 0.0003 0.0024 -0.0017 -0.0032 -0.0030 0.0013 -0.0030 -0.0171 + 14 C02 3px -0.0007 0.0005 0.0003 0.0022 -0.0022 -0.0036 -0.0022 0.0012 -0.0032 -0.0179 + 15 C02 2py -0.0003 0.0001 -0.0011 0.0046 -0.0005 -0.0030 0.0017 0.0028 -0.0019 -0.0082 + 16 C02 3py -0.0004 0.0000 -0.0012 0.0046 -0.0005 -0.0033 0.0015 0.0027 -0.0018 -0.0089 + 17 C02 2pz -0.0007 0.0006 -0.0007 0.0031 -0.0002 -0.0014 -0.0007 0.0028 -0.0022 -0.0120 + 18 C02 3pz -0.0008 0.0006 -0.0007 0.0031 -0.0001 -0.0014 -0.0005 0.0029 -0.0022 -0.0139 + 19 C03 1s 0.0013 0.0012 -0.0001 0.0000 0.0000 -0.9981 -0.0003 -0.0002 0.0003 0.0571 + 20 C03 2s 0.0069 0.0065 -0.0008 0.0002 0.0002 0.0073 -0.0007 0.0054 0.0017 -0.2452 + 21 C03 3s 0.0036 0.0036 -0.0004 0.0004 0.0001 0.0153 -0.0007 0.0031 0.0012 0.0933 + 22 C03 2px 0.0008 -0.0005 0.0000 0.0007 -0.0001 0.0003 -0.0005 -0.0006 0.0004 -0.0128 + 23 C03 3px 0.0007 -0.0006 0.0000 0.0010 -0.0001 0.0005 -0.0005 -0.0007 0.0005 0.0209 + 24 C03 2py -0.0016 0.0011 -0.0001 0.0003 0.0000 -0.0001 -0.0002 0.0007 0.0001 0.0298 + 25 C03 3py -0.0014 0.0011 0.0000 0.0003 0.0000 -0.0006 -0.0002 0.0006 0.0001 -0.0330 + 26 C03 2pz 0.0024 0.0004 0.0003 -0.0009 0.0000 -0.0067 0.0011 -0.0037 -0.0003 -0.1620 + 27 C03 3pz 0.0022 0.0003 0.0003 -0.0012 -0.0001 -0.0046 0.0014 -0.0038 -0.0005 0.0324 + 28 C04 1s 0.0000 -0.0002 0.0001 0.0009 -0.0001 -0.0019 0.0002 0.9974 0.0005 -0.0046 + 29 C04 2s 0.0001 -0.0009 0.0005 0.0050 -0.0003 -0.0049 -0.0013 -0.0125 0.0022 -0.0857 + 30 C04 3s 0.0002 -0.0003 0.0005 0.0027 0.0000 -0.0028 -0.0012 -0.0181 0.0013 -0.0217 + 31 C04 2px -0.0002 0.0000 0.0002 -0.0024 -0.0001 -0.0013 0.0024 0.0020 -0.0021 -0.0013 + 32 C04 3px -0.0002 0.0001 0.0002 -0.0018 -0.0001 -0.0011 0.0026 0.0024 -0.0019 -0.0068 + 33 C04 2py 0.0011 -0.0004 0.0004 -0.0013 0.0001 -0.0014 -0.0005 -0.0008 -0.0003 -0.0149 + 34 C04 3py 0.0013 -0.0005 0.0004 -0.0013 0.0001 -0.0013 -0.0005 -0.0010 -0.0002 -0.0100 + 35 C04 2pz -0.0013 -0.0007 0.0004 -0.0015 -0.0002 -0.0058 0.0008 -0.0007 -0.0013 -0.0557 + 36 C04 3pz -0.0013 -0.0004 0.0003 -0.0010 -0.0003 -0.0058 0.0007 -0.0006 -0.0012 -0.0222 + 37 N01 1s 0.0000 0.0000 0.0000 0.0000 0.9992 0.0000 0.0001 0.0000 0.0005 0.0002 + 38 N01 2s 0.0000 0.0000 0.0001 -0.0004 -0.0020 0.0000 0.0003 -0.0002 0.0032 0.0005 + 39 N01 3s 0.0000 0.0000 0.0000 -0.0002 -0.0089 0.0000 -0.0002 0.0000 0.0019 -0.0002 + 40 N01 2px -0.0001 0.0001 -0.0004 0.0005 0.0002 0.0001 -0.0014 0.0006 -0.0003 -0.0016 + 41 N01 3px -0.0002 0.0002 -0.0005 0.0007 0.0013 0.0001 -0.0017 0.0008 -0.0005 -0.0021 + 42 N01 2py 0.0000 -0.0001 0.0000 0.0005 0.0000 0.0002 -0.0002 0.0001 -0.0005 0.0007 + 43 N01 3py 0.0000 -0.0001 0.0001 0.0006 -0.0016 0.0003 -0.0003 0.0001 -0.0007 0.0007 + 44 N01 2pz -0.0001 0.0001 -0.0001 -0.0004 -0.0007 -0.0004 -0.0011 0.0001 0.0014 -0.0029 + 45 N01 3pz -0.0001 0.0001 -0.0001 -0.0005 -0.0011 -0.0007 -0.0017 0.0002 0.0020 -0.0040 + 46 N02 1s 0.0000 0.0000 -0.0002 0.9984 0.0000 0.0002 -0.0003 0.0003 0.0001 0.0016 + 47 N02 2s -0.0001 0.0000 -0.0012 -0.0073 0.0000 0.0008 -0.0023 0.0017 0.0008 -0.0073 + 48 N02 3s -0.0001 -0.0001 -0.0005 -0.0125 0.0000 0.0001 -0.0015 0.0010 0.0007 0.0009 + 49 N02 2px 0.0001 -0.0005 0.0011 -0.0018 0.0007 -0.0019 0.0016 0.0033 -0.0030 -0.0019 + 50 N02 3px 0.0001 -0.0007 0.0014 -0.0021 0.0008 -0.0029 0.0019 0.0047 -0.0039 0.0004 + 51 N02 2py -0.0005 0.0010 -0.0005 0.0023 -0.0004 -0.0010 0.0032 0.0019 -0.0005 0.0029 + 52 N02 3py -0.0006 0.0014 -0.0009 0.0025 -0.0006 -0.0010 0.0050 0.0023 -0.0008 0.0068 + 53 N02 2pz 0.0003 0.0001 0.0002 0.0004 0.0001 -0.0018 0.0022 0.0016 -0.0013 -0.0004 + 54 N02 3pz 0.0004 0.0001 0.0002 0.0006 0.0003 -0.0025 0.0031 0.0022 -0.0016 0.0023 + 55 O01 1s 0.0000 -0.0001 0.9996 -0.0001 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0002 + 56 O01 2s 0.0000 -0.0001 -0.0006 -0.0003 0.0001 0.0000 -0.0019 0.0004 -0.0004 -0.0010 + 57 O01 3s 0.0000 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No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C01 1s 0.0060 0.0004 0.0082 0.0358 -0.0117 0.0255 -0.0176 -0.0111 -0.0047 0.0022 + 2 C01 2s -0.0801 0.0159 -0.0393 -0.2762 0.0854 -0.3632 0.3429 0.0320 0.2014 0.0193 + 3 C01 3s 0.0039 0.0032 0.0133 0.0501 -0.0190 0.0330 -0.0206 -0.0303 -0.0081 0.0084 + 4 C01 2px -0.0402 0.0112 -0.0183 0.0163 0.0302 -0.0288 -0.0110 -0.0541 -0.2045 0.0776 + 5 C01 3px 0.0024 0.0054 -0.0048 0.0208 -0.0229 0.0442 -0.0155 0.0155 0.0164 0.0062 + 6 C01 2py -0.0012 0.0075 -0.0329 -0.0306 0.0262 -0.0273 -0.0122 -0.0156 -0.0934 0.0541 + 7 C01 3py 0.0001 0.0086 -0.0180 -0.0126 0.0062 -0.0172 0.0100 0.0038 0.0098 0.0092 + 8 C01 2pz -0.0110 0.0007 -0.0241 0.1197 0.0682 -0.1078 0.0674 -0.0143 -0.0243 -0.0312 + 9 C01 3pz -0.0005 -0.0004 -0.0232 -0.0227 -0.0036 0.0139 0.0043 -0.0045 0.0250 0.0132 + 10 C02 1s 0.0537 -0.0080 0.0049 -0.0005 -0.0186 0.0140 0.0033 0.0139 0.0108 -0.0020 + 11 C02 2s -0.3225 0.0265 -0.0663 -0.0423 0.1631 -0.1748 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0.0009 -0.0956 -0.0691 0.0903 0.1112 0.0144 -0.1112 0.0149 -0.0966 + 58 O01 2px -0.0068 0.1130 0.1709 0.1595 -0.0844 -0.0868 -0.0703 0.0808 0.1348 0.0469 + 59 O01 3px -0.0187 0.0640 0.0294 0.0487 -0.0480 -0.1045 0.0242 0.1163 -0.1607 0.1856 + 60 O01 2py 0.1480 -0.0204 -0.1500 -0.0732 0.1299 0.1026 0.1085 -0.0290 -0.0268 0.1423 + 61 O01 3py 0.1078 0.0075 -0.1293 -0.0434 0.0217 0.0986 0.0482 -0.1520 0.0433 -0.1135 + 62 O01 2pz -0.0884 0.0925 0.0519 0.0000 0.0951 0.1244 0.0344 0.0463 0.0059 0.1041 + 63 O01 3pz 0.0023 0.0399 -0.0367 -0.0113 0.0552 -0.0612 -0.0498 0.0300 -0.1110 -0.0383 + 64 O02 1s -0.0149 0.0495 -0.0119 0.0607 0.0351 -0.0106 -0.0248 -0.0250 0.0204 0.0165 + 65 O02 2s -0.1132 0.3612 -0.0911 0.4363 0.2635 -0.1118 -0.1359 -0.1895 0.1503 0.0981 + 66 O02 3s -0.0319 0.1151 -0.0247 0.1110 0.0699 -0.0071 -0.0995 -0.0877 0.0686 0.0743 + 67 O02 2px 0.1405 0.0145 0.0760 0.2954 0.0794 -0.0872 0.0456 -0.0751 0.0874 0.0717 + 68 O02 3px 0.0188 0.0068 -0.0428 0.0971 0.0486 -0.0713 -0.0848 -0.1701 0.0426 0.0091 + 69 O02 2py 0.0683 -0.1136 0.1332 -0.2501 -0.1987 0.2189 0.0267 0.2451 -0.0558 -0.0672 + 70 O02 3py 0.0153 -0.1040 0.0656 -0.1046 -0.1283 0.1439 0.0754 0.2918 -0.1776 -0.1855 + 71 O02 2pz 0.0936 -0.0089 -0.0786 -0.0057 0.0068 -0.0423 -0.1567 -0.0553 -0.0542 0.1057 + 72 O02 3pz 0.0862 -0.0780 -0.0814 0.0595 0.0361 -0.1576 0.1186 -0.0537 -0.1282 -0.1541 + 73 O03 1s 0.0189 -0.0127 -0.0343 0.0449 0.0357 -0.0654 0.0402 -0.0172 -0.0114 -0.0161 + 74 O03 2s 0.1278 -0.1012 -0.2490 0.3087 0.2509 -0.4156 0.2934 -0.0949 -0.0300 -0.1796 + 75 O03 3s 0.0472 -0.0288 -0.0637 0.0831 0.0661 -0.1575 0.0556 -0.0990 -0.0209 0.0135 + 76 O03 2px 0.1128 -0.0452 0.1378 0.0532 -0.0832 0.0969 0.0046 0.1425 0.0022 0.0697 + 77 O03 3px -0.0393 0.0362 0.0370 -0.0431 -0.0678 0.1782 -0.0553 0.2143 -0.0468 -0.1364 + 78 O03 2py 0.0755 -0.0123 -0.0340 0.1536 0.0875 -0.1503 0.1141 -0.1746 0.0683 -0.1109 + 79 O03 3py 0.0316 0.0028 -0.0774 0.1348 0.0859 -0.2521 -0.0463 -0.3887 0.1496 -0.0670 + 80 O03 2pz -0.1349 0.0131 0.3214 -0.5152 -0.3866 0.5315 -0.2102 0.4371 -0.0132 0.1415 + 81 O03 3pz -0.1237 0.0633 0.1986 -0.2326 -0.1967 0.4060 -0.1505 0.4271 0.1048 0.1563 + 82 H01 1s 0.0355 0.3241 1.1396 -0.3969 1.4460 -0.8320 -0.5489 0.5042 -0.6036 -0.2984 + 83 H01 2s -0.0033 0.2250 0.4794 -0.1114 0.6246 -0.3967 -0.2666 0.2920 -0.3347 -0.0681 + 84 H02 1s 0.5840 -0.2408 -0.0247 0.0133 0.9807 1.4142 -0.7351 -0.0319 0.7890 -0.4498 + 85 H02 2s 0.3439 -0.0547 -0.0560 0.0084 0.4457 0.7556 -0.3246 -0.0274 0.3764 -0.1924 + 86 H03 1s 0.6690 -0.7064 -0.4685 -0.0958 -1.0894 -0.1161 0.8451 -0.3264 0.3197 0.7046 + 87 H03 2s 0.3787 -0.2638 -0.1789 -0.0104 -0.6088 -0.0757 0.3553 -0.1084 0.1228 0.2839 + 88 H04 1s -1.6242 -1.0719 -0.3605 0.4276 -0.0427 0.4148 0.3617 -0.4863 0.5147 -0.0408 + 89 H04 2s -0.8551 -0.5170 -0.2367 0.1976 -0.0058 0.1731 0.1269 -0.1726 0.2616 -0.0690 + 90 H05 1s -0.4674 0.8897 0.5477 -0.0498 -0.8831 -1.0304 0.3881 0.5782 -0.2766 -0.1925 + 91 H05 2s -0.1379 0.4616 0.3222 0.0635 -0.4847 -0.4285 0.1919 0.2514 -0.1068 -0.1028 + 92 H06 1s 0.2642 0.2369 -0.5620 1.0568 0.6887 -0.9871 0.0760 -0.5618 -0.0641 0.1130 + 93 H06 2s 0.1180 0.1112 -0.2830 0.5049 0.3168 -0.3388 0.0993 0.0336 0.0303 -0.0973 + 94 H07 1s -0.1225 -0.0527 -0.0077 -0.5368 0.1227 -0.4444 0.8993 -0.3202 -1.1838 0.0750 + 95 H07 2s -0.0234 -0.0202 -0.0131 -0.3218 0.0472 -0.1546 0.4388 -0.0807 -0.4545 0.0134 + 96 H08 1s 0.4298 -0.0428 -0.5681 0.1955 0.3088 1.0582 -0.6702 -0.3102 -0.0873 0.4542 + 97 H08 2s 0.2251 0.0042 -0.2772 -0.0177 0.1039 0.5133 -0.2683 -0.0897 -0.0827 0.1809 + + Orbital 61 62 63 64 65 + Energy 0.3861 0.4035 0.4090 0.4273 0.4392 + Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C01 1s 0.0240 0.0442 0.0787 -0.0198 -0.0292 + 2 C01 2s 0.3713 0.1986 0.5713 -0.1774 -0.3059 + 3 C01 3s -0.0955 0.0693 0.0998 -0.0676 0.1013 + 4 C01 2px -0.1727 0.5119 0.3216 -0.3723 0.3669 + 5 C01 3px -0.6165 0.0734 0.1663 -0.0075 0.2171 + 6 C01 2py -1.2354 -0.4219 0.6959 -1.1825 -0.9498 + 7 C01 3py -1.4719 -0.4389 0.6789 -1.2601 -0.9997 + 8 C01 2pz -0.0490 0.3446 0.1320 0.0657 -0.1721 + 9 C01 3pz 0.1957 0.0918 0.6841 0.0782 -0.2983 + 10 C02 1s -0.0990 0.1297 0.0777 0.1243 0.0743 + 11 C02 2s -0.7380 0.7506 0.2463 0.6103 0.5993 + 12 C02 3s -0.1580 0.1361 0.0797 0.1149 0.1904 + 13 C02 2px -0.0793 0.8573 0.9340 -0.3236 0.3335 + 14 C02 3px -0.2515 0.6073 0.9099 -0.1193 0.3435 + 15 C02 2py 0.3585 0.5277 -0.2539 0.2571 0.9362 + 16 C02 3py 0.3524 0.3684 0.0616 0.1746 0.8045 + 17 C02 2pz -0.1333 0.0854 -0.0824 0.0125 0.0729 + 18 C02 3pz -0.5121 -0.2585 -0.2140 0.0932 -0.2448 + 19 C03 1s -0.0634 -0.1442 0.0424 -0.0077 0.1109 + 20 C03 2s -0.3933 -0.7190 0.2334 0.0050 0.5256 + 21 C03 3s -0.1303 0.1909 0.1911 0.0292 0.0183 + 22 C03 2px 0.0692 0.3392 0.2590 -0.0366 0.0977 + 23 C03 3px -0.0235 0.2945 0.1352 -0.0813 -0.0887 + 24 C03 2py -0.0079 -0.2573 0.0453 0.1803 0.6214 + 25 C03 3py -0.0740 -0.3307 0.2872 0.0267 0.8141 + 26 C03 2pz 0.0232 0.9570 0.0663 0.1256 -0.3369 + 27 C03 3pz 0.0410 1.1505 -0.1125 0.3366 -0.8855 + 28 C04 1s -0.0191 0.0469 0.0666 0.0222 -0.0445 + 29 C04 2s -0.0629 0.3397 0.4042 0.1057 -0.2259 + 30 C04 3s -0.0252 0.1502 0.0484 0.0787 0.0313 + 31 C04 2px -0.3215 -0.1942 -0.1792 -0.0897 0.0310 + 32 C04 3px 0.0562 -0.1646 -0.3096 0.0534 -0.0086 + 33 C04 2py 0.2280 -0.0631 -0.7169 -1.2578 -1.4224 + 34 C04 3py 0.1556 0.0150 -0.4954 -1.1467 -1.4546 + 35 C04 2pz 0.0989 0.2187 -0.2731 0.0236 -0.0230 + 36 C04 3pz 0.1205 -0.1325 -0.3557 0.1409 -0.1098 + 37 N01 1s -0.0530 0.0670 -0.0156 0.0091 0.0309 + 38 N01 2s -0.4880 0.5107 -0.2055 0.0655 0.2549 + 39 N01 3s 0.0015 0.0856 0.0457 0.0196 0.0574 + 40 N01 2px 0.3551 -0.4350 -0.2166 0.5064 -0.1740 + 41 N01 3px 0.5127 -0.5248 -0.4191 0.5267 -0.2257 + 42 N01 2py 0.3447 0.1175 -0.4472 0.5462 0.3714 + 43 N01 3py 0.7751 0.2245 -0.4277 0.7320 0.5565 + 44 N01 2pz -0.0007 -0.0399 -0.0962 0.0751 -0.0546 + 45 N01 3pz 0.5213 -0.3262 0.3728 -0.0154 -0.3583 + 46 N02 1s -0.0338 -0.0681 0.0390 0.0216 -0.0871 + 47 N02 2s -0.2656 -0.4959 0.3058 0.1510 -0.5808 + 48 N02 3s -0.0574 -0.0954 0.0637 0.0286 -0.1265 + 49 N02 2px 0.1467 0.0675 -1.0574 -0.3737 -0.2086 + 50 N02 3px 0.3190 0.2638 -1.3902 -0.3302 -0.3108 + 51 N02 2py -0.6072 0.4875 0.7026 0.9162 0.8164 + 52 N02 3py -0.5030 0.3705 0.7752 1.5670 0.4816 + 53 N02 2pz -0.1443 0.4322 0.1350 -0.0282 0.3914 + 54 N02 3pz 0.2630 0.5439 0.6021 -0.1330 0.6614 + 55 O01 1s 0.0405 -0.0250 -0.0532 0.0321 0.0174 + 56 O01 2s 0.2812 -0.1944 -0.3589 0.2126 0.0907 + 57 O01 3s 0.1122 -0.0544 -0.1778 0.0531 0.0866 + 58 O01 2px -0.1024 -0.0896 0.0327 0.1096 -0.1332 + 59 O01 3px -0.1254 0.0807 0.2854 -0.0891 -0.1230 + 60 O01 2py 0.1187 -0.2954 -0.1488 0.1383 -0.1413 + 61 O01 3py 0.1779 -0.1488 -0.4129 -0.1295 0.1834 + 62 O01 2pz 0.0432 -0.0682 -0.0222 0.1011 -0.0420 + 63 O01 3pz 0.0381 -0.0685 -0.1296 0.0315 0.0383 + 64 O02 1s 0.0135 0.0011 0.0006 -0.0170 -0.0239 + 65 O02 2s 0.1023 0.0671 0.0299 -0.1171 -0.1750 + 66 O02 3s 0.0390 0.0361 0.0103 -0.0439 -0.0680 + 67 O02 2px 0.0206 0.0483 0.0228 -0.0267 -0.0814 + 68 O02 3px 0.0042 0.1094 -0.0874 -0.3617 -0.2619 + 69 O02 2py -0.0700 -0.1426 -0.1147 0.0461 0.0326 + 70 O02 3py -0.1180 -0.3889 -0.1356 -0.0199 0.2626 + 71 O02 2pz -0.0213 -0.3571 -0.0832 -0.0354 0.1309 + 72 O02 3pz -0.1183 -0.1494 -0.1410 0.2185 0.0365 + 73 O03 1s 0.0040 -0.0254 -0.0121 -0.0056 -0.0035 + 74 O03 2s 0.0290 -0.0701 -0.0905 -0.0492 -0.1503 + 75 O03 3s 0.0070 -0.0230 -0.0164 0.0154 0.0254 + 76 O03 2px -0.0336 -0.1072 0.0406 0.0000 0.1184 + 77 O03 3px -0.0567 -0.1343 0.2622 0.3407 0.3190 + 78 O03 2py 0.0395 0.1540 -0.1306 0.0970 -0.3100 + 79 O03 3py -0.0395 0.3659 0.0916 0.3162 -0.2387 + 80 O03 2pz -0.0399 -0.0245 0.1049 -0.1825 -0.0175 + 81 O03 3pz 0.0334 -0.0077 0.1234 -0.3889 -0.0716 + 82 H01 1s 0.1115 0.0694 0.7223 -0.5656 -0.3926 + 83 H01 2s -0.0451 0.1247 0.3276 -0.2744 -0.2057 + 84 H02 1s 0.3823 0.7434 -0.6969 0.6645 1.1255 + 85 H02 2s 0.0434 0.4172 -0.3015 0.2938 0.4615 + 86 H03 1s -1.2029 0.1904 0.5575 -0.8396 0.1027 + 87 H03 2s -0.5865 0.1276 0.2479 -0.3247 -0.0375 + 88 H04 1s 0.6321 -0.7303 0.0753 0.6827 -0.3792 + 89 H04 2s 0.0914 -0.2645 0.0114 0.3272 -0.1978 + 90 H05 1s 1.0642 -0.1005 -1.8378 -0.8092 -0.7438 + 91 H05 2s 0.3452 -0.1891 -0.8005 -0.2971 -0.4934 + 92 H06 1s -0.0045 -0.9280 0.0209 0.0162 0.8779 + 93 H06 2s -0.0125 -0.4968 0.0317 -0.1829 0.2876 + 94 H07 1s 0.0520 0.2322 0.5141 0.9379 0.7667 + 95 H07 2s -0.0427 0.0669 0.2836 0.3886 0.2029 + 96 H08 1s 0.3409 -0.1402 -0.3362 -0.4953 -1.1225 + 97 H08 2s 0.1391 -0.1225 -0.1002 -0.1633 -0.5940 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C01 C02 C03 C04 N01 N02 O01 O02 O03 H01 H02 H03 + 1s 1.9959 1.9950 1.9968 1.9953 1.9986 1.9970 1.9992 1.9992 1.9988 0.7004 0.8429 0.7436 + 2s 1.1697 0.9982 0.9679 1.1759 1.5187 1.4591 1.8522 1.8476 1.7289 0.0544 0.0309 0.0238 + 2px 1.0305 0.8262 0.7991 0.8800 1.3004 1.2117 1.5685 1.4264 1.7376 0.0000 0.0000 0.0000 + 2pz 0.8508 0.8418 0.8586 0.8982 1.1357 1.6051 1.5362 1.7563 1.2260 0.0000 0.0000 0.0000 + 2py 1.1817 0.6840 0.6744 1.2524 1.5804 1.2282 1.4046 1.3664 1.6300 0.0000 0.0000 0.0000 + 3s -0.0182 0.0311 0.0518 -0.0011 -0.0133 -0.0316 -0.0052 -0.0072 -0.0187 0.0000 0.0000 0.0000 + 3px 0.0403 0.1977 0.0563 0.0278 -0.0128 -0.0171 -0.0054 -0.0042 -0.0160 0.0000 0.0000 0.0000 + 3pz 0.0603 0.0498 0.1744 0.0369 0.0156 -0.0187 -0.0131 -0.0092 -0.0036 0.0000 0.0000 0.0000 + 3py 0.0351 0.1745 0.1952 0.0064 -0.0215 -0.0145 0.0096 0.0126 0.0091 0.0000 0.0000 0.0000 + Total 6.3462 5.7983 5.7745 6.2718 7.5017 7.4191 8.3467 8.3878 8.2922 0.7548 0.8738 0.7674 + + N-E -0.3462 0.2017 0.2255 -0.2718 -0.5017 -0.4191 -0.3467 -0.3878 -0.2922 0.2452 0.1262 0.2326 + + H04 H05 H06 H07 H08 + 1s 0.6841 0.5474 0.5194 0.7323 0.6667 + 2s 0.0574 0.0869 0.0781 0.0385 0.0550 + 2px 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0000 0.0000 0.0000 0.0000 0.0000 + 3pz 0.0000 0.0000 0.0000 0.0000 0.0000 + 3py 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.7415 0.6342 0.5975 0.7708 0.7216 + + N-E 0.2585 0.3658 0.4025 0.2292 0.2784 + + Total electronic charge= 70.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + C01 C02 C03 C04 N01 N02 O01 O02 O03 H01 + Nuclear 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 8.0000 8.0000 8.0000 1.0000 + Electronic -6.1682 -5.6233 -5.5303 -6.1828 -7.5404 -7.2974 -8.4651 -8.5007 -8.3636 -0.7729 + + Total -0.1682 0.3767 0.4697 -0.1828 -0.5404 -0.2974 -0.4651 -0.5007 -0.3636 0.2271 + + + H02 H03 H04 H05 H06 H07 H08 + Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + Electronic -0.9086 -0.8401 -0.7632 -0.7400 -0.6500 -0.8379 -0.8157 + + Total 0.0914 0.1599 0.2368 0.2600 0.3500 0.1621 0.1843 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + C01 N01 1.000 | C03 O02 1.975 + C02 N02 1.970 | C04 H08 0.987 + C02 O01 1.980 | C01 H03 0.983 + C03 O03 1.989 | C04 H07 0.981 + C04 N02 1.000 | C01 H02 0.960 + C01 C02 1.000 | N01 H01 0.969 + C03 C04 1.000 | N01 H04 0.967 + O03 H06 0.954 | + ------------------------------------------------------------------------------------- + NBO located 7.999 core electrons. + NBO located 21.663 lone pair electrons. + NBO located 37.431 electrons involved in 15 bonds. + The remaining 2.907 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -1.8408 Y= 3.2691 Z= 0.9185 Total= 3.8626 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 1.8813 0.7108 2.9976 + XX= -44.7280 XY= 2.9132 XZ= 7.7285 YY= -69.4611 + YZ= -14.5936 ZZ= -53.8338 + In traceless form (Debye*Ang) + XX= 16.9195 XY= 4.3699 XZ= 11.5928 YY= -20.1802 + YZ= -21.8904 ZZ= 3.2607 + +--- Stop Module: scf at Fri Oct 7 14:53:42 2016 /rc=0 --- +--- Module scf spent 4 minutes and 14 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:53:42 2016 /rc=0 --- +--- Module auto spent 4 minutes and 28 seconds diff --git a/test/examples/test908.input.out b/test/examples/test908.input.out new file mode 100644 index 0000000000000000000000000000000000000000..822b4d862bf69ab0ac07ca65b704a3695ad94848 --- /dev/null +++ b/test/examples/test908.input.out @@ -0,0 +1,1483 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test908.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test908.input.772 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:53:43 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + CN + Square + NoPack + Basis set + C..... / inline + 6. 3 + 11 5 + 8236.00000000 + 1235.00000000 + 280.80000000 + 79.27000000 + 25.59000000 + 8.99700000 + 3.31900000 + 0.90590000 + 0.36430000 + 0.12850000 + 0.04402000 + 0.00053100 -0.00011300 0.00000000 0.00000000 0.00000000 + 0.00410800 -0.00087800 0.00000000 0.00000000 0.00000000 + 0.02108700 -0.00454000 0.00000000 0.00000000 0.00000000 + 0.08185300 -0.01813300 0.00000000 0.00000000 0.00000000 + 0.23481700 -0.05576000 0.00000000 0.00000000 0.00000000 + 0.43440100 -0.12689500 0.00000000 0.00000000 0.00000000 + 0.34612900 -0.17035200 0.00000000 0.00000000 0.00000000 + 0.03937800 0.14038200 1.00000000 0.00000000 0.00000000 + -0.00898300 0.59868400 0.00000000 0.00000000 0.00000000 + 0.00238500 0.39538900 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 6 4 + 18.71000000 + 4.13300000 + 1.20000000 + 0.38270000 + 0.12090000 + 0.03569000 + 0.01403100 0.00000000 0.00000000 0.00000000 + 0.08686600 0.00000000 0.00000000 0.00000000 + 0.29021600 0.00000000 0.00000000 0.00000000 + 0.50100800 1.00000000 0.00000000 0.00000000 + 0.34340600 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 1.00000000 + 3 3 + 1.09700000 + 0.31800000 + 0.10000000 + 1.00000000 0.00000000 0.00000000 + 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 1.00000000 + 2 2 + 0.76100000 + 0.26800000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 + C 0.0 0.0 -0.5859 Angstrom + End of basis + Basis set + N..... / inline + 7. 3 + 11 5 + 11420.00000000 + 1712.00000000 + 389.30000000 + 110.00000000 + 35.57000000 + 12.54000000 + 4.64400000 + 1.29300000 + 0.51180000 + 0.17870000 + 0.05760000 + 0.00052300 -0.00011500 0.00000000 0.00000000 0.00000000 + 0.00404500 -0.00089500 0.00000000 0.00000000 0.00000000 + 0.02077500 -0.00462400 0.00000000 0.00000000 0.00000000 + 0.08072700 -0.01852800 0.00000000 0.00000000 0.00000000 + 0.23307400 -0.05733900 0.00000000 0.00000000 0.00000000 + 0.43350100 -0.13207600 0.00000000 0.00000000 0.00000000 + 0.34747200 -0.17251000 0.00000000 0.00000000 0.00000000 + 0.04126200 0.15181400 1.00000000 0.00000000 0.00000000 + -0.00850800 0.59994400 0.00000000 0.00000000 0.00000000 + 0.00238400 0.38746200 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 6 4 + 26.63000000 + 5.94800000 + 1.74200000 + 0.55500000 + 0.17250000 + 0.04910000 + 0.01467000 0.00000000 0.00000000 0.00000000 + 0.09176400 0.00000000 0.00000000 0.00000000 + 0.29868300 0.00000000 0.00000000 0.00000000 + 0.49848700 1.00000000 0.00000000 0.00000000 + 0.33702300 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 1.00000000 + 3 3 + 1.65400000 + 0.46900000 + 0.15100000 + 1.00000000 0.00000000 0.00000000 + 0.00000000 1.00000000 0.00000000 + 0.00000000 0.00000000 1.00000000 + 2 2 + 1.09300000 + 0.36400000 + 1.00000000 0.00000000 + 0.00000000 1.00000000 + N 0.0 0.0 0.5859 Angstrom + End of basis + NOGUess + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END + Occupied + 6 + &RASSCF &END + Outorbitals + Canonical + Spin + 2 + Symmetry + 1 + Iterations + 50,50 + THRS + 1.0d-11 0.41d-6 0.41d-6 + Nactel + 1 0 0 + Inactive + 6 + Ras2 + 1 + LumOrb + LevShift + 0.5 + &MOTRA &END + JobIph + Frozen + 1 + >>export MOLCAS_NOCHECK=E_CCSD + &CCSDT &END + Title + CN benchmark + Denominators + 2 + Shift + 0.2,0.2 + Accuracy + 1.0d-9 + Adaptation + 1 + Extrapolation + 5,4 + Triples + 3 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:53:43 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:53:43 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + The SQUARE option is obsolete and is ignored! + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + CN + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 11 5 X + p 6 4 X + d 3 3 X + f 2 2 X + Basis set label:N.......... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 11 5 X + p 6 4 X + d 3 3 X + f 2 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C 0.000000 0.000000 -1.107191 0.000000 0.000000 -0.585900 + 2 N 0.000000 0.000000 1.107191 0.000000 0.000000 0.585900 + + + Nuclear Potential Energy 18.96692512 au + + + Basis set specifications : + Symmetry species a + Basis functions 92 + +--- Stop Module: seward at Fri Oct 7 14:53:45 2016 /rc=0 --- +--- Start Module: scf at Fri Oct 7 14:53:46 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:53:46 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + CN + Integrals generated by seward 4.2.0 , Fri Oct 7 14:53:43 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.58590 + 2 N 0.00000 0.00000 0.58590 + -------------------------------------------- + Nuclear repulsion energy = 18.966925 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 6 + Secondary orbitals 86 + Deleted orbitals 0 + Total number of orbitals 92 + Number of basis functions 92 + + Molecular charge 1.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -78.16420611 -167.82481731 70.69368608 0.00E+00 0.48E+00* 0.17E+01* 0.38E+02 0.80E+02 NoneDa 2. + 2 -84.16786996 -149.55042339 46.41562831 -0.60E+01* 0.27E+00* 0.52E+00* 0.79E+01 0.66E+02 Damp 3. + 3 -90.12778500 -158.14753278 49.05282265 -0.60E+01* 0.71E+00* 0.35E+00* 0.46E+01 0.50E+02 Damp 2. + 4 -87.41428587 -153.58271872 47.20150772 0.27E+01* 0.40E+00* 0.17E+00* 0.30E+01 0.27E+01 Damp 1. + 5 -91.43518902 -155.29202916 44.88991502 -0.40E+01* 0.59E+00* 0.18E+00* 0.24E+01 0.37E+01 Damp 1. + 6 -91.35082615 -157.67891265 47.36116138 0.84E-01* 0.11E+00* 0.96E-01* 0.82E+00 0.54E+01 Damp 1. + 7 -91.63589987 -156.29820424 45.69537925 -0.29E+00* 0.51E-01* 0.96E-01* 0.24E+00 0.57E+00 QNRc2D 1. + 8 -91.63883341 -156.43061095 45.82485242 -0.29E-02* 0.46E-01* 0.15E-01* 0.53E-01 0.20E+00 QNRc2D 6. + 9 -91.64082925 -156.39629003 45.78853566 -0.20E-02* 0.11E-01* 0.33E-02* 0.17E-01 0.97E-02 QNRc2D 5. + 10 -91.64104154 -156.38905003 45.78108336 -0.21E-03* 0.39E-01* 0.27E-02* 0.44E-01 0.52E-01 QNRc2D 2. + 11 -91.64138099 -156.40296182 45.79465571 -0.34E-03* 0.28E-02* 0.89E-03* 0.38E-01 0.96E-01 QNRc2D 2. + 12 -91.64138844 -156.40604554 45.79773198 -0.74E-05* 0.32E-03* 0.10E-03 0.69E-02 0.21E-01 QNRc2D 2. + 13 -91.64138857 -156.40732527 45.79901157 -0.14E-06* 0.38E-04* 0.16E-04 0.12E-02 0.15E-02 QNRc2D 2. + 14 -91.64138857 -156.40709405 45.79878035 -0.29E-08* 0.65E-05 0.17E-05 0.13E-03 0.13E-03 QNRc2D 3. + 15 -91.64138857 -156.40709170 45.79877800 -0.42E-10 0.78E-06 0.33E-06 0.14E-04 0.75E-05 QNRc2D 4. + + Convergence after 15 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -91.6413885741 + One-electron energy -156.4070916957 + Two-electron energy 45.7987779990 + Nuclear repulsion energy 18.9669251226 + Kinetic energy (interpolated) 91.5159342703 + Virial theorem 1.0013708466 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000003332 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -16.0962 -11.8448 -1.6537 -0.9860 -0.9120 -0.9120 -0.5245 -0.2049 -0.2049 -0.1052 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 + + 1 C 1s 0.0002 -0.9990 -0.0156 0.0072 0.0000 0.0000 -0.0062 0.0000 0.0000 0.0028 + 2 C 1s 0.0007 0.0025 0.5923 0.7306 0.0000 0.0000 -0.3707 0.0000 0.0000 0.2535 + 3 C 1s 0.0005 0.0003 0.0053 0.0085 0.0000 0.0000 0.0073 0.0000 0.0000 0.0164 + 4 C 1s -0.0056 -0.0139 -0.1241 -0.0613 0.0000 0.0000 -0.1326 0.0000 0.0000 -0.5371 + 5 C 1s -0.0005 -0.0035 0.0307 -0.0110 0.0000 0.0000 0.0007 0.0000 0.0000 -3.3846 + 6 C 2px 0.0000 0.0000 0.0000 0.0000 -0.6777 0.0000 0.0000 0.0000 0.7162 0.0000 + 7 C 2px 0.0000 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0000 0.0136 0.0000 + 8 C 2px 0.0000 0.0000 0.0000 0.0000 0.1699 0.0000 0.0000 0.0000 0.1891 0.0000 + 9 C 2px 0.0000 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 0.0000 0.2125 0.0000 + 10 C 2py 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6777 0.0000 0.7162 0.0000 0.0000 + 11 C 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.0000 0.0136 0.0000 0.0000 + 12 C 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.1699 0.0000 0.1891 0.0000 0.0000 + 13 C 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0000 0.2125 0.0000 0.0000 + 14 C 2pz 0.0008 0.0098 0.3364 -0.0417 0.0000 0.0000 0.7418 0.0000 0.0000 -0.1987 + 15 C 2pz -0.0008 -0.0100 -0.0540 -0.0329 0.0000 0.0000 -0.0184 0.0000 0.0000 -0.0662 + 16 C 2pz -0.0033 -0.0110 -0.1099 0.0171 0.0000 0.0000 -0.1133 0.0000 0.0000 -0.6914 + 17 C 2pz 0.0000 -0.0011 0.0005 -0.0015 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0408 + 18 C 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 19 C 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 C 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 21 C 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0000 -0.0251 0.0000 0.0000 + 22 C 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0000 -0.0690 0.0000 0.0000 + 23 C 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 0.0000 -0.0790 0.0000 0.0000 + 24 C 3d0 -0.0003 -0.0001 0.0209 0.0034 0.0000 0.0000 0.0115 0.0000 0.0000 0.0049 + 25 C 3d0 -0.0002 -0.0030 0.0071 -0.0085 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0557 + 26 C 3d0 -0.0006 -0.0021 -0.0112 0.0083 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.1243 + 27 C 3d1+ 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0000 -0.0251 0.0000 + 28 C 3d1+ 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0000 -0.0690 0.0000 + 29 C 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0142 0.0000 0.0000 0.0000 -0.0790 0.0000 + 30 C 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 31 C 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 32 C 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 33 C 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 34 C 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 35 C 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 36 C 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 37 C 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0005 0.0000 0.0000 + 38 C 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 -0.0007 0.0000 0.0000 + 39 C 4f0 -0.0005 -0.0006 0.0090 0.0016 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0040 + 40 C 4f0 0.0002 -0.0008 -0.0080 -0.0049 0.0000 0.0000 -0.0075 0.0000 0.0000 -0.0158 + 41 C 4f1+ 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0000 0.0005 0.0000 + 42 C 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 -0.0007 0.0000 + 43 C 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 44 C 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 45 C 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 46 C 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 47 N 1s 0.9995 0.0017 -0.0096 -0.0094 0.0000 0.0000 -0.0034 0.0000 0.0000 0.0053 + 48 N 1s -0.0019 0.0031 0.7714 -0.6412 0.0000 0.0000 -0.0584 0.0000 0.0000 0.0889 + 49 N 1s 0.0003 0.0000 0.0017 -0.0086 0.0000 0.0000 0.0011 0.0000 0.0000 0.0030 + 50 N 1s 0.0072 0.0099 -0.1993 -0.1075 0.0000 0.0000 -0.1244 0.0000 0.0000 0.7737 + 51 N 1s 0.0007 0.0059 -0.0673 0.0034 0.0000 0.0000 -0.0782 0.0000 0.0000 2.4227 + 52 N 2px 0.0000 0.0000 0.0000 0.0000 -0.7076 0.0000 0.0000 0.0000 -0.6451 0.0000 + 53 N 2px 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 0.0000 0.0000 -0.0015 0.0000 + 54 N 2px 0.0000 0.0000 0.0000 0.0000 0.0368 0.0000 0.0000 0.0000 -0.1218 0.0000 + 55 N 2px 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0000 -0.2125 0.0000 + 56 N 2py 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7076 0.0000 -0.6451 0.0000 0.0000 + 57 N 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 -0.0015 0.0000 0.0000 + 58 N 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.0000 -0.1218 0.0000 0.0000 + 59 N 2py 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0000 -0.2125 0.0000 0.0000 + 60 N 2pz -0.0047 -0.0005 -0.2648 -0.5151 0.0000 0.0000 -0.5820 0.0000 0.0000 0.1078 + 61 N 2pz 0.0027 -0.0009 0.0251 0.0145 0.0000 0.0000 0.0319 0.0000 0.0000 -0.0354 + 62 N 2pz -0.0003 -0.0009 0.1301 0.0809 0.0000 0.0000 0.0931 0.0000 0.0000 -0.2686 + 63 N 2pz 0.0000 -0.0006 0.0234 -0.0020 0.0000 0.0000 0.0121 0.0000 0.0000 -0.7215 + 64 N 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 65 N 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 66 N 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 67 N 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.0000 -0.0075 0.0000 0.0000 + 68 N 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 0.0000 -0.0242 0.0000 0.0000 + 69 N 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 -0.0195 0.0000 0.0000 + 70 N 3d0 0.0004 0.0001 0.0138 0.0101 0.0000 0.0000 0.0109 0.0000 0.0000 0.0016 + 71 N 3d0 -0.0003 -0.0007 0.0125 0.0138 0.0000 0.0000 0.0026 0.0000 0.0000 0.0206 + 72 N 3d0 0.0000 -0.0011 -0.0218 0.0072 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0377 + 73 N 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.0000 -0.0075 0.0000 + 74 N 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0370 0.0000 0.0000 0.0000 -0.0242 0.0000 + 75 N 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 0.0000 0.0000 -0.0195 0.0000 + 76 N 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 77 N 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 78 N 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 79 N 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 80 N 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 81 N 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 82 N 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 83 N 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0000 0.0012 0.0000 0.0000 + 84 N 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0013 0.0000 0.0000 + 85 N 4f0 -0.0002 0.0006 -0.0050 -0.0030 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0007 + 86 N 4f0 0.0003 0.0004 0.0009 -0.0017 0.0000 0.0000 0.0005 0.0000 0.0000 0.0009 + 87 N 4f1+ 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0000 0.0012 0.0000 + 88 N 4f1+ 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0000 0.0013 0.0000 + 89 N 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 90 N 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 91 N 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 92 N 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + Orbital 11 12 13 + Energy -0.0856 -0.0759 -0.0759 + Occ. No. 0.0000 0.0000 0.0000 + + 1 C 1s 0.0128 0.0000 0.0000 + 2 C 1s 0.1101 0.0000 0.0000 + 3 C 1s 0.0023 0.0000 0.0000 + 4 C 1s 1.0540 0.0000 0.0000 + 5 C 1s 2.7622 0.0000 0.0000 + 6 C 2px 0.0000 0.0000 0.3111 + 7 C 2px 0.0000 0.0000 0.0118 + 8 C 2px 0.0000 0.0000 0.1909 + 9 C 2px 0.0000 0.0000 -1.2159 + 10 C 2py 0.0000 0.3111 0.0000 + 11 C 2py 0.0000 0.0118 0.0000 + 12 C 2py 0.0000 0.1909 0.0000 + 13 C 2py 0.0000 -1.2159 0.0000 + 14 C 2pz -0.0349 0.0000 0.0000 + 15 C 2pz 0.0660 0.0000 0.0000 + 16 C 2pz 0.6758 0.0000 0.0000 + 17 C 2pz 1.7174 0.0000 0.0000 + 18 C 3d2- 0.0000 0.0000 0.0000 + 19 C 3d2- 0.0000 0.0000 0.0000 + 20 C 3d2- 0.0000 0.0000 0.0000 + 21 C 3d1- 0.0000 -0.0005 0.0000 + 22 C 3d1- 0.0000 0.0371 0.0000 + 23 C 3d1- 0.0000 0.0155 0.0000 + 24 C 3d0 -0.0083 0.0000 0.0000 + 25 C 3d0 0.0093 0.0000 0.0000 + 26 C 3d0 0.0714 0.0000 0.0000 + 27 C 3d1+ 0.0000 0.0000 -0.0005 + 28 C 3d1+ 0.0000 0.0000 0.0371 + 29 C 3d1+ 0.0000 0.0000 0.0155 + 30 C 3d2+ 0.0000 0.0000 0.0000 + 31 C 3d2+ 0.0000 0.0000 0.0000 + 32 C 3d2+ 0.0000 0.0000 0.0000 + 33 C 4f3- 0.0000 0.0000 0.0000 + 34 C 4f3- 0.0000 0.0000 0.0000 + 35 C 4f2- 0.0000 0.0000 0.0000 + 36 C 4f2- 0.0000 0.0000 0.0000 + 37 C 4f1- 0.0000 0.0060 0.0000 + 38 C 4f1- 0.0000 0.0087 0.0000 + 39 C 4f0 -0.0010 0.0000 0.0000 + 40 C 4f0 0.0101 0.0000 0.0000 + 41 C 4f1+ 0.0000 0.0000 0.0060 + 42 C 4f1+ 0.0000 0.0000 0.0087 + 43 C 4f2+ 0.0000 0.0000 0.0000 + 44 C 4f2+ 0.0000 0.0000 0.0000 + 45 C 4f3+ 0.0000 0.0000 0.0000 + 46 C 4f3+ 0.0000 0.0000 0.0000 + 47 N 1s -0.0054 0.0000 0.0000 + 48 N 1s -0.1875 0.0000 0.0000 + 49 N 1s -0.0035 0.0000 0.0000 + 50 N 1s -0.7507 0.0000 0.0000 + 51 N 1s -3.1357 0.0000 0.0000 + 52 N 2px 0.0000 0.0000 -0.0050 + 53 N 2px 0.0000 0.0000 -0.0090 + 54 N 2px 0.0000 0.0000 -0.1206 + 55 N 2px 0.0000 0.0000 0.1186 + 56 N 2py 0.0000 -0.0050 0.0000 + 57 N 2py 0.0000 -0.0090 0.0000 + 58 N 2py 0.0000 -0.1206 0.0000 + 59 N 2py 0.0000 0.1186 0.0000 + 60 N 2pz -0.0161 0.0000 0.0000 + 61 N 2pz 0.0082 0.0000 0.0000 + 62 N 2pz 0.3668 0.0000 0.0000 + 63 N 2pz 0.4884 0.0000 0.0000 + 64 N 3d2- 0.0000 0.0000 0.0000 + 65 N 3d2- 0.0000 0.0000 0.0000 + 66 N 3d2- 0.0000 0.0000 0.0000 + 67 N 3d1- 0.0000 -0.0076 0.0000 + 68 N 3d1- 0.0000 0.0030 0.0000 + 69 N 3d1- 0.0000 0.0159 0.0000 + 70 N 3d0 0.0004 0.0000 0.0000 + 71 N 3d0 -0.0234 0.0000 0.0000 + 72 N 3d0 -0.0404 0.0000 0.0000 + 73 N 3d1+ 0.0000 0.0000 -0.0076 + 74 N 3d1+ 0.0000 0.0000 0.0030 + 75 N 3d1+ 0.0000 0.0000 0.0159 + 76 N 3d2+ 0.0000 0.0000 0.0000 + 77 N 3d2+ 0.0000 0.0000 0.0000 + 78 N 3d2+ 0.0000 0.0000 0.0000 + 79 N 4f3- 0.0000 0.0000 0.0000 + 80 N 4f3- 0.0000 0.0000 0.0000 + 81 N 4f2- 0.0000 0.0000 0.0000 + 82 N 4f2- 0.0000 0.0000 0.0000 + 83 N 4f1- 0.0000 0.0021 0.0000 + 84 N 4f1- 0.0000 -0.0082 0.0000 + 85 N 4f0 0.0020 0.0000 0.0000 + 86 N 4f0 0.0026 0.0000 0.0000 + 87 N 4f1+ 0.0000 0.0000 0.0021 + 88 N 4f1+ 0.0000 0.0000 -0.0082 + 89 N 4f2+ 0.0000 0.0000 0.0000 + 90 N 4f2+ 0.0000 0.0000 0.0000 + 91 N 4f3+ 0.0000 0.0000 0.0000 + 92 N 4f3+ 0.0000 0.0000 0.0000 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C N + 1s 3.4034 3.6137 + 2px 0.8002 1.1324 + 2pz 0.2458 0.7129 + 2py 0.8002 1.1324 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0182 0.0404 + 3d0 0.0068 0.0133 + 3d1- 0.0182 0.0404 + 3d2- 0.0000 0.0000 + 4f3+ 0.0000 0.0000 + 4f2+ 0.0000 0.0000 + 4f1+ 0.0044 0.0044 + 4f0 0.0026 0.0014 + 4f1- 0.0044 0.0044 + 4f2- 0.0000 0.0000 + 4f3- 0.0000 0.0000 + Total 5.3042 6.6958 + + N-E 0.6958 0.3042 + + Total electronic charge= 12.000000 + + Total charge= 1.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 1.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.6187 Total= 2.6187 + Center of Charge (Ang) + X= 0.00000000 Y= 0.00000000 Z= -0.54520877 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0451 + XX= -9.0648 XY= 0.0000 XZ= 0.0000 YY= -9.0648 + YZ= 0.0000 ZZ= -3.4335 + In traceless form (Debye*Ang) + XX= -2.8156 XY= 0.0000 XZ= 0.0000 YY= -2.8156 + YZ= 0.0000 ZZ= 5.6312 +--- Stop Module: scf at Fri Oct 7 14:53:51 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 14:53:52 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 14:53:52 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + CN + Integrals generated by seward 4.2.0 , Fri Oct 7 14:53:43 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.58590 + 2 N 0.00000 0.00000 0.58590 + -------------------------------------------- + Nuclear repulsion energy = 18.966925 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 1 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 1 + Number of secondary orbitals 85 + Spin quantum number 0.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 6 + Active orbitals 1 + RAS1 orbitals 0 + RAS2 orbitals 1 + RAS3 orbitals 0 + Secondary orbitals 85 + Deleted orbitals 0 + Number of basis functions 92 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 1 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 50 + Maximum number of SX iterations 50 + Threshold for RASSCF energy 0.100E-10 + Threshold for max MO rotation 0.410E-06 + Threshold for max BLB element 0.410E-06 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 7 1 -92.16591936 0.00E+00 0.70E-01* 6 23 1 -0.11E+00* 0.30 0.00 SX NO 0.11 + 2 1 6 1 -92.20449634 -0.39E-01* 0.21E-01* 5 9 1 0.28E-01* 0.32 0.00 SX NO 0.04 + 3 1 6 1 -92.21017348 -0.57E-02* -0.47E-01* 4 7 1 -0.29E-01* 0.31 0.00 SX NO 0.04 + 4 1 6 1 -92.21295235 -0.28E-02* 0.26E-01* 5 9 1 0.18E-01* 0.32 0.00 SX NO 0.04 + 5 1 6 1 -92.21478444 -0.18E-02* 0.93E-01* 4 7 1 -0.20E-01* 0.32 2.12 QN YES 0.05 + 6 1 6 1 -92.21772066 -0.29E-02* 0.43E-01* 4 32 1 0.11E-01* 0.32 1.28 QN YES 0.06 + 7 1 5 1 -92.21829400 -0.57E-03* -0.39E-02* 4 32 1 0.53E-02* 0.33 1.17 QN YES 0.05 + 8 1 5 1 -92.21841322 -0.12E-03* -0.16E-02* 7 31 1 -0.14E-02* 0.33 1.30 QN YES 0.06 + 9 1 5 1 -92.21843178 -0.19E-04* 0.49E-03* 5 9 1 0.97E-03* 0.33 1.27 QN YES 0.06 + 10 1 4 1 -92.21843378 -0.20E-05* 0.10E-03* 5 9 1 0.23E-03* 0.33 1.16 QN YES 0.11 + 11 1 4 1 -92.21843388 -0.11E-06* -0.28E-04* 4 10 1 0.44E-04* 0.33 1.20 QN YES 0.07 + 12 1 3 1 -92.21843389 -0.91E-08* -0.13E-04* 4 10 1 0.19E-04* 0.33 1.25 QN YES 0.06 + 13 1 3 1 -92.21843389 -0.97E-09* -0.36E-05* 4 10 1 0.51E-05* 0.33 1.20 QN YES 0.05 + 14 1 3 1 -92.21843389 -0.75E-10* -0.96E-06* 4 10 1 0.97E-06* 0.33 1.19 QN YES 0.05 + 15 1 2 1 -92.21843389 -0.52E-11 -0.19E-06 4 32 1 -0.29E-06 0.33 1.21 QN YES 0.11 + Convergence after 15 iterations + 16 1 2 1 -92.21843389 -0.53E-12 -0.19E-06 5 13 1 -0.87E-07 0.33 1.21 QN YES 0.07 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -92.218434 + conf/sym 1 Coeff Weight + 1 u 1.00000 1.00000 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.000000 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 1 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 1 + Number of secondary orbitals 85 + Spin quantum number 0.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 6 + Active orbitals 1 + RAS1 orbitals 0 + RAS2 orbitals 1 + RAS3 orbitals 0 + Secondary orbitals 85 + Deleted orbitals 0 + Number of basis functions 92 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 1 + Number of determinants 1 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -92.21843389 + RASSCF energy for state 1 -92.21843389 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.690E-06 + Max non-diagonal density matrix element -0.193E-06 + Maximum BLB matrix element -0.873E-07 + (orbital pair 5, 13 in symmetry 1) + Norm of electronic gradient 0.256E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -92.21843389 + + + Molecular orbitals: + ------------------- + + All orbitals are eigenfunctions of the PT2 Fock matrix + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -15.6310 -11.3553 -1.2481 -0.6289 -0.5126 -0.5126 -0.3422 0.0718 0.0734 0.0756 + + 1 C 1s 0.0005 -0.9988 -0.0182 0.0003 0.0000 0.0000 -0.0104 -0.0063 0.0229 0.0000 + 2 C 1s 0.0015 0.0011 0.5548 0.5213 0.0000 0.0000 -0.6016 0.1339 0.0677 0.0000 + 3 C 1s 0.0004 -0.0013 -0.0031 -0.0012 0.0000 0.0000 -0.0001 0.0195 -0.0014 0.0000 + 4 C 1s -0.0049 -0.0114 -0.0832 -0.0256 0.0000 0.0000 -0.0202 -0.5293 2.6091 0.0000 + 5 C 1s -0.0003 -0.0032 0.0331 0.0229 0.0000 0.0000 0.0272 -2.5875 6.4347 0.0000 + 6 C 2px 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6103 0.0000 0.0000 0.0000 -0.0396 + 7 C 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.0000 0.0000 0.0000 -0.0207 + 8 C 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0872 0.0000 0.0000 0.0000 0.0615 + 9 C 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 0.0000 -1.7752 + 10 C 2py 0.0000 0.0000 0.0000 0.0000 -0.6103 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 C 2py 0.0000 0.0000 0.0000 0.0000 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 C 2py 0.0000 0.0000 0.0000 0.0000 0.0872 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 C 2py 0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 C 2pz 0.0012 0.0043 0.3604 0.1661 0.0000 0.0000 0.8063 -0.1222 0.0127 0.0000 + 15 C 2pz -0.0005 -0.0061 -0.0537 -0.0238 0.0000 0.0000 -0.0131 -0.0096 0.1981 0.0000 + 16 C 2pz -0.0029 -0.0076 -0.1099 -0.0313 0.0000 0.0000 -0.1515 -0.7881 1.6085 0.0000 + 17 C 2pz 0.0000 -0.0009 0.0001 0.0031 0.0000 0.0000 -0.0014 0.8709 2.3211 0.0000 + 18 C 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 19 C 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 C 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 21 C 3d1- 0.0000 0.0000 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 + 22 C 3d1- 0.0000 0.0000 0.0000 0.0000 -0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 + 23 C 3d1- 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 + 24 C 3d0 -0.0002 -0.0005 0.0222 0.0107 0.0000 0.0000 0.0006 0.0069 0.0004 0.0000 + 25 C 3d0 -0.0001 -0.0021 0.0057 0.0008 0.0000 0.0000 -0.0202 -0.0835 0.1056 0.0000 + 26 C 3d0 -0.0005 -0.0015 -0.0115 0.0015 0.0000 0.0000 -0.0163 -0.0502 0.3866 0.0000 + 27 C 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0000 0.0073 + 28 C 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0242 0.0000 0.0000 0.0000 0.0627 + 29 C 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 -0.0830 + 30 C 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 31 C 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 32 C 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 33 C 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 34 C 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 35 C 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 36 C 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 37 C 4f1- 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 + 38 C 4f1- 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 + 39 C 4f0 -0.0005 -0.0005 0.0081 0.0056 0.0000 0.0000 0.0102 -0.0029 0.0038 0.0000 + 40 C 4f0 0.0002 -0.0005 -0.0093 -0.0055 0.0000 0.0000 -0.0049 -0.0211 0.0256 0.0000 + 41 C 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0073 + 42 C 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0070 + 43 C 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 44 C 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 45 C 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 46 C 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 47 N 1s 0.9990 0.0013 -0.0128 -0.0060 0.0000 0.0000 -0.0029 0.0032 -0.0005 0.0000 + 48 N 1s -0.0022 0.0016 0.7402 -0.5778 0.0000 0.0000 0.0789 0.0186 -0.1112 0.0000 + 49 N 1s 0.0010 0.0000 -0.0042 -0.0017 0.0000 0.0000 0.0009 0.0047 0.0032 0.0000 + 50 N 1s 0.0059 0.0091 -0.1781 -0.1841 0.0000 0.0000 -0.1059 0.6689 -1.7922 0.0000 + 51 N 1s 0.0004 0.0056 -0.0686 -0.0750 0.0000 0.0000 -0.0770 1.7271 -7.3413 0.0000 + 52 N 2px 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6502 0.0000 0.0000 0.0000 0.2165 + 53 N 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.0000 0.0000 0.0000 -0.0139 + 54 N 2px 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0000 -0.0031 + 55 N 2px 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0000 0.0000 0.0000 0.9864 + 56 N 2py 0.0000 0.0000 0.0000 0.0000 -0.6502 0.0000 0.0000 0.0000 0.0000 0.0000 + 57 N 2py 0.0000 0.0000 0.0000 0.0000 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 + 58 N 2py 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 + 59 N 2py 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 + 60 N 2pz -0.0061 0.0007 -0.2837 -0.6822 0.0000 0.0000 -0.3701 0.0487 -0.0613 0.0000 + 61 N 2pz 0.0040 -0.0012 0.0256 0.0381 0.0000 0.0000 0.0317 -0.0267 0.0585 0.0000 + 62 N 2pz 0.0006 -0.0020 0.1405 0.0926 0.0000 0.0000 0.0907 -0.2030 0.9271 0.0000 + 63 N 2pz 0.0000 -0.0008 0.0253 0.0014 0.0000 0.0000 0.0164 -1.0498 1.2990 0.0000 + 64 N 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 65 N 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 66 N 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 67 N 3d1- 0.0000 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 + 68 N 3d1- 0.0000 0.0000 0.0000 0.0000 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 + 69 N 3d1- 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 + 70 N 3d0 0.0006 0.0000 0.0147 0.0125 0.0000 0.0000 0.0103 0.0019 0.0015 0.0000 + 71 N 3d0 -0.0004 0.0000 0.0122 0.0111 0.0000 0.0000 0.0060 -0.0074 -0.0588 0.0000 + 72 N 3d0 0.0000 -0.0005 -0.0240 -0.0020 0.0000 0.0000 -0.0173 0.0369 -0.1197 0.0000 + 73 N 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 0.0000 -0.0030 + 74 N 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0350 0.0000 0.0000 0.0000 0.0260 + 75 N 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 -0.0291 + 76 N 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 77 N 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 78 N 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 79 N 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 80 N 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 81 N 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 82 N 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 83 N 4f1- 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 + 84 N 4f1- 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 + 85 N 4f0 -0.0001 0.0004 -0.0044 -0.0019 0.0000 0.0000 -0.0039 0.0004 0.0047 0.0000 + 86 N 4f0 0.0003 0.0000 0.0015 -0.0001 0.0000 0.0000 -0.0001 0.0083 0.0070 0.0000 + 87 N 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0000 -0.0007 + 88 N 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0000 -0.0055 + 89 N 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 90 N 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 91 N 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 92 N 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + + Orbital 11 12 13 + Energy 0.0756 0.1421 0.1421 + + 1 C 1s 0.0000 0.0000 0.0000 + 2 C 1s 0.0000 0.0000 0.0000 + 3 C 1s 0.0000 0.0000 0.0000 + 4 C 1s 0.0000 0.0000 0.0000 + 5 C 1s 0.0000 0.0000 0.0000 + 6 C 2px 0.0000 -0.4315 0.0000 + 7 C 2px 0.0000 -0.0930 0.0000 + 8 C 2px 0.0000 -1.3567 0.0000 + 9 C 2px 0.0000 -0.6978 0.0000 + 10 C 2py -0.0396 0.0000 -0.4315 + 11 C 2py -0.0207 0.0000 -0.0930 + 12 C 2py 0.0615 0.0000 -1.3567 + 13 C 2py -1.7752 0.0000 -0.6978 + 14 C 2pz 0.0000 0.0000 0.0000 + 15 C 2pz 0.0000 0.0000 0.0000 + 16 C 2pz 0.0000 0.0000 0.0000 + 17 C 2pz 0.0000 0.0000 0.0000 + 18 C 3d2- 0.0000 0.0000 0.0000 + 19 C 3d2- 0.0000 0.0000 0.0000 + 20 C 3d2- 0.0000 0.0000 0.0000 + 21 C 3d1- 0.0073 0.0000 0.0139 + 22 C 3d1- 0.0627 0.0000 -0.1521 + 23 C 3d1- -0.0830 0.0000 -0.3770 + 24 C 3d0 0.0000 0.0000 0.0000 + 25 C 3d0 0.0000 0.0000 0.0000 + 26 C 3d0 0.0000 0.0000 0.0000 + 27 C 3d1+ 0.0000 0.0139 0.0000 + 28 C 3d1+ 0.0000 -0.1521 0.0000 + 29 C 3d1+ 0.0000 -0.3770 0.0000 + 30 C 3d2+ 0.0000 0.0000 0.0000 + 31 C 3d2+ 0.0000 0.0000 0.0000 + 32 C 3d2+ 0.0000 0.0000 0.0000 + 33 C 4f3- 0.0000 0.0000 0.0000 + 34 C 4f3- 0.0000 0.0000 0.0000 + 35 C 4f2- 0.0000 0.0000 0.0000 + 36 C 4f2- 0.0000 0.0000 0.0000 + 37 C 4f1- 0.0073 0.0000 -0.0064 + 38 C 4f1- 0.0070 0.0000 -0.0708 + 39 C 4f0 0.0000 0.0000 0.0000 + 40 C 4f0 0.0000 0.0000 0.0000 + 41 C 4f1+ 0.0000 -0.0064 0.0000 + 42 C 4f1+ 0.0000 -0.0708 0.0000 + 43 C 4f2+ 0.0000 0.0000 0.0000 + 44 C 4f2+ 0.0000 0.0000 0.0000 + 45 C 4f3+ 0.0000 0.0000 0.0000 + 46 C 4f3+ 0.0000 0.0000 0.0000 + 47 N 1s 0.0000 0.0000 0.0000 + 48 N 1s 0.0000 0.0000 0.0000 + 49 N 1s 0.0000 0.0000 0.0000 + 50 N 1s 0.0000 0.0000 0.0000 + 51 N 1s 0.0000 0.0000 0.0000 + 52 N 2px 0.0000 0.2145 0.0000 + 53 N 2px 0.0000 0.0404 0.0000 + 54 N 2px 0.0000 0.7286 0.0000 + 55 N 2px 0.0000 1.9254 0.0000 + 56 N 2py 0.2165 0.0000 0.2145 + 57 N 2py -0.0139 0.0000 0.0404 + 58 N 2py -0.0031 0.0000 0.7286 + 59 N 2py 0.9864 0.0000 1.9254 + 60 N 2pz 0.0000 0.0000 0.0000 + 61 N 2pz 0.0000 0.0000 0.0000 + 62 N 2pz 0.0000 0.0000 0.0000 + 63 N 2pz 0.0000 0.0000 0.0000 + 64 N 3d2- 0.0000 0.0000 0.0000 + 65 N 3d2- 0.0000 0.0000 0.0000 + 66 N 3d2- 0.0000 0.0000 0.0000 + 67 N 3d1- -0.0030 0.0000 0.0105 + 68 N 3d1- 0.0260 0.0000 -0.0399 + 69 N 3d1- -0.0291 0.0000 -0.4396 + 70 N 3d0 0.0000 0.0000 0.0000 + 71 N 3d0 0.0000 0.0000 0.0000 + 72 N 3d0 0.0000 0.0000 0.0000 + 73 N 3d1+ 0.0000 0.0105 0.0000 + 74 N 3d1+ 0.0000 -0.0399 0.0000 + 75 N 3d1+ 0.0000 -0.4396 0.0000 + 76 N 3d2+ 0.0000 0.0000 0.0000 + 77 N 3d2+ 0.0000 0.0000 0.0000 + 78 N 3d2+ 0.0000 0.0000 0.0000 + 79 N 4f3- 0.0000 0.0000 0.0000 + 80 N 4f3- 0.0000 0.0000 0.0000 + 81 N 4f2- 0.0000 0.0000 0.0000 + 82 N 4f2- 0.0000 0.0000 0.0000 + 83 N 4f1- -0.0007 0.0000 -0.0058 + 84 N 4f1- -0.0055 0.0000 0.0643 + 85 N 4f0 0.0000 0.0000 0.0000 + 86 N 4f0 0.0000 0.0000 0.0000 + 87 N 4f1+ 0.0000 -0.0058 0.0000 + 88 N 4f1+ 0.0000 0.0643 0.0000 + 89 N 4f2+ 0.0000 0.0000 0.0000 + 90 N 4f2+ 0.0000 0.0000 0.0000 + 91 N 4f3+ 0.0000 0.0000 0.0000 + 92 N 4f3+ 0.0000 0.0000 0.0000 + + Von Neumann Entropy (Root 1) = 0.50000 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C N + 1s 3.3860 3.7083 + 2px 0.8191 1.1163 + 2pz 0.7456 1.1333 + 2py 0.8191 1.1163 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0214 0.0369 + 3d0 0.0085 0.0141 + 3d1- 0.0214 0.0369 + 3d2- 0.0000 0.0000 + 4f3+ 0.0000 0.0000 + 4f2+ 0.0000 0.0000 + 4f1+ 0.0031 0.0031 + 4f0 0.0034 0.0008 + 4f1- 0.0031 0.0031 + 4f2- 0.0000 0.0000 + 4f3- 0.0000 0.0000 + Total 5.8307 7.1693 + + N-E 0.1693 -0.1693 + + Total electronic charge= 13.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.3016 Total= 2.3016 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0451 + XX= -11.2019 XY= 0.0000 XZ= 0.0000 YY= -11.2019 + YZ= 0.0000 ZZ= -10.1550 + In traceless form (Debye*Ang) + XX= -0.5235 XY= 0.0000 XZ= 0.0000 YY= -0.5235 + YZ= 0.0000 ZZ= 1.0470 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C N + 1s 0.3536 0.0402 + 2px 0.0000 0.0000 + 2pz 0.5156 0.0800 + 2py 0.0000 0.0000 + 3d2+ 0.0000 0.0000 + 3d1+ 0.0000 0.0000 + 3d0 0.0022 0.0075 + 3d1- 0.0000 0.0000 + 3d2- 0.0000 0.0000 + 4f3+ 0.0000 0.0000 + 4f2+ 0.0000 0.0000 + 4f1+ 0.0000 0.0000 + 4f0 0.0008 0.0001 + 4f1- 0.0000 0.0000 + 4f2- 0.0000 0.0000 + 4f3- 0.0000 0.0000 + Total 0.8722 0.1278 + + Total electronic spin= 1.000000 + + Canonical orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 14:54:01 2016 /rc=0 --- +--- Module rasscf spent 9 seconds +*** +--- Start Module: motra at Fri Oct 7 14:54:02 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module MOTRA with 2000 MB of memory + at 14:54:02 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + *** WARNING: Default frozen orbitals is overwritten by user input. + *** Default values: 2 + + Header of the integral files: + CN + Integrals generated by seward 4.2.0 , Fri Oct 7 14:53:43 2016 + + + Header of MO coefficients source file: + JOBIPH + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C 0.00000 0.00000 -0.58590 + 2 N 0.00000 0.00000 0.58590 + -------------------------------------------- + Nuclear repulsion energy = 18.966925 + + + + Orbital specifications: + ----------------------- + + Symmetry species: 1 + Number of basis functions: 92 + Frozen orbitals: 1 + Deleted orbitals: 0 + Number of orbitals used: 91 + + SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC) + 1 1 1 1 92 92 92 92 91 91 91 91 8763391 170.05 10.60 + + TOTAL CPU TIME(SEC) 170.05TOTAL I/O TIME(SEC) 10.60 + +--- Stop Module: motra at Fri Oct 7 14:54:13 2016 /rc=0 --- +--- Module motra spent 11 seconds +*** +--- Start Module: ccsdt at Fri Oct 7 14:54:14 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CCSD(T) with 2000 MB of memory + at 14:54:14 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Standard Fortran IO handling used + Integrals for CCSD will be produced + Integrals for Noniterative T3 will be produced + ROHF open shell reference function + + Actual numbers of frozen and deleted orbitals : + ----------------------------------------------- + + Symmetry species 1 + Frozen orbitals 1 + Deleted orbitals 0 + + + Wave function specifications from previous RASSCF: + -------------------------------------------------- + + Number of closed shell electrons 12 + Number of electrons in active shells 1 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 6 + Number of active orbitals 1 + Number of secondary orbitals 85 + Spin quantum number 0.5 + State symmetry 1 + Number of configuration state fnc. 1 + Number of root(s) available 1 + CI root used 1 + This is a high spin open shell RHF reference function + + + Orbital specifications from previous RASSCF: + -------------------------------------------- + + Symmetry species 1 + Frozen orbitals 0 + Inactive orbitals 6 + Active orbitals 1 + Secondary orbitals 85 + Deleted orbitals 0 + Number of basis functions 92 + + + SCF energy: -92.21843389 + ----------- + + Required WRK size-sum : 1721215 + + **************************************************************************************************************** + * CN benchmark * + **************************************************************************************************************** + + + Wave function specifications: + ----------------------------- + + Spin mutiplicity 2 + State symmetry 1 + + Orbital specifications: + ----------------------- + + Symmetry species 1 + Total no. of orbitals 91 + No. of occupied orbitals with alpha spin 6 + No. of occupied orbitals with beta spin 5 + No. of virtual orbitals with alpha spin 85 + No. of virtual orbitals with beta spin 86 + + + Methods and options: + -------------------- + + Max no. of iterations 30 + Type of denominators orbital energies + energy convergence criterium 0.00000000100000 + + DIIS EXTRAPOLATION USED : YES + FIRST ITERATION OF EXT. : 5 + EXTRAPOLATION CYCLE : 4 + + SPIN ADAPTATION : T2 DDVV + RST. INF. WILL BE SAVED IN : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .20000D+00 + DENOMINATOR SHIFT FOR VIRT. : .20000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX OPERATIONS : ESSL + + + nproc, myid 1 0 + Basic Work space requirements : 1655585 + Max Size 262143980 + Final Work space requirements : 1920577 + Allocation of work space : Done + + Iteration Total enegy Corr. energy Difference + 1 -92.49238855 -0.27395466 -0.27395466 + 2 -92.53690251 -0.31846861 -0.04451395 + 3 -92.55131847 -0.33288457 -0.01441596 + 4 -92.55675430 -0.33832041 -0.00543584 + 5 -92.56462634 -0.34619245 -0.00787204 + 6 -92.56497943 -0.34654554 -0.00035309 + 7 -92.56530458 -0.34687069 -0.00032515 + 8 -92.56562178 -0.34718788 -0.00031720 + 9 -92.56558845 -0.34715455 0.00003333 + 10 -92.56559326 -0.34715937 -0.00000482 + 11 -92.56558009 -0.34714620 0.00001317 + 12 -92.56558163 -0.34714773 -0.00000153 + 13 -92.56558190 -0.34714801 -0.00000027 + 14 -92.56557966 -0.34714576 0.00000224 + 15 -92.56557820 -0.34714430 0.00000146 + 16 -92.56557809 -0.34714420 0.00000011 + 17 -92.56557820 -0.34714431 -0.00000011 + 18 -92.56557816 -0.34714427 0.00000004 + 19 -92.56557810 -0.34714420 0.00000007 + 20 -92.56557808 -0.34714419 0.00000001 + 21 -92.56557809 -0.34714420 -0.00000001 + 22 -92.56557810 -0.34714421 -0.00000001 + 23 -92.56557811 -0.34714422 -0.00000001 + 24 -92.56557811 -0.34714422 0.00000000 + 25 -92.56557811 -0.34714422 0.00000000 + Convergence after 26 Iterations + + + Total energy (diff) : -92.56557811 0.00000000 + Correlation energy : -0.3471442181333 + Reference energy : -92.2184338942047 + E1aa contribution : -0.00216934 + E1bb contribution : -0.00138615 + E2aaaa contribution : -0.03866153 + E2bbbb contribution : -0.03297319 + E2abab contribution : -0.27195402 + + + Five largest amplitudes of :T1aa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 5 0 5 0 0.0285227394 + 1 0 1 0 6 0 4 0 0.0285227394 + 1 0 1 0 28 0 5 0 0.0192145616 + 1 0 1 0 29 0 4 0 -0.0192145616 + 1 0 1 0 17 0 4 0 -0.0180798068 + Euclidian norm is : 0.0757543505 + + Five largest amplitudes of :T1bb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 0 1 0 1 0 3 0 -0.1978257276 + 1 0 1 0 10 0 5 0 0.0229932551 + 1 0 1 0 9 0 4 0 0.0229932551 + 1 0 1 0 25 0 3 0 -0.0227469237 + 1 0 1 0 26 0 3 0 0.0186771576 + Euclidian norm is : 0.2082204578 + + Five largest amplitudes of :T2aaaa + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 1 1 1 9 8 5 4 -0.0187202172 + 1 1 1 1 8 5 5 4 -0.0126205338 + 1 1 1 1 9 6 5 4 0.0126205338 + 1 1 1 1 25 8 6 4 0.0112933450 + 1 1 1 1 25 9 6 5 0.0112933450 + Euclidian norm is : 0.1033359695 + + Five largest amplitudes of :T2bbbb + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 1 1 1 9 1 4 3 -0.0314963426 + 1 1 1 1 10 1 5 3 -0.0314963426 + 1 1 1 1 6 1 5 3 0.0197800522 + 1 1 1 1 7 1 4 3 0.0197800522 + 1 1 1 1 10 9 5 4 -0.0184940888 + Euclidian norm is : 0.1087590201 + + Five largest amplitudes of :T2abab + SYMA SYMB SYMI SYMJ A B I J VALUE + 1 1 1 1 8 9 4 4 -0.0517111285 + 1 1 1 1 9 10 5 5 -0.0517111285 + 1 1 1 1 8 1 4 3 -0.0482052240 + 1 1 1 1 9 1 5 3 -0.0482052240 + 1 1 1 1 5 10 5 5 0.0380060195 + Euclidian norm is : 0.3442087320 + + + Happy Landing! + + + ********************************** + Triples Contribution Calculation + ********************************** + + Warning!!!, typden is incompatible with SA + NORB 91 + NOA 6 + NOB 5 + NVA 85 + NVB 86 + + NUMBER OF IRREPS : 1 + MULTIPLICITY : 2 + OVERALL SYMMETRY STATE : 1 + METHOD : CCSD+T(CCSD)+<T3(1)WT1>+<T3(1)UT2> = CCSD(T) + TYPE OF DENOMINATOR : DIAGONAL + SPIN ADAPTATION : T2 DDVV + CCSD RESULTS LOAD FROM FILE : RSTART + PREFERENCE MATRIX MULT. : NORMAL + DENOMINATOR SHIFT FOR OCC. : .00000D+00 + DENOMINATOR SHIFT FOR VIRT. : .00000D+00 + LEVEL OF OUTPUT PRINTING : MINIMAL + INPUT/OUTPUT HANDLING : Standard SQ + MATRIX HANDLING : ESSL + IJ CYCLE SEGMENTED : NO + + + Work space requirements : 3580682 + Allocation of work space : Done + CCSD = -92.5655781123380 + T3 corr. = -0.0207862988962 + CCSD + T3= -92.5863644112342 + T3 energy decomposition into spin parts + Eaaa = -3.927062334108270E-004 + Eaab = -1.066035629769276E-002 + Eabb = -9.422533504325857E-003 + Ebbb = -3.107028607740392E-004 + + + Happy Landing! + +--- Stop Module: ccsdt at Fri Oct 7 14:55:28 2016 /rc=0 --- +--- Module ccsdt spent 1 minute and 14 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:55:28 2016 /rc=0 --- +--- Module auto spent 1 minute and 45 seconds diff --git a/test/examples/test909.input.out b/test/examples/test909.input.out new file mode 100644 index 0000000000000000000000000000000000000000..8e8210f4c19cd64eef7fa45d978e6e08dd921882 --- /dev/null +++ b/test/examples/test909.input.out @@ -0,0 +1,3057 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test909.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test909.input.26816 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:55:29 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + C10H22 + Cholesky + ChoInput + thrcom + 1.0d-4 + EndChoInput + Basis Set + C.cc-pVDZ..... + C1 0.2880966 0.0000000 5.6855918 /Angstrom + C2 -0.5361355 0.0000000 4.4080693 /Angstrom + C3 0.3556730 0.0000000 3.1667766 /Angstrom + C4 -0.4766840 0.0000000 1.8836089 /Angstrom + C5 0.4160764 0.0000000 0.6416572 /Angstrom + C6 -0.4160764 0.0000000 -0.6416572 /Angstrom + C7 0.4766840 0.0000000 -1.8836089 /Angstrom + C8 -0.3556730 0.0000000 -3.1667766 /Angstrom + C9 0.5361355 0.0000000 -4.4080693 /Angstrom + C10 -0.2880966 0.0000000 -5.6855918 /Angstrom + End Of Basis + Basis Set + H.cc-pVDZ..... + H1 0.9268583 0.8873310 5.7402420 /Angstrom + H2 0.9268583 -0.8873310 5.7402420 /Angstrom + H3 -0.3689673 0.0000000 6.5609518 /Angstrom + H4 -1.1863708 0.8824905 4.3996277 /Angstrom + H5 -1.1863708 -0.8824905 4.3996277 /Angstrom + H6 1.0069515 -0.8824124 3.1823183 /Angstrom + H7 1.0069515 0.8824124 3.1823183 /Angstrom + H8 -1.1277263 0.8825468 1.8680308 /Angstrom + H9 -1.1277263 -0.8825468 1.8680308 /Angstrom + H10 1.0671594 -0.8825269 0.6573113 /Angstrom + H11 1.0671594 0.8825269 0.6573113 /Angstrom + H12 -1.0671594 0.8825269 -0.6573113 /Angstrom + H13 -1.0671594 -0.8825269 -0.6573113 /Angstrom + H14 1.1277263 -0.8825468 -1.8680308 /Angstrom + H15 1.1277263 0.8825468 -1.8680308 /Angstrom + H16 -1.0069515 0.8824124 -3.1823183 /Angstrom + H17 -1.0069515 -0.8824124 -3.1823183 /Angstrom + H18 1.1863708 -0.8824905 -4.3996277 /Angstrom + H19 1.1863708 0.8824905 -4.3996277 /Angstrom + H20 0.3689673 0.0000000 -6.5609518 /Angstrom + H21 -0.9268583 0.8873310 -5.7402420 /Angstrom + H22 -0.9268583 -0.8873310 -5.7402420 /Angstrom + End Of Basis + &GuessOrb &End + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &SCF &END + Title + C10H22 + ChoInput + LocK + time + EndOfChoInput + Occupied + 41 + QNRThr + 0.0d0 + Iter + 50 + THREsholds + 1.0d-3 1.0d-2 1.0d-2 1.0d-2 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:55:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:55:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Cholesky decomposed two-electron repulsion integrals + - CD Threshold: 0.10E-03 + + Title: + C10H22 + + + Integrals are discarded if absolute value <: 0.10E-39 + Integral cutoff threshold is set to <: 0.10E-39 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + Basis set label:H.CC-PVDZ.......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 0.544424 0.000000 10.744211 0.288097 0.000000 5.685592 + 2 C2 -1.013149 0.000000 8.330044 -0.536136 0.000000 4.408069 + 3 C3 0.672125 0.000000 5.984340 0.355673 0.000000 3.166777 + 4 C4 -0.900802 0.000000 3.559505 -0.476684 0.000000 1.883609 + 5 C5 0.786270 0.000000 1.212556 0.416076 0.000000 0.641657 + 6 C6 -0.786270 0.000000 -1.212556 -0.416076 0.000000 -0.641657 + 7 C7 0.900802 0.000000 -3.559505 0.476684 0.000000 -1.883609 + 8 C8 -0.672125 0.000000 -5.984340 -0.355673 0.000000 -3.166777 + 9 C9 1.013149 0.000000 -8.330044 0.536136 0.000000 -4.408069 + 10 C10 -0.544424 0.000000 -10.744211 -0.288097 0.000000 -5.685592 + 11 H1 1.751508 1.676813 10.847485 0.926858 0.887331 5.740242 + 12 H2 1.751508 -1.676813 10.847485 0.926858 -0.887331 5.740242 + 13 H3 -0.697247 0.000000 12.398402 -0.368967 0.000000 6.560952 + 14 H4 -2.241916 1.667665 8.314091 -1.186371 0.882490 4.399628 + 15 H5 -2.241916 -1.667665 8.314091 -1.186371 -0.882490 4.399628 + 16 H6 1.902863 -1.667518 6.013710 1.006951 -0.882412 3.182318 + 17 H7 1.902863 1.667518 6.013710 1.006951 0.882412 3.182318 + 18 H8 -2.131094 1.667772 3.530067 -1.127726 0.882547 1.868031 + 19 H9 -2.131094 -1.667772 3.530067 -1.127726 -0.882547 1.868031 + 20 H10 2.016639 -1.667734 1.242138 1.067159 -0.882527 0.657311 + 21 H11 2.016639 1.667734 1.242138 1.067159 0.882527 0.657311 + 22 H12 -2.016639 1.667734 -1.242138 -1.067159 0.882527 -0.657311 + 23 H13 -2.016639 -1.667734 -1.242138 -1.067159 -0.882527 -0.657311 + 24 H14 2.131094 -1.667772 -3.530067 1.127726 -0.882547 -1.868031 + 25 H15 2.131094 1.667772 -3.530067 1.127726 0.882547 -1.868031 + 26 H16 -1.902863 1.667518 -6.013710 -1.006951 0.882412 -3.182318 + 27 H17 -1.902863 -1.667518 -6.013710 -1.006951 -0.882412 -3.182318 + 28 H18 2.241916 -1.667665 -8.314091 1.186371 -0.882490 -4.399628 + 29 H19 2.241916 1.667665 -8.314091 1.186371 0.882490 -4.399628 + 30 H20 0.697247 0.000000 -12.398402 0.368967 0.000000 -6.560952 + 31 H21 -1.751508 1.676813 -10.847485 -0.926858 0.887331 -5.740242 + 32 H22 -1.751508 -1.676813 -10.847485 -0.926858 -0.887331 -5.740242 + + ************************************************* + **** InterNuclear Distances / Bohr, Angstrom **** + ************************************************* + + Atom centers Bohr Angstrom + 13 H3 1 C1 2.068355 1.094526 + 30 H20 10 C10 + 11 H1 1 C1 2.068676 1.094696 + 12 H2 1 C1 + 31 H21 10 C10 + 32 H22 10 C10 + 14 H4 2 C2 2.071528 1.096206 + 15 H5 2 C2 + 28 H18 9 C9 + 29 H19 9 C9 + 18 H8 4 C4 2.072667 1.096808 + 19 H9 4 C4 + 20 H10 5 C5 + 21 H11 5 C5 + 22 H12 6 C6 + 23 H13 6 C6 + 24 H14 7 C7 + 25 H15 7 C7 + 16 H6 3 C3 2.072726 1.096839 + 17 H7 3 C3 + 26 H16 8 C8 + 27 H17 8 C8 + 2 C2 1 C1 2.873019 1.520336 + 10 C10 9 C9 + 3 C3 2 C2 2.888334 1.528440 + 9 C9 8 C8 + 4 C4 3 C3 2.890316 1.529489 + 8 C8 7 C7 + 6 C6 5 C5 2.890339 1.529501 + 5 C5 4 C4 2.890395 1.529531 + 7 C7 6 C6 + 17 H7 16 H6 3.335036 1.764825 + 27 H17 26 H16 + 15 H5 14 H4 3.335331 1.764981 + 29 H19 28 H18 + 21 H11 20 H10 3.335468 1.765054 + 23 H13 22 H12 + 19 H9 18 H8 3.335543 1.765094 + 25 H15 24 H14 + 13 H3 11 H1 3.348648 1.772028 + 13 H3 12 H2 + 31 H21 30 H20 + 32 H22 30 H20 + 12 H2 11 H1 3.353625 1.774662 + 32 H22 31 H21 + 14 H4 1 C1 4.055894 2.146287 + 15 H5 1 C1 + 28 H18 10 C10 + 29 H19 10 C10 + 16 H6 2 C2 4.080336 2.159221 + 17 H7 2 C2 + 26 H16 9 C9 + 27 H17 9 C9 + 13 H3 2 C2 4.080605 2.159363 + 30 H20 9 C9 + 18 H8 3 C3 4.082028 2.160116 + 19 H9 3 C3 + 20 H10 4 C4 + 21 H11 4 C4 + 22 H12 7 C7 + 23 H13 7 C7 + 24 H14 8 C8 + 25 H15 8 C8 + 20 H10 6 C6 4.082054 2.160130 + 21 H11 6 C6 + 22 H12 5 C5 + 23 H13 5 C5 + 18 H8 5 C5 4.082074 2.160141 + 19 H9 5 C5 + 24 H14 6 C6 + 25 H15 6 C6 + 16 H6 4 C4 4.082190 2.160202 + 17 H7 4 C4 + 26 H16 7 C7 + 27 H17 7 C7 + 14 H4 3 C3 4.086622 2.162547 + 15 H5 3 C3 + 28 H18 8 C8 + 29 H19 8 C8 + 11 H1 2 C2 4.097871 2.168500 + 12 H2 2 C2 + 31 H21 9 C9 + 32 H22 9 C9 + 14 H4 13 H3 4.674260 2.473512 + 15 H5 13 H3 + 30 H20 28 H18 + 30 H20 29 H19 + 14 H4 11 H1 4.729229 2.502600 + 15 H5 12 H2 + 31 H21 29 H19 + 32 H22 28 H18 + 20 H10 19 H9 4.736909 2.506664 + 21 H11 18 H8 + 24 H14 23 H13 + 25 H15 22 H12 + 22 H12 21 H11 4.736978 2.506701 + 23 H13 20 H10 + 18 H8 17 H7 4.737224 2.506831 + 19 H9 16 H6 + 26 H16 25 H15 + 27 H17 24 H14 + 16 H6 15 H5 4.740353 2.508487 + 17 H7 14 H4 + 28 H18 27 H17 + 29 H19 26 H16 + 3 C3 1 C1 4.761584 2.519722 + 10 C10 8 C8 + 4 C4 2 C2 4.771861 2.525160 + 9 C9 7 C7 + 20 H10 16 H6 4.772928 2.525725 + 21 H11 17 H7 + 26 H16 22 H12 + 27 H17 23 H13 + 5 C5 3 C3 4.773149 2.525842 + 8 C8 6 C6 + 6 C6 4 C4 4.773436 2.525993 + 7 C7 5 C5 + 22 H12 18 H8 4.773577 2.526068 + 23 H13 19 H9 + 24 H14 20 H10 + 25 H15 21 H11 + 18 H8 14 H4 4.785308 2.532276 + 19 H9 15 H5 + 28 H18 24 H14 + 29 H19 25 H15 + 16 H6 12 H2 4.836153 2.559182 + 17 H7 11 H1 + 31 H21 26 H16 + 32 H22 27 H17 + 16 H6 1 C1 5.196500 2.749869 + 17 H7 1 C1 + 26 H16 10 C10 + 27 H17 10 C10 + 18 H8 2 C2 5.202984 2.753301 + 19 H9 2 C2 + 24 H14 9 C9 + 25 H15 9 C9 + 20 H10 3 C3 5.203608 2.753631 + 21 H11 3 C3 + 22 H12 8 C8 + 23 H13 8 C8 + 16 H6 5 C5 5.203698 2.753678 + 17 H7 5 C5 + 26 H16 6 C6 + 27 H17 6 C6 + 20 H10 7 C7 5.204057 2.753868 + 21 H11 7 C7 + 22 H12 4 C4 + 23 H13 4 C4 + 18 H8 6 C6 5.204084 2.753882 + 19 H9 6 C6 + 24 H14 5 C5 + 25 H15 5 C5 + 14 H4 4 C4 5.213999 2.759129 + 15 H5 4 C4 + 28 H18 7 C7 + 29 H19 7 C7 + 11 H1 3 C3 5.256134 2.781426 + 12 H2 3 C3 + 31 H21 8 C8 + 32 H22 8 C8 + + + Nuclear Potential Energy 520.89973209 au + + + Basis set specifications : + Symmetry species a + Basis functions 250 + + Cholesky vectors 1119 + + +--- Stop Module: seward at Fri Oct 7 14:55:56 2016 /rc=0 --- +--- Module seward spent 27 seconds +*** +--- Start Module: guessorb at Fri Oct 7 14:55:56 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUESSORB with 2000 MB of memory + at 14:55:56 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Threshold for linear dependence due to S: 0.100E-04 +Threshold for linear dependence due to T: 0.100E+07 + +Total number of basis functions 250 +Deleted orbitals 0 + +--- Stop Module: guessorb at Fri Oct 7 14:55:57 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:55:58 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:55:58 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Detected Cholesky or RI/DF calculation BUT userspecified ### + ### EThr will be used. Ethr = 0.10000000E-02 ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + C10H22 + Integrals generated by seward 4.2.0 , Fri Oct 7 14:55:29 2016 + + + Title: + C10H22 + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.28810 0.00000 5.68559 + 2 C2 -0.53614 0.00000 4.40807 + 3 C3 0.35567 0.00000 3.16678 + 4 C4 -0.47668 0.00000 1.88361 + 5 C5 0.41608 0.00000 0.64166 + 6 C6 -0.41608 0.00000 -0.64166 + 7 C7 0.47668 0.00000 -1.88361 + 8 C8 -0.35567 0.00000 -3.16678 + 9 C9 0.53614 0.00000 -4.40807 + 10 C10 -0.28810 0.00000 -5.68559 + 11 H1 0.92686 0.88733 5.74024 + 12 H2 0.92686 -0.88733 5.74024 + 13 H3 -0.36897 0.00000 6.56095 + 14 H4 -1.18637 0.88249 4.39963 + 15 H5 -1.18637 -0.88249 4.39963 + 16 H6 1.00695 -0.88241 3.18232 + 17 H7 1.00695 0.88241 3.18232 + 18 H8 -1.12773 0.88255 1.86803 + 19 H9 -1.12773 -0.88255 1.86803 + 20 H10 1.06716 -0.88253 0.65731 + 21 H11 1.06716 0.88253 0.65731 + 22 H12 -1.06716 0.88253 -0.65731 + 23 H13 -1.06716 -0.88253 -0.65731 + 24 H14 1.12773 -0.88255 -1.86803 + 25 H15 1.12773 0.88255 -1.86803 + 26 H16 -1.00695 0.88241 -3.18232 + 27 H17 -1.00695 -0.88241 -3.18232 + 28 H18 1.18637 -0.88249 -4.39963 + 29 H19 1.18637 0.88249 -4.39963 + 30 H20 0.36897 0.00000 -6.56095 + 31 H21 -0.92686 0.88733 -5.74024 + 32 H22 -0.92686 -0.88733 -5.74024 + -------------------------------------------- + Nuclear repulsion energy = 520.899732 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 41 + Secondary orbitals 209 + Deleted orbitals 0 + Total number of orbitals 250 + Number of basis functions 250 + + Molecular charge 0.000 + + SCF Algorithm: LK-Cholesky + The actual AO density is used + Number of density matrices in core 50 + Maximum number of NDDO SCF iterations 50 + Maximum number of HF SCF iterations 50 + Threshold for SCF energy change 0.10E-02 + Threshold for density matrix 0.10E-01 + Threshold for Fock matrix 0.10E-01 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.00E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-01 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected guessorb starting orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + + Cholesky SCF timing from CHO_LK_SCF + ------------------------------------ + + - - - - - - - - - - - - - - - - - - - - - - - - - + Fock matrix construction CPU WALL + - - - - - - - - - - - - - - - - - - - - - - - - - + READ VECTORS 0.59 0.10 + COULOMB 3.97 0.26 + SCREENING OVERHEAD 1.40 0.16 + MO HALF-TRANSFORM VECTORS 3.21 0.34 + EXCHANGE 25.84 2.33 + + TOTAL 36.32 3.25 + - - - - - - - - - - - - - - - - - - - - - - - - - + + 1 -390.15241294 -1541.58664393 630.53449890 0.00E+00 0.27E+00* 0.15E+00* 0.12E+02 0.32E+03 NoneDa 39. + + Cholesky SCF timing from CHO_LK_SCF + ------------------------------------ + + - - - - - - - - - - - - - - - - - - - - - - - - - + Fock matrix construction CPU WALL + - - - - - - - - - - - - - - - - - - - - - - - - - + READ VECTORS 0.35 0.08 + COULOMB 3.44 0.24 + SCREENING OVERHEAD 1.11 0.16 + MO HALF-TRANSFORM VECTORS 6.03 0.57 + EXCHANGE 31.13 2.49 + + TOTAL 43.35 3.58 + - - - - - - - - - - - - - - - - - - - - - - - - - + + 2 -391.38283411 -1566.89105184 654.60848564 -0.12E+01* 0.93E-01* 0.54E-01* 0.16E+02 0.32E+03 Damp 46. + + Cholesky SCF timing from CHO_LK_SCF + ------------------------------------ + + - - - - - - - - - - - - - - - - - - - - - - - - - + Fock matrix construction CPU WALL + - - - - - - - - - - - - - - - - - - - - - - - - - + READ VECTORS 0.17 0.07 + COULOMB 2.80 0.21 + SCREENING OVERHEAD 0.87 0.12 + MO HALF-TRANSFORM VECTORS 12.01 1.35 + EXCHANGE 35.27 3.45 + + TOTAL 52.16 5.29 + - - - - - - - - - - - - - - - - - - - - - - - - - + + 3 -391.50709746 -1557.18807729 644.78124774 -0.12E+00* 0.93E-02 0.16E-01* 0.15E+02 0.32E+03 c2Diis 56. + + Cholesky SCF timing from CHO_LK_SCF + ------------------------------------ + + - - - - - - - - - - - - - - - - - - - - - - - - - + Fock matrix construction CPU WALL + - - - - - - - - - - - - - - - - - - - - - - - - - + READ VECTORS 0.20 0.14 + COULOMB 5.62 0.35 + SCREENING OVERHEAD 0.74 0.09 + MO HALF-TRANSFORM VECTORS 10.02 1.80 + EXCHANGE 32.01 3.21 + + TOTAL 49.36 5.66 + - - - - - - - - - - - - - - - - - - - - - - - - - + + 4 -391.53140059 -1560.22342194 647.79228926 -0.24E-01* 0.22E-02 0.24E-02 0.16E+02 0.32E+03 c2Diis 53. + + Cholesky SCF timing from CHO_LK_SCF + ------------------------------------ + + - - - - - - - - - - - - - - - - - - - - - - - - - + Fock matrix construction CPU WALL + - - - - - - - - - - - - - - - - - - - - - - - - - + READ VECTORS 0.16 0.06 + COULOMB 3.06 0.23 + SCREENING OVERHEAD 0.75 0.14 + MO HALF-TRANSFORM VECTORS 10.96 1.66 + EXCHANGE 34.50 3.54 + + TOTAL 50.38 5.72 + - - - - - - - - - - - - - - - - - - - - - - - - - + + 5 -391.53173423 -1560.24639283 647.81492651 -0.33E-03 0.12E-02 0.61E-03 0.16E+02 0.32E+03 c2Diis 54. + + Convergence after 5 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -391.5317342336 + One-electron energy -1560.2463928329 + Two-electron energy 647.8149265136 + Nuclear repulsion energy 520.8997320857 + Kinetic energy (interpolated) 391.1637904941 + Virial theorem 1.0009406385 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0011514958 + Max non-diagonal Fock matrix element 0.0006133250 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2181 -11.2181 -11.2160 -11.2160 -11.2144 -11.2143 -11.2138 -11.2134 -11.2134 -11.2133 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.0012 0.0651 -0.0195 0.0002 0.0039 0.0053 -0.0067 -0.0242 0.9992 0.0066 + 2 C1 2s 0.0000 0.0005 -0.0005 0.0000 -0.0002 -0.0001 0.0000 -0.0003 0.0101 0.0001 + 3 C1 *s 0.0001 0.0021 0.0001 0.0001 0.0008 0.0004 -0.0001 0.0004 -0.0129 -0.0002 + 4 C1 2px 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 + 5 C1 *px 0.0000 -0.0005 0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 -0.0002 + 6 C1 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 C1 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 C1 2pz 0.0000 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 + 9 C1 *pz -0.0001 -0.0008 0.0000 -0.0001 -0.0005 -0.0003 0.0001 -0.0001 0.0012 0.0001 + 10 C1 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 C1 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 C1 *d0 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 + 13 C1 *d1+ 0.0000 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 + 14 C1 *d2+ 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 + 15 C2 1s -0.0181 0.9896 -0.1406 0.0015 0.0094 0.0102 -0.0041 0.0016 -0.0674 -0.0025 + 16 C2 2s -0.0002 0.0105 -0.0018 -0.0001 -0.0001 0.0000 -0.0002 0.0000 -0.0007 -0.0002 + 17 C2 *s 0.0003 -0.0147 0.0052 0.0002 -0.0006 -0.0008 0.0010 0.0001 0.0028 0.0007 + 18 C2 2px 0.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 19 C2 *px 0.0000 -0.0012 0.0009 0.0000 -0.0005 -0.0004 0.0004 0.0000 0.0005 0.0000 + 20 C2 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 21 C2 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 22 C2 2pz 0.0000 0.0001 -0.0002 0.0000 0.0001 0.0001 -0.0001 0.0000 0.0002 0.0000 + 23 C2 *pz -0.0001 0.0004 -0.0010 -0.0002 -0.0005 0.0001 -0.0004 -0.0001 0.0013 -0.0005 + 24 C2 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 25 C2 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 26 C2 *d0 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 + 27 C2 *d1+ 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 + 28 C2 *d2+ 0.0000 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 + 29 C3 1s -0.0027 0.1417 0.9768 -0.0101 -0.1077 -0.1199 0.0552 0.0001 0.0110 0.0261 + 30 C3 2s -0.0001 0.0012 0.0105 -0.0002 -0.0016 -0.0015 0.0005 0.0000 -0.0002 0.0005 + 31 C3 *s 0.0003 0.0015 -0.0155 0.0002 0.0043 0.0042 -0.0024 0.0001 -0.0003 -0.0024 + 32 C3 2px 0.0000 0.0000 0.0004 0.0000 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000 + 33 C3 *px 0.0000 -0.0009 0.0013 0.0001 -0.0007 -0.0007 0.0009 0.0000 0.0006 0.0007 + 34 C3 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 35 C3 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 36 C3 2pz 0.0000 0.0002 0.0000 0.0000 -0.0001 -0.0001 0.0002 0.0000 -0.0002 0.0001 + 37 C3 *pz -0.0003 0.0015 0.0000 -0.0004 -0.0012 -0.0006 0.0000 -0.0003 0.0015 0.0008 + 38 C3 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 39 C3 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 40 C3 *d0 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 + 41 C3 *d1+ 0.0000 0.0001 -0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 + 42 C3 *d2+ 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 C4 1s -0.0002 0.0094 0.1713 -0.0015 0.5690 0.6699 -0.3936 -0.0028 -0.0045 -0.2177 + 44 C4 2s -0.0001 -0.0001 0.0015 -0.0001 0.0059 0.0075 -0.0045 -0.0001 -0.0004 -0.0027 + 45 C4 *s 0.0001 -0.0003 0.0012 0.0002 -0.0081 -0.0112 0.0083 0.0002 0.0015 0.0074 + 46 C4 2px 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0003 0.0002 0.0000 0.0000 0.0002 + 47 C4 *px -0.0001 -0.0005 0.0010 0.0001 -0.0008 -0.0008 0.0010 0.0000 0.0003 0.0017 + 48 C4 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 49 C4 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 50 C4 2pz 0.0000 -0.0001 0.0002 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 -0.0002 + 51 C4 *pz -0.0005 0.0008 0.0013 -0.0003 -0.0013 0.0003 -0.0005 -0.0002 0.0010 -0.0009 + 52 C4 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 53 C4 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 C4 *d0 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0003 0.0001 0.0000 0.0000 0.0001 + 55 C4 *d1+ 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0001 0.0000 0.0001 0.0000 + 56 C4 *d2+ 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 + 57 C5 1s 0.0000 0.0005 0.0197 0.0021 0.3927 0.2252 0.5883 0.0078 -0.0027 0.6729 + 58 C5 2s -0.0001 -0.0003 0.0001 -0.0003 0.0039 0.0023 0.0064 -0.0001 0.0000 0.0078 + 59 C5 *s 0.0002 0.0010 -0.0006 0.0009 -0.0031 -0.0010 -0.0087 0.0004 -0.0002 -0.0154 + 60 C5 2px 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0004 + 61 C5 *px -0.0001 0.0000 0.0005 0.0000 -0.0003 -0.0008 0.0005 0.0000 0.0001 0.0024 + 62 C5 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 63 C5 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 64 C5 2pz 0.0000 -0.0001 -0.0001 0.0001 0.0001 0.0001 -0.0002 0.0000 0.0000 0.0001 + 65 C5 *pz -0.0005 0.0011 0.0005 -0.0010 0.0002 0.0012 -0.0012 -0.0006 0.0005 0.0007 + 66 C5 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 67 C5 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 68 C5 *d0 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0002 0.0000 0.0000 -0.0002 + 69 C5 *d1+ 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 + 70 C5 *d2+ 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0000 + 71 C6 1s 0.0005 0.0000 0.0025 0.0197 0.3970 -0.2119 0.5877 -0.0030 0.0078 -0.6752 + 72 C6 2s -0.0003 -0.0001 -0.0003 0.0001 0.0039 -0.0022 0.0064 0.0000 -0.0001 -0.0078 + 73 C6 *s 0.0010 0.0003 0.0009 -0.0006 -0.0031 0.0009 -0.0086 -0.0003 0.0004 0.0154 + 74 C6 2px 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0004 + 75 C6 *px 0.0000 0.0001 0.0000 -0.0005 0.0003 -0.0008 -0.0005 -0.0001 0.0000 0.0024 + 76 C6 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 77 C6 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 78 C6 2pz 0.0001 0.0000 -0.0001 0.0001 -0.0001 0.0001 0.0002 0.0000 0.0000 0.0001 + 79 C6 *pz -0.0011 0.0004 0.0010 -0.0005 -0.0002 0.0012 0.0012 -0.0006 0.0005 0.0007 + 80 C6 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 81 C6 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 82 C6 *d0 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.0002 0.0000 0.0000 0.0002 + 83 C6 *d1+ 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 -0.0001 + 84 C6 *d2+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0000 0.0000 0.0000 + 85 C7 1s 0.0094 0.0001 0.0020 0.1720 0.5866 -0.6568 -0.3896 -0.0044 -0.0030 0.2175 + 86 C7 2s -0.0001 -0.0001 0.0000 0.0015 0.0061 -0.0074 -0.0045 -0.0004 -0.0001 0.0027 + 87 C7 *s -0.0003 0.0001 0.0002 0.0012 -0.0084 0.0110 0.0082 0.0015 0.0002 -0.0074 + 88 C7 2px 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0003 -0.0002 0.0000 0.0000 0.0002 + 89 C7 *px 0.0005 0.0001 -0.0001 -0.0010 0.0008 -0.0008 -0.0010 -0.0003 0.0000 0.0017 + 90 C7 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 91 C7 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 92 C7 2pz 0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.0002 + 93 C7 *pz -0.0008 0.0004 0.0003 -0.0013 0.0012 0.0003 0.0005 -0.0010 0.0002 -0.0009 + 94 C7 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 95 C7 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 96 C7 *d0 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0003 0.0001 0.0000 0.0000 -0.0001 + 97 C7 *d1+ 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0001 0.0001 0.0000 0.0000 + 98 C7 *d2+ 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 + 99 C8 1s 0.1411 0.0025 0.0099 0.9768 -0.1113 0.1178 0.0547 0.0110 0.0007 -0.0261 + 100 C8 2s 0.0012 -0.0001 0.0001 0.0105 -0.0016 0.0015 0.0005 -0.0002 0.0000 -0.0005 + 101 C8 *s 0.0015 0.0004 -0.0001 -0.0155 0.0044 -0.0041 -0.0024 -0.0003 0.0001 0.0024 + 102 C8 2px 0.0000 0.0000 0.0000 -0.0004 0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0000 + 103 C8 *px 0.0009 0.0001 -0.0001 -0.0013 0.0007 -0.0006 -0.0009 -0.0006 -0.0001 0.0007 + 104 C8 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 105 C8 *py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 106 C8 2pz -0.0002 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0002 0.0002 0.0000 0.0001 + 107 C8 *pz -0.0015 0.0002 0.0003 0.0000 0.0012 -0.0006 0.0000 -0.0016 0.0002 0.0008 + 108 C8 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 109 C8 *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 110 C8 *d0 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 + 111 C8 *d1+ 0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 + 112 C8 *d2+ -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 113 C9 1s 0.9897 0.0182 -0.0014 -0.1400 0.0097 -0.0100 -0.0041 -0.0673 -0.0017 0.0025 + 114 C9 2s 0.0105 0.0002 -0.0001 -0.0018 -0.0001 0.0000 -0.0002 -0.0007 0.0000 0.0002 + 115 C9 *s -0.0147 -0.0002 0.0003 0.0052 -0.0006 0.0008 0.0010 0.0028 0.0002 -0.0007 + 116 C9 2px 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 + 117 C9 *px 0.0012 0.0001 0.0000 -0.0009 0.0005 -0.0004 -0.0004 -0.0005 0.0000 0.0000 + 118 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-0.0161 -0.0136 0.0055 -0.0014 0.0126 + 221 H17 1s -0.0566 0.1688 -0.2120 -0.2032 0.2829 0.2586 -0.4320 -0.5053 0.2638 -0.0506 + 222 H17 *s 0.0673 0.0649 0.1566 0.1788 -0.2419 -0.1456 0.5057 0.4073 -0.2183 0.0761 + 223 H17 *px 0.0023 0.0037 -0.0062 0.0135 -0.0205 0.0014 0.0220 0.0433 -0.0007 -0.0077 + 224 H17 *py 0.0076 -0.0091 0.0008 0.0062 -0.0089 -0.0149 0.0107 0.0158 -0.0261 -0.0099 + 225 H17 *pz 0.0060 0.0011 -0.0033 0.0355 0.0257 -0.0161 0.0136 -0.0055 -0.0014 0.0126 + 226 H18 1s 0.0437 -0.1454 -0.2393 0.2812 0.4836 -0.0750 0.0167 -0.4956 -0.0041 -0.3922 + 227 H18 *s -0.1637 0.0520 0.1217 -0.2776 -0.3949 0.0429 -0.0824 0.4070 0.0994 0.2462 + 228 H18 *px -0.0022 -0.0022 0.0084 0.0218 0.0393 -0.0083 0.0086 -0.0445 0.0029 0.0086 + 229 H18 *py -0.0018 0.0121 0.0033 -0.0106 -0.0165 0.0186 -0.0036 0.0164 0.0039 0.0225 + 230 H18 *pz -0.0031 0.0034 -0.0029 0.0298 0.0041 -0.0045 0.0445 0.0061 0.0067 0.0113 + 231 H19 1s 0.0437 -0.1454 -0.2393 -0.2812 -0.4836 -0.0750 -0.0166 0.4956 -0.0041 -0.3922 + 232 H19 *s -0.1637 0.0520 0.1217 0.2776 0.3949 0.0429 0.0824 -0.4070 0.0993 0.2463 + 233 H19 *px -0.0022 -0.0022 0.0084 -0.0218 -0.0393 -0.0083 -0.0086 0.0445 0.0029 0.0086 + 234 H19 *py 0.0018 -0.0121 -0.0033 -0.0106 -0.0165 -0.0186 -0.0036 0.0164 -0.0039 -0.0225 + 235 H19 *pz -0.0031 0.0034 -0.0029 -0.0298 -0.0041 -0.0045 -0.0445 -0.0061 0.0067 0.0113 + 236 H20 1s 0.1115 -0.3234 0.0156 0.0000 0.0000 -0.5230 0.0000 0.0000 -0.0155 -0.2216 + 237 H20 *s 0.0300 0.4883 -0.1081 0.0000 0.0000 0.5008 0.0000 0.0000 -0.0096 0.1802 + 238 H20 *px 0.0059 0.0011 0.0117 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0093 0.0125 + 239 H20 *py 0.0000 0.0000 0.0000 0.0184 0.0139 0.0000 0.0236 -0.0123 0.0000 0.0000 + 240 H20 *pz -0.0024 0.0315 0.0166 0.0000 0.0000 0.0274 0.0000 0.0000 -0.0110 0.0392 + 241 H21 1s 0.1728 0.1769 -0.2002 -0.5105 -0.3943 0.3190 -0.5683 0.3351 -0.2336 -0.0875 + 242 H21 *s 0.0655 -0.2002 -0.0177 0.3509 0.2565 -0.2080 0.4334 -0.2259 0.1077 -0.0489 + 243 H21 *px -0.0002 0.0005 -0.0104 0.0213 0.0243 0.0098 0.0142 -0.0233 0.0039 -0.0072 + 244 H21 *py 0.0020 0.0092 -0.0067 -0.0079 -0.0073 0.0218 -0.0053 0.0061 -0.0059 0.0027 + 245 H21 *pz -0.0006 -0.0130 -0.0083 0.0051 0.0169 -0.0139 -0.0133 -0.0176 0.0141 -0.0111 + 246 H22 1s 0.1728 0.1769 -0.2002 0.5105 0.3943 0.3191 0.5683 -0.3351 -0.2336 -0.0874 + 247 H22 *s 0.0655 -0.2002 -0.0177 -0.3509 -0.2565 -0.2080 -0.4333 0.2259 0.1077 -0.0489 + 248 H22 *px -0.0002 0.0005 -0.0104 -0.0213 -0.0243 0.0098 -0.0142 0.0233 0.0039 -0.0073 + 249 H22 *py -0.0020 -0.0092 0.0067 -0.0079 -0.0073 -0.0218 -0.0053 0.0061 0.0059 -0.0027 + 250 H22 *pz -0.0006 -0.0130 -0.0083 -0.0051 -0.0169 -0.0139 0.0133 0.0176 0.0141 -0.0111 + + Orbital 81 + Energy 0.6310 + Occ. No. 0.0000 + + 1 C1 1s 0.0000 + 2 C1 2s 0.0000 + 3 C1 *s 0.0000 + 4 C1 2px 0.0000 + 5 C1 *px 0.0000 + 6 C1 2py -0.0323 + 7 C1 *py 0.1229 + 8 C1 2pz 0.0000 + 9 C1 *pz 0.0000 + 10 C1 *d2- -0.0345 + 11 C1 *d1- -0.0134 + 12 C1 *d0 0.0000 + 13 C1 *d1+ 0.0000 + 14 C1 *d2+ 0.0000 + 15 C2 1s 0.0000 + 16 C2 2s 0.0000 + 17 C2 *s 0.0000 + 18 C2 2px 0.0000 + 19 C2 *px 0.0000 + 20 C2 2py -0.0008 + 21 C2 *py 0.0476 + 22 C2 2pz 0.0000 + 23 C2 *pz 0.0000 + 24 C2 *d2- 0.0630 + 25 C2 *d1- -0.0078 + 26 C2 *d0 0.0000 + 27 C2 *d1+ 0.0000 + 28 C2 *d2+ 0.0000 + 29 C3 1s 0.0000 + 30 C3 2s 0.0000 + 31 C3 *s 0.0000 + 32 C3 2px 0.0000 + 33 C3 *px 0.0000 + 34 C3 2py -0.0062 + 35 C3 *py 0.0921 + 36 C3 2pz 0.0000 + 37 C3 *pz 0.0000 + 38 C3 *d2- -0.0773 + 39 C3 *d1- -0.0073 + 40 C3 *d0 0.0000 + 41 C3 *d1+ 0.0000 + 42 C3 *d2+ 0.0000 + 43 C4 1s 0.0000 + 44 C4 2s 0.0000 + 45 C4 *s 0.0000 + 46 C4 2px 0.0000 + 47 C4 *px 0.0000 + 48 C4 2py -0.0100 + 49 C4 *py 0.1074 + 50 C4 2pz 0.0000 + 51 C4 *pz 0.0000 + 52 C4 *d2- 0.0951 + 53 C4 *d1- -0.0048 + 54 C4 *d0 0.0000 + 55 C4 *d1+ 0.0000 + 56 C4 *d2+ 0.0000 + 57 C5 1s 0.0000 + 58 C5 2s 0.0000 + 59 C5 *s 0.0001 + 60 C5 2px 0.0000 + 61 C5 *px 0.0000 + 62 C5 2py -0.0261 + 63 C5 *py 0.1539 + 64 C5 2pz 0.0000 + 65 C5 *pz 0.0000 + 66 C5 *d2- -0.1105 + 67 C5 *d1- -0.0055 + 68 C5 *d0 0.0000 + 69 C5 *d1+ 0.0000 + 70 C5 *d2+ 0.0000 + 71 C6 1s 0.0000 + 72 C6 2s 0.0000 + 73 C6 *s 0.0000 + 74 C6 2px 0.0000 + 75 C6 *px 0.0000 + 76 C6 2py -0.0261 + 77 C6 *py 0.1539 + 78 C6 2pz 0.0000 + 79 C6 *pz 0.0000 + 80 C6 *d2- 0.1105 + 81 C6 *d1- 0.0055 + 82 C6 *d0 0.0000 + 83 C6 *d1+ 0.0000 + 84 C6 *d2+ 0.0000 + 85 C7 1s 0.0000 + 86 C7 2s 0.0000 + 87 C7 *s 0.0000 + 88 C7 2px 0.0000 + 89 C7 *px 0.0000 + 90 C7 2py -0.0100 + 91 C7 *py 0.1074 + 92 C7 2pz 0.0000 + 93 C7 *pz 0.0000 + 94 C7 *d2- -0.0951 + 95 C7 *d1- 0.0048 + 96 C7 *d0 0.0000 + 97 C7 *d1+ 0.0000 + 98 C7 *d2+ 0.0000 + 99 C8 1s 0.0000 + 100 C8 2s 0.0000 + 101 C8 *s 0.0000 + 102 C8 2px 0.0000 + 103 C8 *px 0.0000 + 104 C8 2py -0.0062 + 105 C8 *py 0.0921 + 106 C8 2pz 0.0000 + 107 C8 *pz 0.0000 + 108 C8 *d2- 0.0773 + 109 C8 *d1- 0.0073 + 110 C8 *d0 0.0000 + 111 C8 *d1+ 0.0000 + 112 C8 *d2+ 0.0000 + 113 C9 1s 0.0000 + 114 C9 2s 0.0000 + 115 C9 *s 0.0000 + 116 C9 2px 0.0000 + 117 C9 *px 0.0000 + 118 C9 2py -0.0008 + 119 C9 *py 0.0476 + 120 C9 2pz 0.0000 + 121 C9 *pz 0.0000 + 122 C9 *d2- -0.0629 + 123 C9 *d1- 0.0078 + 124 C9 *d0 0.0000 + 125 C9 *d1+ 0.0000 + 126 C9 *d2+ 0.0000 + 127 C10 1s 0.0000 + 128 C10 2s 0.0000 + 129 C10 *s 0.0000 + 130 C10 2px 0.0000 + 131 C10 *px 0.0000 + 132 C10 2py -0.0323 + 133 C10 *py 0.1229 + 134 C10 2pz 0.0000 + 135 C10 *pz 0.0000 + 136 C10 *d2- 0.0345 + 137 C10 *d1- 0.0134 + 138 C10 *d0 0.0000 + 139 C10 *d1+ 0.0000 + 140 C10 *d2+ 0.0000 + 141 H1 1s -0.2083 + 142 H1 *s 0.1473 + 143 H1 *px -0.0142 + 144 H1 *py -0.0035 + 145 H1 *pz -0.0096 + 146 H2 1s 0.2083 + 147 H2 *s -0.1473 + 148 H2 *px 0.0142 + 149 H2 *py -0.0035 + 150 H2 *pz 0.0096 + 151 H3 1s 0.0000 + 152 H3 *s 0.0000 + 153 H3 *px 0.0000 + 154 H3 *py 0.0082 + 155 H3 *pz 0.0000 + 156 H4 1s -0.2945 + 157 H4 *s 0.2482 + 158 H4 *px 0.0293 + 159 H4 *py -0.0098 + 160 H4 *pz -0.0053 + 161 H5 1s 0.2945 + 162 H5 *s -0.2482 + 163 H5 *px -0.0293 + 164 H5 *py -0.0098 + 165 H5 *pz 0.0053 + 166 H6 1s 0.3705 + 167 H6 *s -0.2888 + 168 H6 *px 0.0358 + 169 H6 *py -0.0116 + 170 H6 *pz 0.0067 + 171 H7 1s -0.3706 + 172 H7 *s 0.2888 + 173 H7 *px -0.0358 + 174 H7 *py -0.0116 + 175 H7 *pz -0.0067 + 176 H8 1s -0.4558 + 177 H8 *s 0.3630 + 178 H8 *px 0.0440 + 179 H8 *py -0.0141 + 180 H8 *pz -0.0062 + 181 H9 1s 0.4558 + 182 H9 *s -0.3630 + 183 H9 *px -0.0440 + 184 H9 *py -0.0141 + 185 H9 *pz 0.0062 + 186 H10 1s 0.5360 + 187 H10 *s -0.4396 + 188 H10 *px 0.0491 + 189 H10 *py -0.0162 + 190 H10 *pz 0.0045 + 191 H11 1s -0.5360 + 192 H11 *s 0.4396 + 193 H11 *px -0.0491 + 194 H11 *py -0.0162 + 195 H11 *pz -0.0045 + 196 H12 1s -0.5360 + 197 H12 *s 0.4396 + 198 H12 *px 0.0491 + 199 H12 *py -0.0162 + 200 H12 *pz 0.0045 + 201 H13 1s 0.5360 + 202 H13 *s -0.4396 + 203 H13 *px -0.0491 + 204 H13 *py -0.0162 + 205 H13 *pz -0.0045 + 206 H14 1s 0.4558 + 207 H14 *s -0.3630 + 208 H14 *px 0.0440 + 209 H14 *py -0.0141 + 210 H14 *pz -0.0062 + 211 H15 1s -0.4558 + 212 H15 *s 0.3630 + 213 H15 *px -0.0440 + 214 H15 *py -0.0141 + 215 H15 *pz 0.0062 + 216 H16 1s -0.3705 + 217 H16 *s 0.2888 + 218 H16 *px 0.0358 + 219 H16 *py -0.0116 + 220 H16 *pz 0.0067 + 221 H17 1s 0.3705 + 222 H17 *s -0.2888 + 223 H17 *px -0.0358 + 224 H17 *py -0.0116 + 225 H17 *pz -0.0067 + 226 H18 1s 0.2944 + 227 H18 *s -0.2481 + 228 H18 *px 0.0293 + 229 H18 *py -0.0098 + 230 H18 *pz -0.0053 + 231 H19 1s -0.2944 + 232 H19 *s 0.2481 + 233 H19 *px -0.0293 + 234 H19 *py -0.0098 + 235 H19 *pz 0.0053 + 236 H20 1s 0.0000 + 237 H20 *s 0.0000 + 238 H20 *px 0.0000 + 239 H20 *py 0.0082 + 240 H20 *pz 0.0000 + 241 H21 1s -0.2082 + 242 H21 *s 0.1472 + 243 H21 *px 0.0141 + 244 H21 *py -0.0035 + 245 H21 *pz 0.0096 + 246 H22 1s 0.2082 + 247 H22 *s -0.1472 + 248 H22 *px -0.0141 + 249 H22 *py -0.0035 + 250 H22 *pz -0.0096 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H1 H2 + 1s 2.0038 2.0042 2.0043 2.0043 2.0044 2.0044 2.0043 2.0043 2.0042 2.0039 1.2681 1.2681 + 2s 1.4492 1.4315 1.4351 1.4380 1.4383 1.4384 1.4379 1.4351 1.4315 1.4490 0.0000 0.0000 + 2px 1.1448 1.1116 1.1077 1.1076 1.1073 1.1073 1.1076 1.1077 1.1116 1.1448 0.0000 0.0000 + 2pz 1.1249 1.0767 1.0774 1.0767 1.0767 1.0767 1.0767 1.0774 1.0767 1.1249 0.0000 0.0000 + 2py 1.1606 1.1540 1.1507 1.1503 1.1499 1.1499 1.1503 1.1507 1.1540 1.1606 0.0000 0.0000 + *s -0.4298 -0.3514 -0.3706 -0.3869 -0.3891 -0.3895 -0.3867 -0.3708 -0.3514 -0.4294 -0.3248 -0.3248 + *px -0.1662 -0.1178 -0.1075 -0.1055 -0.1043 -0.1044 -0.1054 -0.1075 -0.1178 -0.1662 0.0104 0.0104 + *pz -0.1616 -0.1391 -0.1536 -0.1536 -0.1534 -0.1535 -0.1535 -0.1536 -0.1392 -0.1616 0.0046 0.0046 + *py -0.1677 -0.1706 -0.1687 -0.1685 -0.1684 -0.1684 -0.1685 -0.1688 -0.1706 -0.1677 0.0153 0.0153 + *d2+ 0.0042 0.0053 0.0052 0.0052 0.0052 0.0052 0.0052 0.0052 0.0053 0.0042 0.0000 0.0000 + *d1+ 0.0186 0.0240 0.0236 0.0236 0.0235 0.0235 0.0236 0.0236 0.0240 0.0186 0.0000 0.0000 + *d0 0.0170 0.0249 0.0235 0.0235 0.0236 0.0236 0.0235 0.0235 0.0249 0.0170 0.0000 0.0000 + *d1- 0.0043 0.0081 0.0079 0.0079 0.0079 0.0079 0.0079 0.0079 0.0081 0.0043 0.0000 0.0000 + *d2- 0.0191 0.0243 0.0245 0.0246 0.0246 0.0246 0.0246 0.0245 0.0243 0.0191 0.0000 0.0000 + Total 6.0211 6.0856 6.0597 6.0472 6.0462 6.0456 6.0477 6.0594 6.0855 6.0215 0.9736 0.9736 + + N-E -0.0211 -0.0856 -0.0597 -0.0472 -0.0462 -0.0456 -0.0477 -0.0594 -0.0855 -0.0215 0.0264 0.0264 + + H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 + 1s 1.2690 1.2739 1.2739 1.2739 1.2739 1.2746 1.2746 1.2749 1.2749 1.2749 1.2749 1.2747 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.3255 -0.3260 -0.3260 -0.3250 -0.3250 -0.3257 -0.3257 -0.3258 -0.3258 -0.3258 -0.3258 -0.3257 + *px 0.0103 0.0101 0.0101 0.0101 0.0101 0.0101 0.0101 0.0101 0.0101 0.0101 0.0101 0.0101 + *pz 0.0148 0.0037 0.0037 0.0035 0.0035 0.0036 0.0036 0.0036 0.0036 0.0036 0.0036 0.0036 + *py 0.0053 0.0151 0.0151 0.0151 0.0151 0.0151 0.0151 0.0150 0.0150 0.0150 0.0150 0.0151 + *d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.9739 0.9767 0.9767 0.9776 0.9776 0.9776 0.9776 0.9778 0.9778 0.9778 0.9778 0.9776 + + N-E 0.0261 0.0233 0.0233 0.0224 0.0224 0.0224 0.0224 0.0222 0.0222 0.0222 0.0222 0.0224 + + H15 H16 H17 H18 H19 H20 H21 H22 + 1s 1.2747 1.2739 1.2739 1.2739 1.2739 1.2690 1.2681 1.2681 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.3257 -0.3250 -0.3250 -0.3260 -0.3260 -0.3255 -0.3249 -0.3249 + *px 0.0101 0.0101 0.0101 0.0101 0.0101 0.0103 0.0104 0.0104 + *pz 0.0036 0.0035 0.0035 0.0037 0.0037 0.0148 0.0046 0.0046 + *py 0.0151 0.0151 0.0151 0.0151 0.0151 0.0053 0.0153 0.0153 + *d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.9776 0.9775 0.9776 0.9767 0.9767 0.9739 0.9735 0.9735 + + N-E 0.0224 0.0225 0.0224 0.0233 0.0233 0.0261 0.0265 0.0265 + + Total electronic charge= 82.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -0.0001 Y= 0.0000 Z= -0.0001 Total= 0.0002 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -70.0257 XY= 0.0000 XZ= -0.7827 YY= -67.4323 + YZ= -0.0002 ZZ= -72.8650 + In traceless form (Debye*Ang) + XX= 0.1230 XY= 0.0001 XZ= -1.1740 YY= 4.0130 + YZ= -0.0003 ZZ= -4.1360 + +--- Stop Module: scf at Fri Oct 7 14:56:26 2016 /rc=0 --- +--- Module scf spent 28 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:56:26 2016 /rc=0 --- +--- Module auto spent 57 seconds diff --git a/test/examples/test910.input.out b/test/examples/test910.input.out new file mode 100644 index 0000000000000000000000000000000000000000..638ce02fc4d8c62d21c44ed9240e1eca00ff7b7f --- /dev/null +++ b/test/examples/test910.input.out @@ -0,0 +1,235 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test910.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test910.input.20242 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:56:27 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + >>export MOLCASMEM=512 + &SEWARD &END + Title + H2CHfH2 + Douglas-Kroll + Basis set + Hf.ano-rcc...7s6p4d1f. + Hf 0.1274084559 -0.0956247065 3.9951014946 + End of basis + Basis set + C.ano-rcc...3s2p1d. + C -0.1035320430 0.0323071443 0.1807064930 + End of basis + Basis set + H.ano-rcc...3s2p. + H1 3.9253408643 -0.2222639524 4.1229258949 + H2 -0.2229390778 3.6587118005 4.5624594149 + H3 2.0354803876 0.0779720105 0.3698321328 + H4 -0.6752300195 0.1810514713 -1.7801317100 + End of basis + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:56:27 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 512 MB of memory + at 14:56:27 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Relativistic Douglas-Kroll integrals + Atomic mean-field integrals + Two-Electron Repulsion integrals + + Title: + H2CHfH2 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:HF.ANO-RCC...7S6P4D1F...... + + Valence basis set: + ================== + Associated Effective Charge 72.000000 au + Associated Actual Charge 72.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 24 7 X + p 21 6 X + d 15 4 X + f 11 1 X + Basis set label:C.ANO-RCC...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + Basis set label:H.ANO-RCC...3S2P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 3 X + p 4 2 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 HF 0.127408 -0.095625 3.995101 0.067422 -0.050602 2.114117 + 2 C -0.103532 0.032307 0.180706 -0.054787 0.017096 0.095626 + 3 H1 3.925341 -0.222264 4.122926 2.077201 -0.117617 2.181758 + 4 H2 -0.222939 3.658712 4.562459 -0.117974 1.936107 2.414350 + 5 H3 2.035480 0.077972 0.369832 1.077130 0.041261 0.195707 + 6 H4 -0.675230 0.181051 -1.780132 -0.357316 0.095808 -0.942005 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 HF 2 C 3 H1 4 H2 5 H3 6 H4 + 1 HF 0.000000 + 2 C 3.823521 0.000000 + 3 H1 3.802192 5.642492 0.000000 + 4 H2 3.813093 5.689009 5.697665 0.000000 + 5 H3 4.100421 2.147843 4.212770 5.958211 0.000000 + 6 H4 5.837302 2.047889 7.494932 7.247562 3.461347 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 HF 2 C 3 H1 4 H2 5 H3 6 H4 + 1 HF 0.000000 + 2 C 2.023320 0.000000 + 3 H1 2.012034 2.985878 0.000000 + 4 H2 2.017802 3.010494 3.015075 0.000000 + 5 H3 2.169849 1.136589 2.229302 3.152950 0.000000 + 6 H4 3.088967 1.083696 3.966147 3.835244 1.831666 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 5 H3 2 C 6 H4 111.15 + + + Nuclear Potential Energy 189.67966290 au + + + Basis set specifications : + Symmetry species a + Basis functions 102 + + +--- Stop Module: seward at Fri Oct 7 14:57:06 2016 /rc=0 --- +--- Module seward spent 39 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 14:57:06 2016 /rc=0 --- +--- Module auto spent 39 seconds diff --git a/test/examples/test911.input.out b/test/examples/test911.input.out new file mode 100644 index 0000000000000000000000000000000000000000..cf8d94e39647cab1f03372fde7fb769e3bda1c67 --- /dev/null +++ b/test/examples/test911.input.out @@ -0,0 +1,1218 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test911.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test911.input.18452 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 14:57:06 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Basis set + H.ANO-L...2s1p. + H1 -1.5907716854 0.7933669425 -1.1905773419 Angstrom + H2 -0.0924959171 0.2916870860 -2.0768722548 Angstrom + H3 -0.0835498382 1.7984739319 -1.1054963415 Angstrom + H4 -1.5845564648 -1.4324160117 -0.0613518424 Angstrom + H5 -0.0766935305 -1.9464548014 0.8031168244 Angstrom + H6 -0.0823415358 -1.8491636216 -0.9857987672 Angstrom + H7 -0.0889475821 0.0667272900 2.1201652731 Angstrom + H8 -0.0833513449 1.6685762520 1.3152830462 Angstrom + H9 -1.5894282881 0.6583507756 1.2949389869 Angstrom + End of basis + Basis set + N.ANO-L...3s2p1d. + N1 0.0235912756 0.0062364332 0.0122411000 Angstrom + End of basis + Basis set + O.ANO-L...3s2p1d. + O1 1.3967375927 -0.0132502556 0.0102710263 Angstrom + End of basis + Basis set + C.ANO-L...3s2p1d. + C1 -0.4913898621 0.7867716347 -1.1850069715 Angstrom + C2 -0.4849746143 -1.4166960691 -0.0638879593 Angstrom + C3 -0.4901223385 0.6537449905 1.2870041123 Angstrom + End of Basis + &GUESSORB &END + >>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,NQ_DENSITY,DFT_ENERGY + &SCF &END + KSDFT + B3LYP + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 14:57:07 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 14:57:07 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:H.ANO-L...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 2 X + p 4 1 X + Basis set label:N.ANO-L...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 7.000000 au + Associated Actual Charge 7.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + Basis set label:O.ANO-L...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + Basis set label:C.ANO-L...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 -3.006123 1.499246 -2.249865 -1.590772 0.793367 -1.190577 + 2 H2 -0.174792 0.551209 -3.924720 -0.092496 0.291687 -2.076872 + 3 H3 -0.157886 3.398623 -2.089085 -0.083550 1.798474 -1.105496 + 4 H4 -2.994378 -2.706874 -0.115938 -1.584556 -1.432416 -0.061352 + 5 H5 -0.144930 -3.678266 1.517671 -0.076694 -1.946455 0.803117 + 6 H6 -0.155603 -3.494413 -1.862890 -0.082342 -1.849164 -0.985799 + 7 H7 -0.168087 0.126096 4.006532 -0.088948 0.066727 2.120165 + 8 H8 -0.157511 3.153152 2.485525 -0.083351 1.668576 1.315283 + 9 H9 -3.003584 1.244103 2.447080 -1.589428 0.658351 1.294939 + 10 N1 0.044581 0.011785 0.023132 0.023591 0.006236 0.012241 + 11 O1 2.639452 -0.025039 0.019409 1.396738 -0.013250 0.010271 + 12 C1 -0.928592 1.486783 -2.239339 -0.491390 0.786772 -1.185007 + 13 C2 -0.916469 -2.677168 -0.120731 -0.484975 -1.416696 -0.063888 + 14 C3 -0.926197 1.235399 2.432085 -0.490122 0.653745 1.287004 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 H3 4 H4 5 H5 6 H6 + 1 H1 0.000000 + 2 H2 3.423499 0.000000 + 3 H3 3.427234 3.387862 0.000000 + 4 H4 4.716485 5.750825 7.015418 0.000000 + 5 H5 7.013372 6.892675 7.942998 3.425148 0.000000 + 6 H6 5.762972 4.540767 6.896747 3.425011 3.385573 0.000000 + 7 H7 7.005890 7.942639 6.918532 5.745294 4.546223 6.896256 + 8 H8 5.768354 6.918211 4.581191 7.011086 6.899651 7.943477 + 9 H9 4.703871 7.005855 5.772066 4.709497 5.767619 7.010019 + 10 N1 4.084832 3.990569 3.996640 4.079916 3.985730 3.986299 + 11 O1 6.272604 4.879363 4.898195 6.241041 4.831525 4.836521 + 12 C1 2.077595 2.069788 2.066808 5.134497 6.434826 5.054853 + 13 C2 5.132475 5.044089 6.431571 2.078126 2.069259 2.069281 + 14 C3 5.129948 6.437523 5.070584 5.129455 5.058719 6.435196 + + 7 H7 8 H8 9 H9 10 N1 11 O1 12 C1 + 7 H7 0.000000 + 8 H8 3.387719 0.000000 + 9 H9 3.423722 3.427255 0.000000 + 10 N1 3.990710 3.996549 4.084782 0.000000 + 11 O1 4.878756 4.899554 6.272811 2.595134 0.000000 + 12 C1 6.437448 5.069091 5.130985 2.870794 4.485364 0.000000 + 13 C2 5.045063 6.431268 5.130893 2.859157 4.438242 4.671951 + 14 C3 2.069823 2.066763 2.077460 2.871009 4.485929 4.678184 + + 13 C2 14 C3 + 13 C2 0.000000 + 14 C3 4.671739 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 H3 4 H4 5 H5 6 H6 + 1 H1 0.000000 + 2 H2 1.811638 0.000000 + 3 H3 1.813614 1.792779 0.000000 + 4 H4 2.495856 3.043205 3.712399 0.000000 + 5 H5 3.711317 3.647446 4.203254 1.812510 0.000000 + 6 H6 3.049633 2.402870 3.649601 1.812438 1.791568 0.000000 + 7 H7 3.707357 4.203064 3.661129 3.040279 2.405757 3.649342 + 8 H8 3.052482 3.660960 2.424262 3.710107 3.651138 4.203507 + 9 H9 2.489181 3.707339 3.054446 2.492159 3.052092 3.709542 + 10 N1 2.161600 2.111718 2.114931 2.158999 2.109157 2.109458 + 11 O1 3.319319 2.582048 2.592013 3.302616 2.556733 2.559376 + 12 C1 1.099416 1.095285 1.093708 2.717059 3.405163 2.674913 + 13 C2 2.715989 2.669217 3.403441 1.099697 1.095005 1.095016 + 14 C3 2.714652 3.406590 2.683238 2.714391 2.676959 3.405359 + + 7 H7 8 H8 9 H9 10 N1 11 O1 12 C1 + 7 H7 0.000000 + 8 H8 1.792704 0.000000 + 9 H9 1.811756 1.813625 0.000000 + 10 N1 2.111793 2.114883 2.161573 0.000000 + 11 O1 2.581726 2.592732 3.319429 1.373286 0.000000 + 12 C1 3.406551 2.682448 2.715200 1.519159 2.373552 0.000000 + 13 C2 2.669732 3.403281 2.715152 1.513001 2.348617 2.472290 + 14 C3 1.095303 1.093684 1.099344 1.519273 2.373851 2.475588 + + 13 C2 14 C3 + 13 C2 0.000000 + 14 C3 2.472178 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 11 O1 10 N1 12 C1 110.19 + 11 O1 10 N1 13 C2 108.83 + 11 O1 10 N1 14 C3 110.20 + 12 C1 10 N1 13 C2 109.25 + 12 C1 10 N1 14 C3 109.13 + 13 C2 10 N1 14 C3 109.23 + 1 H1 12 C1 2 H2 111.27 + 1 H1 12 C1 3 H3 111.57 + 1 H1 12 C1 10 N1 110.25 + 2 H2 12 C1 3 H3 109.97 + 2 H2 12 C1 10 N1 106.62 + 3 H3 12 C1 10 N1 106.95 + 4 H4 13 C2 5 H5 111.35 + 4 H4 13 C2 6 H6 111.34 + 4 H4 13 C2 10 N1 110.45 + 5 H5 13 C2 6 H6 109.78 + 5 H5 13 C2 10 N1 106.85 + 6 H6 13 C2 10 N1 106.87 + 7 H7 14 C3 8 H8 109.96 + 7 H7 14 C3 9 H9 111.29 + 7 H7 14 C3 10 N1 106.62 + 8 H8 14 C3 9 H9 111.58 + 8 H8 14 C3 10 N1 106.94 + 9 H9 14 C3 10 N1 110.24 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 1 H1 12 C1 10 N1 11 O1 110.25 110.19 179.36 + 1 H1 12 C1 10 N1 13 C2 110.25 109.25 59.86 + 1 H1 12 C1 10 N1 14 C3 110.25 109.13 -59.51 + 2 H2 12 C1 10 N1 11 O1 106.62 110.19 58.46 + 2 H2 12 C1 10 N1 13 C2 106.62 109.25 -61.05 + 2 H2 12 C1 10 N1 14 C3 106.62 109.13 179.59 + 3 H3 12 C1 10 N1 11 O1 106.95 110.19 -59.16 + 3 H3 12 C1 10 N1 13 C2 106.95 109.25 -178.67 + 3 H3 12 C1 10 N1 14 C3 106.95 109.13 61.97 + 4 H4 13 C2 10 N1 11 O1 110.45 108.83 179.85 + 4 H4 13 C2 10 N1 12 C1 110.45 109.25 -59.80 + 4 H4 13 C2 10 N1 14 C3 110.45 109.23 59.50 + 5 H5 13 C2 10 N1 11 O1 106.85 108.83 58.59 + 5 H5 13 C2 10 N1 12 C1 106.85 109.25 178.94 + 5 H5 13 C2 10 N1 14 C3 106.85 109.23 -61.76 + 6 H6 13 C2 10 N1 11 O1 106.87 108.83 -58.88 + 6 H6 13 C2 10 N1 12 C1 106.87 109.25 61.46 + 6 H6 13 C2 10 N1 14 C3 106.87 109.23 -179.24 + 7 H7 14 C3 10 N1 11 O1 106.62 110.20 -58.38 + 7 H7 14 C3 10 N1 12 C1 106.62 109.13 -179.50 + 7 H7 14 C3 10 N1 13 C2 106.62 109.23 61.13 + 8 H8 14 C3 10 N1 11 O1 106.94 110.20 59.23 + 8 H8 14 C3 10 N1 12 C1 106.94 109.13 -61.89 + 8 H8 14 C3 10 N1 13 C2 106.94 109.23 178.73 + 9 H9 14 C3 10 N1 11 O1 110.24 110.20 -179.30 + 9 H9 14 C3 10 N1 12 C1 110.24 109.13 59.58 + 9 H9 14 C3 10 N1 13 C2 110.24 109.23 -59.79 + + + Nuclear Potential Energy 203.07773085 au + + + Basis set specifications : + Symmetry species a + Basis functions 115 + +--- Stop Module: seward at Fri Oct 7 14:58:15 2016 /rc=0 --- +--- Module seward spent 1 minute and 8 seconds +*** +--- Start Module: guessorb at Fri Oct 7 14:58:16 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module GUESSORB with 2000 MB of memory + at 14:58:16 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Threshold for linear dependence due to S: 0.100E-04 +Threshold for linear dependence due to T: 0.100E+07 + +Total number of basis functions 115 +Deleted orbitals 0 + +--- Stop Module: guessorb at Fri Oct 7 14:58:17 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 14:58:18 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 14:58:18 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + + Integrals generated by seward 4.2.0 , Fri Oct 7 14:57:07 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 -1.59077 0.79337 -1.19058 + 2 H2 -0.09250 0.29169 -2.07687 + 3 H3 -0.08355 1.79847 -1.10550 + 4 H4 -1.58456 -1.43242 -0.06135 + 5 H5 -0.07669 -1.94645 0.80312 + 6 H6 -0.08234 -1.84916 -0.98580 + 7 H7 -0.08895 0.06673 2.12017 + 8 H8 -0.08335 1.66858 1.31528 + 9 H9 -1.58943 0.65835 1.29494 + 10 N1 0.02359 0.00624 0.01224 + 11 O1 1.39674 -0.01325 0.01027 + 12 C1 -0.49139 0.78677 -1.18501 + 13 C2 -0.48497 -1.41670 -0.06389 + 14 C3 -0.49012 0.65374 1.28700 + -------------------------------------------- + Nuclear repulsion energy = 203.077731 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 21 + Secondary orbitals 94 + Deleted orbitals 0 + Total number of orbitals 115 + Number of basis functions 115 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -248.56899346 -758.84308159 307.19635727 0.00E+00 0.53E+00* 0.34E+00* 0.86E+01 0.17E+03 NoneDa 15. + 2 -241.23204925 -778.89689420 334.58711409 0.73E+01* 0.40E+00* 0.59E-01* 0.11E+02 0.14E+02 Damp 15. + 3 -248.79819328 -775.78808118 323.91215704 -0.76E+01* 0.11E+00* 0.87E-01* 0.49E+01 0.45E+01 Damp 16. + 4 -249.69267029 -769.63266877 316.86226762 -0.89E+00* 0.14E+00* 0.87E-01* 0.13E+01 0.55E+00 QNRc2D 17. + 5 -249.70342806 -768.78577074 316.00461183 -0.11E-01* 0.31E-01* 0.14E-01* 0.35E+00 0.29E+00 QNRc2D 35. + 6 -249.70425743 -768.51987390 315.73788562 -0.83E-03* 0.10E-01* 0.25E-02* 0.11E+00 0.86E-01 QNRc2D 35. + 7 -249.70438430 -768.59782710 315.81571195 -0.13E-03* 0.21E-02* 0.87E-03* 0.71E-01 0.25E-01 QNRc2D 35. + 8 -249.70438915 -768.58976551 315.80764551 -0.48E-05* 0.81E-03* 0.13E-03 0.14E-01 0.43E-02 QNRc2D 31. + 9 -249.70438951 -768.59283720 315.81071683 -0.36E-06* 0.31E-03* 0.62E-04 0.37E-02 0.15E-02 QNRc2D 31. + 10 -249.70438958 -768.59176534 315.80964490 -0.71E-07* 0.85E-04* 0.15E-04 0.27E-02 0.41E-03 QNRc2D 32. + 11 -249.70438958 -768.59273165 315.81061121 -0.15E-08* 0.36E-04* 0.35E-05 0.68E-03 0.35E-03 QNRc2D 17. + 12 -249.70438959 -768.59219704 315.81007660 -0.32E-08* 0.48E-05 0.71E-05 0.22E-03 0.19E-03 QNRc2D 17. + 13 -249.70438959 -768.59221660 315.81009616 -0.28E-10 0.17E-05 0.23E-06 0.30E-04 0.16E-04 QNRc2D 17. + + Convergence after 13 Macro Iterations and 6 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -249.7043895862 + One-electron energy -768.5922165986 + Two-electron energy 315.8100961580 + Nuclear repulsion energy 203.0777308544 + Kinetic energy (interpolated) 248.1254332589 + Virial theorem 1.0063635408 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000002265 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -19.0489 -14.4559 -10.2257 -10.2257 -10.2247 -1.0444 -0.8247 -0.7369 -0.7368 -0.6135 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 H1 1s -0.0010 -0.0001 0.0002 -0.0006 -0.0006 0.0338 -0.0814 0.1497 -0.0671 -0.1424 + 2 H1 2s -0.0011 -0.0005 0.0002 -0.0001 -0.0003 0.0019 0.0016 -0.0198 0.0089 0.0104 + 3 H1 2px -0.0001 0.0000 -0.0012 -0.0011 0.0000 0.0052 -0.0113 0.0223 -0.0100 -0.0159 + 4 H1 2py 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0008 0.0010 -0.0015 -0.0006 -0.0011 + 5 H1 2pz -0.0001 0.0000 0.0001 0.0000 0.0001 0.0011 -0.0015 0.0011 -0.0013 0.0018 + 6 H2 1s 0.0007 0.0002 -0.0033 0.0014 -0.0005 0.0350 -0.0573 0.1717 -0.0475 -0.1412 + 7 H2 2s 0.0004 -0.0002 -0.0025 0.0015 -0.0002 0.0022 0.0022 -0.0133 0.0099 0.0097 + 8 H2 2px 0.0000 0.0000 0.0005 0.0004 0.0001 -0.0013 0.0035 -0.0087 0.0024 0.0076 + 9 H2 2py 0.0001 0.0001 -0.0007 -0.0005 0.0001 0.0014 -0.0027 0.0098 -0.0038 -0.0086 + 10 H2 2pz 0.0001 0.0000 -0.0011 -0.0008 0.0000 0.0048 -0.0081 0.0200 -0.0067 -0.0112 + 11 H3 1s 0.0007 0.0002 -0.0008 -0.0015 0.0032 0.0346 -0.0574 0.1497 -0.0971 -0.1409 + 12 H3 2s 0.0004 -0.0002 -0.0004 -0.0008 0.0028 0.0020 0.0023 -0.0165 0.0034 0.0100 + 13 H3 2px 0.0000 0.0000 0.0004 0.0005 -0.0001 -0.0014 0.0035 -0.0077 0.0050 0.0078 + 14 H3 2py -0.0001 0.0000 0.0012 0.0011 -0.0002 -0.0049 0.0085 -0.0205 0.0116 0.0137 + 15 H3 2pz 0.0000 -0.0001 0.0002 0.0001 0.0000 0.0007 -0.0009 -0.0009 0.0000 0.0033 + 16 H4 1s -0.0011 -0.0001 0.0000 -0.0008 -0.0004 0.0342 -0.0799 -0.0164 0.1629 -0.1420 + 17 H4 2s -0.0012 -0.0005 0.0000 -0.0003 0.0000 0.0019 0.0013 0.0022 -0.0217 0.0102 + 18 H4 2px -0.0001 0.0000 0.0000 0.0001 -0.0017 0.0053 -0.0110 -0.0024 0.0243 -0.0159 + 19 H4 2py -0.0001 0.0000 0.0000 0.0000 0.0001 0.0014 -0.0018 -0.0001 0.0021 0.0020 + 20 H4 2pz 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 -0.0001 -0.0014 -0.0001 0.0002 + 21 H5 1s 0.0007 0.0002 0.0027 0.0020 -0.0013 0.0358 -0.0551 -0.0446 0.1724 -0.1411 + 22 H5 2s 0.0005 -0.0002 0.0022 0.0019 -0.0007 0.0024 0.0020 -0.0021 -0.0163 0.0101 + 23 H5 2px 0.0000 0.0000 -0.0001 0.0000 0.0006 -0.0014 0.0034 0.0024 -0.0089 0.0077 + 24 H5 2py 0.0001 -0.0001 0.0001 0.0001 -0.0007 0.0035 -0.0055 -0.0028 0.0129 -0.0054 + 25 H5 2pz -0.0001 -0.0001 -0.0001 -0.0002 0.0014 -0.0037 0.0061 0.0034 -0.0191 0.0130 + 26 H6 1s 0.0007 0.0002 -0.0027 0.0020 -0.0013 0.0357 -0.0552 0.0097 0.1778 -0.1412 + 27 H6 2s 0.0005 -0.0002 -0.0022 0.0019 -0.0007 0.0023 0.0020 0.0053 -0.0156 0.0101 + 28 H6 2px 0.0000 0.0000 0.0001 0.0000 0.0006 -0.0014 0.0034 -0.0005 -0.0091 0.0077 + 29 H6 2py 0.0000 -0.0001 -0.0001 0.0001 -0.0006 0.0031 -0.0048 0.0003 0.0110 -0.0040 + 30 H6 2pz 0.0001 0.0001 -0.0001 0.0002 -0.0015 0.0040 -0.0067 -0.0004 0.0208 -0.0136 + 31 H7 1s 0.0007 0.0002 0.0033 0.0013 -0.0005 0.0350 -0.0573 -0.1589 -0.0807 -0.1412 + 32 H7 2s 0.0004 -0.0002 0.0025 0.0015 -0.0002 0.0022 0.0022 0.0111 0.0123 0.0097 + 33 H7 2px 0.0000 0.0000 -0.0005 0.0004 0.0001 -0.0014 0.0035 0.0081 0.0041 0.0076 + 34 H7 2py 0.0001 0.0001 0.0008 -0.0006 0.0001 0.0019 -0.0036 -0.0107 -0.0068 -0.0098 + 35 H7 2pz -0.0001 0.0000 -0.0010 0.0007 0.0000 -0.0046 0.0078 0.0172 0.0098 0.0102 + 36 H8 1s 0.0007 0.0002 0.0007 -0.0015 0.0032 0.0346 -0.0575 -0.1275 -0.1249 -0.1409 + 37 H8 2s 0.0004 -0.0002 0.0004 -0.0008 0.0028 0.0020 0.0023 0.0155 0.0066 0.0100 + 38 H8 2px 0.0000 0.0000 -0.0004 0.0005 -0.0001 -0.0014 0.0035 0.0066 0.0065 0.0077 + 39 H8 2py -0.0001 0.0000 -0.0012 0.0011 -0.0002 -0.0048 0.0084 0.0178 0.0153 0.0140 + 40 H8 2pz 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0012 0.0018 0.0011 0.0015 -0.0018 + 41 H9 1s -0.0010 -0.0001 -0.0002 -0.0006 -0.0006 0.0338 -0.0814 -0.1335 -0.0954 -0.1424 + 42 H9 2s -0.0011 -0.0005 -0.0002 -0.0001 -0.0003 0.0018 0.0017 0.0176 0.0126 0.0104 + 43 H9 2px -0.0001 0.0000 0.0012 -0.0012 0.0000 0.0052 -0.0113 -0.0199 -0.0143 -0.0159 + 44 H9 2py 0.0000 0.0000 -0.0001 -0.0001 0.0001 -0.0006 0.0008 0.0015 -0.0005 -0.0009 + 45 H9 2pz 0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0012 0.0016 0.0010 0.0015 -0.0019 + 46 N1 1s -0.0006 -0.9976 0.0000 0.0002 0.0001 -0.0351 0.0044 0.0000 0.0000 -0.0134 + 47 N1 2s -0.0038 0.0139 0.0000 0.0009 0.0006 0.5596 -0.2275 0.0000 0.0000 0.3744 + 48 N1 3s -0.0026 0.0198 0.0000 0.0004 0.0003 -0.0579 0.0036 0.0000 -0.0002 -0.0658 + 49 N1 2px -0.0048 -0.0003 0.0000 0.0008 0.0006 0.0691 0.3068 0.0002 -0.0044 -0.0974 + 50 N1 3px -0.0052 -0.0004 0.0000 0.0011 0.0008 -0.0178 -0.0635 -0.0001 0.0013 0.0138 + 51 N1 2py 0.0000 -0.0001 0.0001 0.0011 -0.0012 -0.0025 -0.0047 0.0446 -0.2887 0.0037 + 52 N1 3py 0.0000 -0.0001 0.0001 0.0011 -0.0013 0.0015 0.0003 -0.0067 0.0436 0.0003 + 53 N1 2pz 0.0000 0.0000 -0.0017 0.0001 -0.0001 -0.0002 -0.0005 -0.2869 -0.0445 0.0003 + 54 N1 3pz 0.0000 0.0000 -0.0018 0.0001 -0.0001 0.0001 0.0001 0.0423 0.0066 0.0000 + 55 N1 3d2- 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0005 -0.0005 -0.0021 0.0136 0.0001 + 56 N1 3d1- 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0001 0.0000 + 57 N1 3d0 0.0002 0.0000 0.0000 -0.0002 0.0001 -0.0066 -0.0137 -0.0001 -0.0140 0.0017 + 58 N1 3d1+ 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0136 0.0021 0.0000 + 59 N1 3d2+ -0.0003 0.0000 0.0000 0.0001 0.0002 0.0112 0.0235 0.0000 -0.0085 -0.0029 + 60 O1 1s -0.9991 -0.0006 0.0000 0.0001 0.0001 -0.0169 -0.0098 0.0000 0.0000 -0.0031 + 61 O1 2s 0.0045 -0.0039 0.0000 0.0007 0.0006 0.4097 0.6309 0.0009 -0.0097 -0.3009 + 62 O1 3s 0.0103 -0.0029 0.0000 0.0011 0.0008 -0.0186 -0.0010 0.0000 -0.0003 -0.0147 + 63 O1 2px -0.0023 0.0017 0.0000 -0.0004 -0.0003 -0.1263 -0.0805 0.0000 0.0000 -0.0811 + 64 O1 3px -0.0037 0.0015 0.0000 -0.0007 -0.0005 0.0393 0.0194 0.0000 0.0000 0.0029 + 65 O1 2py 0.0000 0.0000 0.0000 0.0003 -0.0004 0.0013 0.0010 0.0075 -0.0487 0.0023 + 66 O1 3py 0.0000 0.0000 0.0000 0.0004 -0.0006 -0.0005 -0.0003 -0.0007 0.0046 -0.0002 + 67 O1 2pz 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0002 0.0001 -0.0476 -0.0074 0.0002 + 68 O1 3pz 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0001 0.0000 0.0047 0.0007 0.0000 + 69 O1 3d2- 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0004 -0.0003 -0.0008 0.0053 -0.0003 + 70 O1 3d1- 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 + 71 O1 3d0 -0.0003 0.0000 0.0000 0.0001 -0.0001 -0.0090 -0.0055 0.0000 -0.0005 -0.0036 + 72 O1 3d1+ 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0052 0.0008 0.0000 + 73 O1 3d2+ 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0155 0.0095 0.0000 -0.0003 0.0063 + 74 C1 1s -0.0002 -0.0010 0.7158 0.6985 0.0141 -0.0219 0.0307 -0.0600 0.0270 0.0301 + 75 C1 2s -0.0017 -0.0059 0.0011 0.0033 0.0017 0.0898 -0.1444 0.3315 -0.1490 -0.1663 + 76 C1 3s -0.0012 -0.0030 -0.0091 -0.0070 0.0013 -0.0299 0.0477 -0.0976 0.0439 0.0518 + 77 C1 2px -0.0005 -0.0012 0.0001 -0.0011 -0.0009 0.0286 0.0168 0.0097 -0.0051 0.0540 + 78 C1 3px -0.0005 -0.0008 0.0002 -0.0009 -0.0008 -0.0040 0.0003 -0.0116 0.0053 -0.0085 + 79 C1 2py 0.0003 0.0015 0.0014 0.0023 -0.0032 -0.0367 0.0325 -0.0234 -0.0334 -0.0910 + 80 C1 3py 0.0003 0.0009 0.0013 0.0022 -0.0029 0.0084 -0.0094 0.0111 0.0055 0.0212 + 81 C1 2pz -0.0004 -0.0023 -0.0050 -0.0004 0.0007 0.0559 -0.0507 0.0005 -0.0287 0.1402 + 82 C1 3pz -0.0004 -0.0014 -0.0046 -0.0004 0.0006 -0.0129 0.0144 -0.0081 0.0103 -0.0333 + 83 C1 3d2- 0.0000 0.0001 0.0002 0.0002 0.0000 -0.0050 -0.0002 -0.0028 0.0000 -0.0061 + 84 C1 3d1- 0.0001 0.0004 0.0006 0.0004 -0.0003 -0.0107 0.0088 -0.0055 -0.0012 -0.0174 + 85 C1 3d0 0.0000 -0.0002 -0.0006 -0.0001 0.0000 0.0069 -0.0073 0.0000 -0.0072 0.0110 + 86 C1 3d1+ 0.0001 -0.0002 -0.0004 -0.0003 0.0000 0.0077 0.0003 0.0033 -0.0024 0.0093 + 87 C1 3d2+ -0.0001 0.0000 0.0001 0.0001 -0.0002 -0.0026 0.0048 -0.0026 -0.0031 -0.0036 + 88 C2 1s -0.0003 -0.0010 -0.0002 -0.0195 1.0000 -0.0224 0.0298 0.0066 -0.0657 0.0303 + 89 C2 2s -0.0018 -0.0060 0.0000 0.0023 0.0032 0.0920 -0.1403 -0.0363 0.3623 -0.1662 + 90 C2 3s -0.0012 -0.0031 0.0000 0.0023 -0.0113 -0.0305 0.0464 0.0107 -0.1067 0.0520 + 91 C2 2px -0.0006 -0.0012 0.0000 -0.0012 -0.0008 0.0290 0.0181 -0.0011 0.0104 0.0521 + 92 C2 3px -0.0006 -0.0008 0.0000 -0.0011 -0.0006 -0.0044 -0.0003 0.0013 -0.0131 -0.0081 + 93 C2 2py -0.0005 -0.0028 0.0002 0.0035 -0.0044 0.0684 -0.0598 0.0009 0.0166 0.1670 + 94 C2 3py -0.0005 -0.0017 0.0002 0.0032 -0.0042 -0.0157 0.0169 0.0008 -0.0143 -0.0395 + 95 C2 2pz 0.0000 -0.0001 -0.0033 0.0002 -0.0002 0.0036 -0.0032 -0.0474 -0.0039 0.0089 + 96 C2 3pz 0.0000 -0.0001 -0.0030 0.0002 -0.0002 -0.0009 0.0009 0.0117 0.0004 -0.0021 + 97 C2 3d2- 0.0001 -0.0003 0.0000 0.0000 -0.0006 0.0092 0.0006 -0.0004 0.0047 0.0109 + 98 C2 3d1- 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0013 -0.0010 -0.0083 -0.0003 0.0020 + 99 C2 3d0 0.0001 0.0003 0.0000 -0.0002 0.0005 -0.0073 0.0043 -0.0004 -0.0033 -0.0121 + 100 C2 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0014 0.0001 0.0006 + 101 C2 3d2+ 0.0000 0.0003 0.0000 -0.0004 0.0008 -0.0110 0.0116 0.0000 -0.0049 -0.0171 + 102 C3 1s -0.0002 -0.0010 -0.6984 0.7159 0.0141 -0.0219 0.0307 0.0535 0.0384 0.0301 + 103 C3 2s -0.0017 -0.0059 -0.0010 0.0033 0.0017 0.0898 -0.1445 -0.2954 -0.2118 -0.1663 + 104 C3 3s -0.0012 -0.0030 0.0090 -0.0072 0.0013 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-0.0024 -0.0018 + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.5056 -0.5053 -0.4830 -0.4344 -0.4342 -0.3998 -0.3982 -0.3971 -0.3778 -0.2035 + Occ. 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-0.0775 -0.1125 -0.0050 -0.0545 + 102 C3 1s -0.0521 -0.0326 -0.0388 0.0002 -0.0566 + 103 C3 2s -0.3854 -0.2344 -0.0876 0.0028 -0.2536 + 104 C3 3s 0.0156 0.0052 -0.3248 -0.0028 -0.2586 + 105 C3 2px -0.9123 -0.5827 -0.1977 0.0268 -0.0135 + 106 C3 3px -0.9997 -0.6397 -0.1731 0.0254 0.0440 + 107 C3 2py 0.1157 -0.8767 -0.1053 1.4973 -0.0076 + 108 C3 3py 0.1789 -0.8716 -0.1318 1.5701 -0.0176 + 109 C3 2pz -0.8794 -0.0674 -0.2042 -0.7358 -0.0399 + 110 C3 3pz -0.8042 0.0146 -0.2555 -0.7787 -0.0675 + 111 C3 3d2- -0.0667 0.0768 -0.0182 -0.0882 0.0650 + 112 C3 3d1- -0.0702 -0.0860 0.0296 0.0560 0.0777 + 113 C3 3d0 -0.0872 -0.0064 0.0771 -0.0640 0.0532 + 114 C3 3d1+ 0.0010 -0.0589 -0.0383 0.0451 0.1368 + 115 C3 3d2+ -0.0358 0.0059 -0.0808 -0.0366 0.0134 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 H3 H4 H5 H6 H7 H8 H9 N1 O1 C1 + 1s 0.8671 0.8289 0.8292 0.8704 0.8289 0.8290 0.8290 0.8292 0.8670 1.9955 1.9982 2.0011 + 2s 0.0469 0.0517 0.0511 0.0460 0.0513 0.0513 0.0517 0.0512 0.0469 1.3356 1.8808 0.8552 + 2px 0.0282 0.0133 0.0135 0.0282 0.0136 0.0135 0.0134 0.0135 0.0282 0.9724 0.9443 1.0450 + 2pz 0.0088 0.0195 0.0080 0.0114 0.0216 0.0230 0.0177 0.0076 0.0085 1.0445 1.8646 0.9394 + 2py 0.0103 0.0130 0.0245 0.0077 0.0108 0.0094 0.0149 0.0250 0.0107 1.0425 1.8669 1.0528 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0542 -0.0103 -0.0171 + 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0930 -0.0162 0.0106 + 3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0987 -0.0023 0.0148 + 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0996 -0.0025 0.0049 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0336 0.0125 0.0343 + 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0523 0.0057 0.0154 + 3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.0044 0.0328 + 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.0004 0.0221 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0523 0.0057 0.0133 + Total 0.9614 0.9266 0.9264 0.9637 0.9261 0.9263 0.9266 0.9264 0.9613 6.9292 8.5521 6.0245 + + N-E 0.0386 0.0734 0.0736 0.0363 0.0739 0.0737 0.0734 0.0736 0.0387 0.0708 -0.5521 -0.0245 + + C2 C3 + 1s 2.0011 2.0011 + 2s 0.8543 0.8552 + 2px 1.0437 1.0451 + 2pz 1.1359 0.9134 + 2py 0.8562 1.0787 + 3s -0.0167 -0.0171 + 3px 0.0113 0.0106 + 3pz -0.0028 0.0171 + 3py 0.0228 0.0026 + 3d2+ 0.0363 0.0332 + 3d1+ 0.0117 0.0160 + 3d0 0.0220 0.0315 + 3d1- 0.0320 0.0243 + 3d2- 0.0173 0.0127 + Total 6.0251 6.0245 + + N-E -0.0251 -0.0245 + + Total electronic charge= 42.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 H2 H3 H4 H5 H6 H7 H8 H9 N1 + Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 + Electronic -0.8748 -0.8461 -0.8461 -0.8768 -0.8459 -0.8461 -0.8461 -0.8461 -0.8748 -6.6940 + + Total 0.1252 0.1539 0.1539 0.1232 0.1541 0.1539 0.1539 0.1539 0.1252 0.3060 + + + O1 C1 C2 C3 + Nuclear 8.0000 6.0000 6.0000 6.0000 + Electronic -8.7321 -6.2910 -6.2891 -6.2910 + + Total -0.7321 -0.2910 -0.2891 -0.2910 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + N1 C1 0.985 | H4 C2 0.965 + N1 C2 0.985 | H5 C2 0.964 + N1 C3 0.985 | H6 C2 0.964 + H1 C1 0.964 | H7 C3 0.964 + H2 C1 0.964 | H8 C3 0.964 + H3 C1 0.964 | H9 C3 0.964 + ------------------------------------------------------------------------------------- + NBO located 8.000 core electrons. + NBO located 7.706 lone pair electrons. + NBO located 23.263 electrons involved in 12 bonds. + The remaining 3.031 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= -5.0642 Y= 0.0560 Z= 0.0066 Total= 5.0645 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= -0.0032 0.0028 0.0121 + XX= -39.1800 XY= 0.0218 XZ= 0.0080 YY= -29.6919 + YZ= -0.0011 ZZ= -29.6824 + In traceless form (Debye*Ang) + XX= -9.4929 XY= 0.0328 XZ= 0.0120 YY= 4.7393 + YZ= -0.0017 ZZ= 4.7536 + +--- Stop Module: scf at Fri Oct 7 15:02:36 2016 /rc=0 --- +--- Module scf spent 4 minutes and 18 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 15:02:36 2016 /rc=0 --- +--- Module auto spent 5 minutes and 30 seconds diff --git a/test/examples/test912.input.out b/test/examples/test912.input.out new file mode 100644 index 0000000000000000000000000000000000000000..576f17462c44a71a67a3b663a53eb7c88829303b --- /dev/null +++ b/test/examples/test912.input.out @@ -0,0 +1,1253 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test912.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test912.input.14189 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 15:02:37 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT,DFT_ENERGY,NQ_DENSITY + >>>>> SET MAXITER 300 <<<< + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + The integrals Generated: Thu Feb 16 16:00:33 2006 + Symmetry + X Y + Basis Set + H.cc-pVDZ.Dunning.4s1p.2s1p.. + H1 0.0000000000 1.5925423006 1.6830323005 + End of Basis Set + Basis Set + O.cc-pVDZ.Dunning.9s4p1d.3s2p1d. + O1 0.0000000000 0.0000000000 0.1272173990 + End of Basis Set + >>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,DFT_ENERGY,NQ_DENSITY,GRAD + &SCF &End + Title + The SCF part + Charge + 0 + KSDFT + B3LYP5 + &Alaska &End + Numerical + Delta + 0.005 + &SLAPAF &END + Iterations + 10 + MaxStep + 0.5 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 15:02:37 2016 +--- Start Module: seward at Fri Oct 7 15:02:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 15:02:38 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + The integrals Generated: Thu Feb 16 16:00:33 2006 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.CC-PVDZ.DUNNING.4S1P.2S1P....... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.CC-PVDZ.DUNNING.9S4P1D.3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.592542 1.683032 0.000000 0.842737 0.890622 + 2 H1 0.000000 -1.592542 1.683032 0.000000 -0.842737 0.890622 + 3 O1 0.000000 0.000000 0.127217 0.000000 0.000000 0.067321 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 3.185085 0.000000 + 3 O1 2.226376 2.226376 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.685474 0.000000 + 3 O1 1.178148 1.178148 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 1 H1 3 O1 2 H1 91.34 + + + Nuclear Potential Energy 7.50052962 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + +--- Stop Module: seward at Fri Oct 7 15:02:38 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 15:02:39 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 15:02:39 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 15:02:38 2016 + + + Title: + The SCF part + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.84274 0.89062 + 2 O1 0.00000 0.00000 0.06732 + 3 H1 0.00000 -0.84274 0.89062 + -------------------------------------------- + Nuclear repulsion energy = 7.500530 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 7 2 + Number of basis functions 11 4 7 2 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + B3LYP5 iterations: Energy and convergence statistics + +Iter Tot. B3LYP5 One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.17893848 -128.40449857 44.72503047 0.00E+00 0.45E+00* 0.15E+00* 0.43E+01 0.37E+02 NoneDa 0. + 2 -76.16438864 -124.49349790 40.82857963 0.15E-01* 0.17E+00* 0.86E-01* 0.27E+01 0.17E+01 Damp 0. + 3 -76.32565996 -128.05682736 44.23063777 -0.16E+00* 0.12E+00* 0.48E-01* 0.13E+01 0.60E+00 Damp 0. + 4 -76.31598712 -126.36277444 42.54625770 0.97E-02* 0.20E+00* 0.48E-01* 0.70E+00 0.66E+00 QNRc2D 0. + 5 -76.33323298 -127.44347941 43.60971681 -0.17E-01* 0.93E-02* 0.52E-01* 0.37E+00 0.42E+00 QNRc2D 0. + 6 -76.33337929 -127.43769422 43.60378530 -0.15E-03* 0.79E-03* 0.22E-02* 0.46E-01 0.15E-01 QNRc2D 0. + 7 -76.33338078 -127.42966294 43.59575253 -0.15E-05* 0.45E-04* 0.39E-03* 0.54E-02 0.33E-02 QNRc2D 0. + 8 -76.33338079 -127.42946804 43.59555763 -0.43E-08* 0.47E-05 0.86E-05 0.37E-03 0.69E-04 QNRc2D 0. + 9 -76.33338079 -127.42949542 43.59558502 -0.50E-10 0.52E-06 0.16E-05 0.45E-04 0.10E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -76.3333807851 + One-electron energy -127.4294954246 + Two-electron energy 43.5955850151 + Nuclear repulsion energy 7.5005296244 + Kinetic energy (interpolated) 75.5638847179 + Virial theorem 1.0101833842 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000016357 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -19.1573 -0.9290 -0.3751 -0.0031 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s -0.0021 -0.3206 -0.5638 0.4146 + 2 H1 *s -0.0004 0.1341 0.1427 0.6701 + 3 H1 *py 0.0002 0.0307 0.0359 0.0183 + 4 H1 *pz 0.0000 0.0223 -0.0067 0.0088 + 5 O1 1s -1.0025 0.0032 -0.0079 0.0193 + 6 O1 2s -0.0139 -0.9083 0.3121 -0.2424 + 7 O1 *s 0.0140 0.0539 0.1675 -0.4968 + 8 O1 2pz -0.0020 -0.1321 -0.7387 -0.5320 + 9 O1 *pz 0.0028 0.0437 0.0164 -0.1552 + 10 O1 *d0 0.0001 -0.0039 -0.0151 -0.0083 + 11 O1 *d2+ -0.0001 0.0048 0.0008 -0.0021 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 + Energy -0.2791 + Occ. No. 2.0000 + + 1 H1 *px -0.0371 + 2 O1 2px -0.9423 + 3 O1 *px -0.0569 + 4 O1 *d1+ -0.0162 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.4255 0.0574 0.4556 + Occ. No. 2.0000 0.0000 0.0000 + + 1 H1 1s -0.6900 -0.5618 -2.1670 + 2 H1 *s 0.1214 -0.9984 2.7104 + 3 H1 *py 0.0150 -0.0091 -0.0170 + 4 H1 *pz 0.0360 -0.0215 -0.0777 + 5 O1 2py -0.7235 0.6411 0.2968 + 6 O1 *py 0.0678 0.2566 -0.1016 + 7 O1 *d1- -0.0187 -0.0043 -0.0704 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O1 + 1s 0.9770 2.0050 + 2s 0.0000 1.9063 + 2px 0.0000 1.8812 + 2pz 0.0000 1.3836 + 2py 0.0000 1.3082 + *s -0.2143 -0.0496 + *px 0.0119 0.0943 + *pz 0.0178 -0.0440 + *py 0.0195 -0.1160 + *d2+ 0.0000 0.0004 + *d1+ 0.0000 0.0007 + *d0 0.0000 0.0015 + *d1- 0.0000 0.0046 + *d2- 0.0000 0.0000 + Total 0.8119 8.3761 + + N-E 0.1881 -0.3761 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 2.1127 Total= 2.1127 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.1595 + XX= -7.4324 XY= 0.0000 XZ= 0.0000 YY= -4.6635 + YZ= 0.0000 ZZ= -5.2445 + In traceless form (Debye*Ang) + XX= -2.4784 XY= 0.0000 XZ= 0.0000 YY= 1.6749 + YZ= 0.0000 ZZ= 0.8035 +--- Stop Module: scf at Fri Oct 7 15:02:40 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:02:41 2016 +--- Stop Module: alaska at Fri Oct 7 15:02:41 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:02:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module NUMERICAL_GRADIENT with 2000 MB of memory + at 15:02:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Root to use: 1 + Effective number of displacements are 6 + + * Points # 1 done. + * Points # 2 done. + * Points # 3 done. + * Points # 4 done. + * Points # 5 done. + * Points # 6 done. + gradient set to Zero + gradient set to Zero + gradient set to Zero + + Numerical gradient + --------------------------------------------- + X Y Z + --------------------------------------------- + H1 0.000000 0.066482 0.072409 + O1 0.000000 0.000000 -0.144819 + --------------------------------------------- +--- Stop Module: numerical_gradient at Fri Oct 7 15:02:48 2016 /rc=0 --- +--- Module numerical_gradient spent 6 seconds +--- Module auto spent 7 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:02:49 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 15:02:49 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 10 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.50E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33338079 0.00000000 0.200745-0.137472 nrc001 -0.353400 nrc001 -76.35745762 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1408E+00 0.1200E-02 No + 0.1419E+00 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1625E+00 0.1800E-02 No + 0.1375E+00 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.000000 1.492749 1.601803 + O1 0.000000 0.000000 0.289675 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.000000 0.789929 0.847638 + O1 0.000000 0.000000 0.153290 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.985497 0.000000 + 3 O1 1.987455 1.987455 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.579857 0.000000 + 3 O1 1.051716 1.051716 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 41.32 + 1 H1 2 H1 3 O1 41.32 + 1 H1 3 O1 2 H1 97.37 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.1590 + +--- Stop Module: slapaf at Fri Oct 7 15:02:49 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:02:50 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 9 seconds +--- Start Module: auto at Fri Oct 7 15:02:50 2016 +*** +--- Start Module: seward at Fri Oct 7 15:02:50 2016 +--- Stop Module: seward at Fri Oct 7 15:02:51 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 15:02:51 2016 +--- Stop Module: scf at Fri Oct 7 15:02:52 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:02:53 2016 +--- Stop Module: alaska at Fri Oct 7 15:02:53 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:02:54 2016 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:02:59 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:03:00 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33338079 0.00000000 0.200745-0.137472 nrc001 -0.353400 nrc001 -76.35745762 RS-RFO None 0 + 2 -76.37324555 -0.03986476 0.115100-0.078058 nrc001 -0.248821 nrc001 -76.38493018 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1226E+00 0.1200E-02 No + 0.8139E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1363E+00 0.1800E-02 No + 0.7806E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.000000 1.363947 1.557251 + O1 0.000000 0.000000 0.378780 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.000000 0.721770 0.824062 + O1 0.000000 0.000000 0.200442 + +--- Stop Module: slapaf at Fri Oct 7 15:03:00 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:03:00 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 15:03:00 2016 +*** +--- Start Module: seward at Fri Oct 7 15:03:01 2016 +--- Stop Module: seward at Fri Oct 7 15:03:01 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 15:03:02 2016 +--- Stop Module: scf at Fri Oct 7 15:03:03 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:03:04 2016 +--- Stop Module: alaska at Fri Oct 7 15:03:04 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:03:05 2016 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:03:10 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:03:11 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33338079 0.00000000 0.200745-0.137472 nrc001 -0.353400 nrc001 -76.35745762 RS-RFO None 0 + 2 -76.37324555 -0.03986476 0.115100-0.078058 nrc001 -0.248821 nrc001 -76.38493018 RS-RFO BFGS 0 + 3 -76.38239897 -0.00915343 0.030289 0.026052 nrc002 0.070153 nrc002 -76.38338673 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.4665E-01 0.1200E-02 No + 0.2142E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.5629E-01 0.1800E-02 No + 0.2605E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.000000 1.419815 1.550345 + O1 0.000000 0.000000 0.392593 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.000000 0.751333 0.820407 + O1 0.000000 0.000000 0.207751 + +--- Stop Module: slapaf at Fri Oct 7 15:03:11 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:03:11 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 15:03:12 2016 +*** +--- Start Module: seward at Fri Oct 7 15:03:12 2016 +--- Stop Module: seward at Fri Oct 7 15:03:13 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 15:03:13 2016 +--- Stop Module: scf at Fri Oct 7 15:03:14 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:03:15 2016 +--- Stop Module: alaska at Fri Oct 7 15:03:15 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:03:16 2016 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:03:21 2016 /rc=0 --- +--- Module auto spent 7 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:03:22 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33338079 0.00000000 0.200745-0.137472 nrc001 -0.353400 nrc001 -76.35745762 RS-RFO None 0 + 2 -76.37324555 -0.03986476 0.115100-0.078058 nrc001 -0.248821 nrc001 -76.38493018 RS-RFO BFGS 0 + 3 -76.38239897 -0.00915343 0.030289 0.026052 nrc002 0.070153 nrc002 -76.38338673 RS-RFO BFGS 0 + 4 -76.38345144 -0.00105247 0.003574 0.002890 nrc002 0.016203 nrc002 -76.38348300 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1087E-01 0.1200E-02 No + 0.2527E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1147E-01 0.1800E-02 No + 0.2890E-02 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.000000 1.430234 1.545562 + O1 0.000000 0.000000 0.402159 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.000000 0.756847 0.817876 + O1 0.000000 0.000000 0.212813 + +--- Stop Module: slapaf at Fri Oct 7 15:03:22 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:03:23 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 8 seconds +--- Start Module: auto at Fri Oct 7 15:03:23 2016 +*** +--- Start Module: seward at Fri Oct 7 15:03:23 2016 +--- Stop Module: seward at Fri Oct 7 15:03:24 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 15:03:25 2016 +--- Stop Module: scf at Fri Oct 7 15:03:25 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:03:26 2016 +--- Stop Module: alaska at Fri Oct 7 15:03:26 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:03:27 2016 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:03:32 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:03:33 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.33338079 0.00000000 0.200745-0.137472 nrc001 -0.353400 nrc001 -76.35745762 RS-RFO None 0 + 2 -76.37324555 -0.03986476 0.115100-0.078058 nrc001 -0.248821 nrc001 -76.38493018 RS-RFO BFGS 0 + 3 -76.38239897 -0.00915343 0.030289 0.026052 nrc002 0.070153 nrc002 -76.38338673 RS-RFO BFGS 0 + 4 -76.38345144 -0.00105247 0.003574 0.002890 nrc002 0.016203 nrc002 -76.38348300 RS-RFO BFGS 0 + 5 -76.38348228 -0.00003083 0.000104-0.000068 nrc001 -0.000169 nrc001 -76.38348228 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.6456E-04 0.1200E-02 Yes + 0.7362E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.8305E-04 0.1800E-02 Yes + 0.6838E-04 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 5 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + H1 0.000000 1.430201 1.545520 + O1 0.000000 0.000000 0.402242 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + H1 0.000000 0.756830 0.817854 + O1 0.000000 0.000000 0.212857 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.860403 0.000000 + 3 O1 1.831000 1.831000 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.513660 0.000000 + 3 O1 0.968924 0.968924 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 38.64 + 1 H1 2 H1 3 O1 38.64 + 1 H1 3 O1 2 H1 102.72 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.2688 + +--- Stop Module: slapaf at Fri Oct 7 15:03:33 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 15:03:34 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 15:03:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 15:03:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + The integrals Generated: Thu Feb 16 16:00:33 2006 + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xz-plane + + + Character Table for C2v + + E s(yz) s(xz) C2(z) + a1 1 1 1 1 z + b1 1 -1 1 -1 x, xz, Ry + b2 1 1 -1 -1 y, yz, Rx + a2 1 -1 -1 1 xy, Rz, I + + Unitary symmetry adaptation + + + Basis set label:H.CC-PVDZ.DUNNING.4S1P.2S1P....... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 4 2 X + p 1 1 X + Basis set label:O.CC-PVDZ.DUNNING.9S4P1D.3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 9 3 X + p 4 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.430201 1.545520 0.000000 0.756830 0.817854 + 2 H1 0.000000 -1.430201 1.545520 0.000000 -0.756830 0.817854 + 3 O1 0.000000 0.000000 0.402242 0.000000 0.000000 0.212857 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 2.860403 0.000000 + 3 O1 1.831000 1.831000 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H1 3 O1 + 1 H1 0.000000 + 2 H1 1.513660 0.000000 + 3 O1 0.968924 0.968924 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 H1 3 O1 38.64 + 1 H1 2 H1 3 O1 38.64 + 1 H1 3 O1 2 H1 102.72 + + + Nuclear Potential Energy 9.08799462 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 15:03:35 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + The integrals Generated: Thu Feb 16 16:00:33 2006 + Integrals generated by seward 4.2.0 , Fri Oct 7 15:03:35 2016 + + + Title: + The SCF part + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.75683 0.81785 + 2 O1 0.00000 0.00000 0.21286 + 3 H1 0.00000 -0.75683 0.81785 + -------------------------------------------- + Nuclear repulsion energy = 9.087995 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 7 2 + Number of basis functions 11 4 7 2 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Detected old SCF orbitals + + +Convergence information + B3LYP5 iterations: Energy and convergence statistics + +Iter Tot. B3LYP5 One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -76.38348228 -130.55596974 45.08449283 0.00E+00 0.51E-04 0.19E-04 0.55E+01 0.40E+02 NoneDa 0. + 2 -76.38348228 -130.55622719 45.08475029 -0.19E-08* 0.21E-04 0.11E-04 0.45E-03 0.10E-03 Damp 0. + 3 -76.38348228 -130.55590230 45.08442539 0.26E-09 0.27E-04* 0.11E-04 0.14E-03 0.13E-03 QNRc2D 0. + 4 -76.38348228 -130.55635659 45.08487969 0.59E-09 0.16E-04 0.28E-05 0.19E-03 0.18E-03 QNRc2D 0. + + Convergence after 4 Macro Iterations and 0 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -76.3834822837 + One-electron energy -130.5563565916 + Two-electron energy 45.0848796856 + Nuclear repulsion energy 9.0879946222 + Kinetic energy (interpolated) 76.0242841116 + Virial theorem 1.0047247820 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000028037 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 + Energy -19.1212 -0.9883 -0.3639 0.0521 + Occ. No. 2.0000 2.0000 2.0000 0.0000 + + 1 H1 1s 0.0009 -0.4876 -0.4914 0.2586 + 2 H1 *s -0.0018 0.2225 0.1752 0.9513 + 3 H1 *py -0.0013 0.0516 0.0354 0.0039 + 4 H1 *pz -0.0012 0.0273 -0.0205 -0.0057 + 5 O1 1s -1.0026 0.0059 -0.0076 0.0307 + 6 O1 2s -0.0149 -0.8700 0.3286 -0.2489 + 7 O1 *s 0.0129 0.1448 0.1937 -0.7508 + 8 O1 2pz -0.0029 -0.1676 -0.7919 -0.3654 + 9 O1 *pz 0.0021 0.0843 0.0163 -0.1507 + 10 O1 *d0 0.0000 -0.0025 -0.0184 -0.0087 + 11 O1 *d2+ 0.0004 0.0044 0.0019 0.0042 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 + Energy -0.2842 + Occ. No. 2.0000 + + 1 H1 *px -0.0462 + 2 O1 2px -0.9278 + 3 O1 *px -0.0616 + 4 O1 *d1+ -0.0193 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 + Energy -0.5032 0.1280 + Occ. No. 2.0000 0.0000 + + 1 H1 1s -0.7884 -0.2526 + 2 H1 *s 0.2341 -1.7183 + 3 H1 *py 0.0213 0.0029 + 4 H1 *pz 0.0400 -0.0036 + 5 O1 2py -0.7337 0.5408 + 6 O1 *py 0.1358 0.3642 + 7 O1 *d1- -0.0234 0.0102 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 O1 + 1s 1.0942 2.0053 + 2s 0.0000 1.8434 + 2px 0.0000 1.8508 + 2pz 0.0000 1.5603 + 2py 0.0000 1.3689 + *s -0.3081 -0.1826 + *px 0.0227 0.1027 + *pz 0.0265 -0.0651 + *py 0.0334 -0.2321 + *d2+ 0.0000 0.0007 + *d1+ 0.0000 0.0012 + *d0 0.0000 0.0016 + *d1- 0.0000 0.0075 + *d2- 0.0000 0.0000 + Total 0.8687 8.2626 + + N-E 0.1313 -0.2626 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 1.9373 Total= 1.9373 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.2806 + XX= -7.0021 XY= 0.0000 XZ= 0.0000 YY= -4.3367 + YZ= 0.0000 ZZ= -5.6721 + In traceless form (Debye*Ang) + XX= -1.9977 XY= 0.0000 XZ= 0.0000 YY= 2.0004 + YZ= 0.0000 ZZ= -0.0027 +--- Stop Module: last_energy at Fri Oct 7 15:03:36 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 15:03:36 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 15:03:36 2016 /rc=0 --- diff --git a/test/examples/test914.input.out b/test/examples/test914.input.out new file mode 100644 index 0000000000000000000000000000000000000000..0f986d6d80cf3736748c199814a003bc143320d9 --- /dev/null +++ b/test/examples/test914.input.out @@ -0,0 +1,2714 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test914.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test914.input.25728 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 15:03:37 2016 + +++ --------- Input file --------- + + >>export MOLCAS_THR=2 + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT,SCF_ITER + >>> Set maxiter 100 + >>> Do while + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD &END + Title + H2O caspt2 minimum optimization + Symmetry + X Z + Basis set + O.ANO-S...3s2p1d. + O 0.000000 0.000000 0.000000 Angstrom + End of basis + Basis set + H.ANO-S...2s1p. + H1 0.000000 0.758602 0.504284 Angstrom + End of basis + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,E_SCF,E_RASSCF,E_CASPT2 + >>> If ( Iter = 1 ) <<< + &SCF &END + Title + H2O caspt2 minimum optimization + >>> EndIf <<< + &RASSCF &END + Title + H2O caspt2 minimum optimization + nActEl + 8 0 0 + Inactive + 1 0 0 0 + Ras2 + 3 1 2 0 + &CASPT2 &END + Title + H2O caspt2 minimum optimization + Frozen + 1 0 0 0 + &ALASKA &END + &SLAPAF &END + >>> EndDo + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 15:03:37 2016 +--- Start Module: seward at Fri Oct 7 15:03:37 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 15:03:37 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + H2O caspt2 minimum optimization + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H1 0.000000 1.433550 0.952959 0.000000 0.758602 0.504284 + 3 H1 0.000000 1.433550 -0.952959 0.000000 0.758602 -0.504284 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 1.721394 0.000000 + 3 H1 1.721394 1.905917 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 0.910922 0.000000 + 3 H1 0.910922 1.008568 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 O 3 H1 67.23 + 1 O 2 H1 3 H1 56.39 + 1 O 3 H1 2 H1 56.39 + + + Nuclear Potential Energy 9.81947651 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + +--- Stop Module: seward at Fri Oct 7 15:03:38 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 15:03:39 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 15:03:39 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + H2O caspt2 minimum optimization + Integrals generated by seward 4.2.0 , Fri Oct 7 15:03:38 2016 + + + Title: + H2O caspt2 minimum optimization + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O 0.00000 0.00000 0.00000 + 2 H1 0.00000 0.75860 0.50428 + 3 H1 0.00000 0.75860 -0.50428 + -------------------------------------------- + Nuclear repulsion energy = 9.819477 + + + Orbital specifications : + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Occupied orbitals 3 1 1 0 + Secondary orbitals 8 3 6 2 + Deleted orbitals 0 0 0 0 + Total number of orbitals 11 4 7 2 + Number of basis functions 11 4 7 2 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.70462590 -123.71434979 38.19024739 0.00E+00 0.28E+00* 0.18E+00* 0.43E+01 0.33E+02 NoneDa 0. + 2 -75.97336227 -123.46663069 37.67379191 -0.27E+00* 0.66E-01* 0.52E-01* 0.13E+01 0.10E+01 Damp 0. + 3 -75.98533777 -124.24369406 38.43887978 -0.12E-01* 0.40E-01* 0.52E-01* 0.20E+00 0.23E+00 QNRc2D 0. + 4 -75.98812520 -123.88465440 38.07705268 -0.28E-02* 0.95E-02* 0.50E-02* 0.73E-01 0.33E-01 QNRc2D 0. + 5 -75.98839005 -123.90273432 38.09486776 -0.26E-03* 0.58E-02* 0.19E-02* 0.29E-01 0.39E-01 QNRc2D 0. + 6 -75.98843493 -123.90751673 38.09960529 -0.45E-04* 0.56E-03* 0.32E-03* 0.47E-02 0.11E-01 QNRc2D 0. + 7 -75.98843577 -123.90813353 38.10022125 -0.84E-06* 0.14E-03* 0.70E-04 0.71E-03 0.21E-03 QNRc2D 0. + 8 -75.98843582 -123.90788402 38.09997169 -0.47E-07* 0.15E-04 0.64E-05 0.94E-04 0.17E-03 QNRc2D 0. + 9 -75.98843582 -123.90788856 38.09997623 -0.51E-09 0.28E-05 0.13E-05 0.17E-04 0.24E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -75.9884358182 + One-electron energy -123.9078885590 + Two-electron energy 38.0999762310 + Nuclear repulsion energy 9.8194765098 + Kinetic energy (interpolated) 76.3984186594 + Virial theorem 0.9946336214 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000013037 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a1 + + Orbital 1 2 3 4 5 + Energy -20.5640 -1.4242 -0.6799 0.1002 0.4429 + Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 + + 1 O 1s 1.0005 -0.0440 -0.0424 0.1051 -0.1584 + 2 O 2s 0.0034 0.6508 -0.6411 0.8323 -1.0087 + 3 O 3s 0.0007 -0.0710 -0.0953 0.2855 -0.4332 + 4 O 2py 0.0022 0.1122 0.6713 0.3707 -0.4067 + 5 O 3py -0.0006 -0.0640 -0.0568 0.1700 -1.1585 + 6 O 3d0 -0.0001 -0.0052 -0.0126 -0.0010 0.0016 + 7 O 3d2+ -0.0003 -0.0172 -0.0309 -0.0110 0.0624 + 8 H1 1s -0.0017 0.3140 0.3786 -0.9057 0.8722 + 9 H1 2s -0.0002 -0.0634 -0.0724 -0.6485 0.2024 + 10 H1 2py 0.0012 -0.0607 -0.0067 0.0183 -0.3042 + 11 H1 2pz 0.0009 -0.0441 -0.0533 0.0032 -0.2126 + + Molecular orbitals for symmetry species 2: b1 + + Orbital 1 2 + Energy -0.5287 0.5479 + Occ. No. 2.0000 0.0000 + + 1 O 2px 0.9507 -0.0260 + 2 O 3px 0.0228 -1.0534 + 3 O 3d2- 0.0285 -0.0043 + 4 H1 2px 0.0700 0.1198 + + Molecular orbitals for symmetry species 3: b2 + + Orbital 1 2 3 + Energy -0.6572 0.2859 0.5317 + Occ. No. 2.0000 0.0000 0.0000 + + 1 O 2pz 0.7450 -1.0049 -0.8647 + 2 O 3pz -0.0529 -0.5247 -1.3493 + 3 O 3d1- 0.0401 -0.0343 0.0063 + 4 H1 1s 0.5023 3.7412 2.1000 + 5 H1 2s -0.0734 2.3026 0.5730 + 6 H1 2py -0.0630 -0.0313 -0.1892 + 7 H1 2pz -0.0047 -0.1664 0.0546 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O H1 + 1s 2.0011 0.6984 + 2s 1.6535 0.0489 + 2px 1.8918 0.0510 + 2pz 1.4197 0.0348 + 2py 1.2850 0.0487 + 3s -0.0291 0.0000 + 3px 0.0026 0.0000 + 3pz -0.0083 0.0000 + 3py -0.0136 0.0000 + 3d2+ 0.0121 0.0000 + 3d1+ 0.0000 0.0000 + 3d0 0.0011 0.0000 + 3d1- 0.0171 0.0000 + 3d2- 0.0037 0.0000 + Total 8.2366 0.8817 + + N-E -0.2366 0.1183 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + O H1 + Nuclear 8.0000 1.0000 + Electronic -8.7117 -0.6441 + + Total -0.7117 0.3559 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + O :E H1 :E 0.984 | O :E H1 :z 0.984 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.842 lone pair electrons. + NBO located 3.934 electrons involved in 2 bonds. + The remaining 0.223 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.4204 Z= 0.0000 Total= 2.4204 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0849 0.0000 + XX= -7.7520 XY= 0.0000 XZ= 0.0000 YY= -4.9911 + YZ= 0.0000 ZZ= -6.0519 + In traceless form (Debye*Ang) + XX= -2.2305 XY= 0.0000 XZ= 0.0000 YY= 1.9108 + YZ= 0.0000 ZZ= 0.3197 +--- Stop Module: scf at Fri Oct 7 15:03:39 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:03:40 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 15:03:40 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + H2O caspt2 minimum optimization + Integrals generated by seward 4.2.0 , Fri Oct 7 15:03:38 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O 0.00000 0.00000 0.00000 + 2 H1 0.00000 0.75860 0.50428 + 3 H1 0.00000 0.75860 -0.50428 + -------------------------------------------- + Nuclear repulsion energy = 9.819477 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 3 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 37 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Orbitals from runfile: scf orbitals + The MO-coefficients are taken from scf orbitals on runfile + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 4 of symmetry 1 MO space 2 weight is 0.007786 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 6 of symmetry 1 MO space 3 weight is 0.442555 + 1 1 33 1 -75.99306387 0.00E+00 -0.75E+00* 2 4 3 0.83E-02* 0.00 0.00 SX NO 0.00 + 2 1 14 1 -76.03377375 -0.41E-01* -0.19E+00* 1 5 3 0.16E-01* 0.00 0.00 SX NO 0.00 + 3 1 11 1 -76.04057698 -0.68E-02* -0.36E-01 3 9 1 -0.60E-02* 0.00 0.00 SX NO 0.00 + 4 1 11 1 -76.04101861 -0.44E-03* -0.17E-01 1 4 1 0.26E-02* 0.00 0.00 SX NO 0.00 + 5 1 10 1 -76.04115046 -0.13E-03* -0.23E-01 1 4 1 0.19E-02* 0.00 2.50 LS YES 0.00 + 6 1 10 1 -76.04124018 -0.90E-04* -0.13E-01 3 8 1 -0.13E-02* 0.00 1.35 QN YES 0.00 + 7 1 10 1 -76.04127254 -0.32E-04* -0.86E-02 1 3 3 0.81E-03* 0.00 1.69 LS YES 0.00 + 8 1 10 1 -76.04127892 -0.64E-05* -0.37E-02 1 3 3 0.72E-03* 0.00 1.03 QN YES 0.00 + 9 1 9 1 -76.04128333 -0.44E-05* -0.16E-02 1 4 3 -0.30E-03* 0.00 1.44 LS YES 0.00 + 10 1 8 1 -76.04128379 -0.46E-06* 0.65E-03 1 4 3 -0.16E-03* 0.00 1.01 QN YES 0.00 + 11 1 8 1 -76.04128396 -0.17E-06* 0.39E-03 3 7 1 0.46E-04 0.00 1.61 LS YES 0.00 + 12 1 6 1 -76.04128399 -0.29E-07* 0.22E-03 3 11 1 0.63E-04 0.00 1.00 QN YES 0.00 + 13 1 6 1 -76.04128400 -0.11E-07* 0.14E-03 1 4 1 0.20E-04 0.00 1.45 QN YES 0.00 + 14 1 4 1 -76.04128400 -0.22E-08 0.15E-04 1 4 1 0.47E-05 0.00 1.07 QN YES 0.00 + Convergence after 14 iterations + 15 1 4 1 -76.04128400 -0.70E-10 0.15E-04 1 6 3 -0.11E-05 0.00 1.07 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.041284 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98910 0.97832 + 7 220 2 02 -0.07568 0.00573 + 10 2ud 2 ud 0.08953 0.00802 + 17 202 2 20 -0.06740 0.00454 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.998725 1.979913 0.020323 + sym 2: 1.999483 + sym 3: 1.978199 0.023356 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 3 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.04128400 + RASSCF energy for state 1 -76.04128400 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.364E-04 + Max non-diagonal density matrix element 0.146E-04 + Maximum BLB matrix element -0.110E-05 + (orbital pair 1, 6 in symmetry 3) + Norm of electronic gradient 0.324E-05 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.04128400 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -20.4781 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9987 1.9799 0.0203 + + 1 O 1s 0.9993 0.0467 -0.0611 0.1217 + 2 O 2s -0.0554 0.8765 -0.2648 0.9300 + 3 O 3s 0.0014 -0.0189 -0.1167 0.1876 + 4 O 2py 0.0185 -0.2056 0.6448 0.9505 + 5 O 3py 0.0010 -0.0300 -0.0862 -0.2629 + 6 O 3d0 -0.0003 0.0012 -0.0127 0.0485 + 7 O 3d2+ -0.0004 -0.0010 -0.0349 -0.0015 + 8 H1 1s -0.0060 0.0972 0.4851 -1.0829 + 9 H1 2s 0.0009 -0.0230 -0.0922 0.1991 + 10 H1 2py 0.0045 -0.0508 -0.0263 0.0132 + 11 H1 2pz 0.0016 -0.0140 -0.0641 0.1915 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9995 + + 1 O 2px 0.9520 + 2 O 3px 0.0221 + 3 O 3d2- 0.0280 + 4 H1 2px 0.0684 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9782 0.0234 + + 1 O 2pz 0.7337 -0.7382 + 2 O 3pz -0.0636 0.3981 + 3 O 3d1- 0.0397 0.0318 + 4 H1 1s 0.5361 0.9951 + 5 H1 2s -0.0616 -0.3455 + 6 H1 2py -0.0566 -0.1100 + 7 H1 2pz -0.0031 0.0499 + + Von Neumann Entropy (Root 1) = 0.17360 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O H1 + 1s 2.0010 0.7220 + 2s 1.6650 0.0453 + 2px 1.8942 0.0496 + 2pz 1.3829 0.0338 + 2py 1.2700 0.0471 + 3s -0.0310 0.0000 + 3px 0.0025 0.0000 + 3pz -0.0036 0.0000 + 3py -0.0108 0.0000 + 3d2+ 0.0118 0.0000 + 3d1+ 0.0000 0.0000 + 3d0 0.0012 0.0000 + 3d1- 0.0175 0.0000 + 3d2- 0.0035 0.0000 + Total 8.2043 0.8978 + + N-E -0.2043 0.1022 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.2172 Z= 0.0000 Total= 2.2172 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0849 0.0000 + XX= -7.7250 XY= 0.0000 XZ= 0.0000 YY= -5.1014 + YZ= 0.0000 ZZ= -6.0724 + In traceless form (Debye*Ang) + XX= -2.1381 XY= 0.0000 XZ= 0.0000 YY= 1.7973 + YZ= 0.0000 ZZ= 0.3408 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + O H1 + Nuclear 8.0000 1.0000 + Electronic -8.6752 -0.6624 + + Total -0.6752 0.3376 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + O :E H1 :E 0.974 | O :E H1 :z 0.974 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.838 lone pair electrons. + NBO located 3.897 electrons involved in 2 bonds. + The remaining 0.265 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 15:03:41 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:03:42 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 15:03:42 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### User changed nr of frozen orbitals. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + + ****************** WARNING ******************** + Default frozen orbitals as max of non valence + orbitals and orbitals frozen in the CASSCF is + overwritten by user input. This if of course + O.K., but may give problems to inexperienced + users, hence this warning. +Default values: 1 0 0 0 + *********************************************** + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 37 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 0 0 0 0 + Active orbitals 3 1 2 0 + Secondary orbitals 7 3 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 103030 + MKRHS : 103836 + SIGMA : 114400 + DIADNS: 980 + PRPCTL: 116004 + Available workspace: 262139542 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 2490 + After reduction: 2333 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.055291 0.000000 0.000000 -0.093318 0.000000 0.000000 -0.148609 0.012191 + 2 0.000000 0.000000 -0.056746 0.000000 0.000000 -0.093346 0.000000 0.000000 -0.150092 0.001273 + 3 0.000000 0.000000 -0.056768 0.000000 0.000000 -0.093347 0.000000 0.000000 -0.150115 0.000175 + 4 0.000000 0.000000 -0.056760 0.000000 0.000000 -0.093346 0.000000 0.000000 -0.150106 0.000020 + 5 0.000000 0.000000 -0.056760 0.000000 0.000000 -0.093346 0.000000 0.000000 -0.150106 0.000004 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -76.0412840027 + E2 (Non-variational): -0.1501062261 + E2 (Variational): -0.1501062253 + Total energy: -76.1913902280 + Residual norm: 0.0000004501 + Reference weight: 0.96226 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.1501062261 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 2 Mu2.0003 Se2.002 2.42632202 -0.09220511 0.03851766 -0.00355152 +ATVX 2 Mu2.0005 Se2.002 2.51567447 -0.15769675 0.06255525 -0.00986476 +ATVX 2 Mu2.0007 Se2.002 3.29311296 -0.08941838 0.02826396 -0.00252732 +ATVX 2 Mu2.0005 Se2.003 3.08319582 0.12500012 -0.04027514 -0.00503440 +BVATP 1 Mu1.0001 Se2.002 Se2.002 2.15371403 0.11508486 -0.05343559 -0.00614963 +BVATM 2 Mu2.0001 Se2.002 Se1.006 2.30312730 0.05431316 -0.02620892 -0.00142349 +BVATM 4 Mu4.0001 Se3.003 Se2.002 2.22916973 0.05523448 -0.02518914 -0.00139131 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O H1 + 1s 2.0010 0.7166 + 2s 1.6516 0.0444 + 2px 1.8801 0.0520 + 2pz 1.3712 0.0346 + 2py 1.2597 0.0477 + 3s -0.0223 0.0000 + 3px 0.0183 0.0000 + 3pz 0.0001 0.0000 + 3py -0.0066 0.0000 + 3d2+ 0.0163 0.0000 + 3d1+ 0.0048 0.0000 + 3d0 0.0056 0.0000 + 3d1- 0.0214 0.0000 + 3d2- 0.0082 0.0000 + Total 8.2093 0.8953 + + N-E -0.2093 0.1047 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 2.2404 Z= 0.0000 Total= 2.2404 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0849 0.0000 + XX= -7.8595 XY= 0.0000 XZ= 0.0000 YY= -5.1791 + YZ= 0.0000 ZZ= -6.1490 + In traceless form (Debye*Ang) + XX= -2.1954 XY= 0.0000 XZ= 0.0000 YY= 1.8251 + YZ= 0.0000 ZZ= 0.3703 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -76.19139023 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.02 + CASPT2 equations 4.59 0.42 + Properties 1.52 0.11 + Gradient/MS coupling 0.00 0.00 + Total time 6.12 0.55 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 5 ( 3:1: 1/ 1) 220 2 20 0.989101 0.978321 + 7 ( 3:1: 3/ 1) 220 2 02 -0.075675 0.005727 + 10 ( 3:1: 2/ 2) 2ud 2 ud 0.089528 0.008015 + 17 ( 3:1: 1/ 4) 202 2 20 -0.067397 0.004542 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2644126 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:03:43 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:03:43 2016 +--- Stop Module: alaska at Fri Oct 7 15:03:44 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:03:45 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module NUMERICAL_GRADIENT with 2000 MB of memory + at 15:03:45 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Root to use: 1 + Effective number of displacements are 6 + + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.040544 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98926 0.97863 + 7 220 2 02 -0.07523 0.00566 + 10 2ud 2 ud 0.08889 0.00790 + 17 202 2 20 -0.06685 0.00447 + * Points # 1 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.041955 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98894 0.97801 + 7 220 2 02 0.07612 0.00579 + 10 2ud 2 ud -0.09016 0.00813 + 17 202 2 20 0.06795 0.00462 + * Points # 2 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.041955 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98894 0.97801 + 7 220 2 02 0.07612 0.00579 + 10 2ud 2 ud -0.09016 0.00813 + 17 202 2 20 0.06795 0.00462 + * Points # 3 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.040544 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98926 0.97863 + 7 220 2 02 -0.07523 0.00566 + 10 2ud 2 ud 0.08889 0.00790 + 17 202 2 20 -0.06685 0.00447 + * Points # 4 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.043702 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98902 0.97817 + 7 220 2 02 -0.07599 0.00577 + 10 2ud 2 ud 0.08967 0.00804 + 17 202 2 20 -0.06760 0.00457 + * Points # 5 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.038787 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98918 0.97847 + 7 220 2 02 -0.07536 0.00568 + 10 2ud 2 ud 0.08939 0.00799 + 17 202 2 20 -0.06720 0.00452 + * Points # 6 done. + gradient set to Zero + gradient set to Zero + gradient set to Zero + + Numerical gradient + --------------------------------------------- + X Y Z + --------------------------------------------- + O 0.000000 0.085173 0.000000 + H1 0.000000 -0.042587 -0.144794 + --------------------------------------------- +--- Stop Module: numerical_gradient at Fri Oct 7 15:03:49 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:03:50 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 15:03:50 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 100 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for minimum. + Optimization method: RS-RFO. + + -Initial Hessian guessed by Hessian Model Function (HMF). + HMF augmented with weak interactions. + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 1 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.19139023 0.00000000 0.229809 0.215587 nrc002 0.297093* nrc002 -76.22529492 RS-RFO None 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2036E+00 0.1200E-02 No + 0.1625E+00 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.2480E+00 0.1800E-02 No + 0.2156E+00 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + O 0.000000 0.037913 0.000000 + H1 0.000000 1.414594 1.200190 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + O 0.000000 0.020062 0.000000 + H1 0.000000 0.748571 0.635113 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 1.826392 0.000000 + 3 H1 1.826392 2.400380 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 0.966485 0.000000 + 3 H1 0.966485 1.270226 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 O 3 H1 82.16 + 1 O 2 H1 3 H1 48.92 + 1 O 3 H1 2 H1 48.92 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.0903 + +--- Stop Module: slapaf at Fri Oct 7 15:03:50 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:03:51 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 15:03:51 2016 +*** +--- Start Module: seward at Fri Oct 7 15:03:51 2016 +--- Stop Module: seward at Fri Oct 7 15:03:52 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:03:54 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.085245 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98749 0.97514 + 7 220 2 02 0.08147 0.00664 + 10 2ud 2 ud -0.09020 0.00814 + 17 202 2 20 0.07215 0.00521 +--- Stop Module: rasscf at Fri Oct 7 15:03:54 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:03:56 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2644126 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:03:57 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:03:58 2016 +--- Stop Module: alaska at Fri Oct 7 15:03:58 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:03:59 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.085412 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98767 0.97550 + 7 220 2 02 0.08091 0.00655 + 10 2ud 2 ud -0.08954 0.00802 + 17 202 2 20 0.07166 0.00514 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.085030 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98731 0.97478 + 7 220 2 02 0.08203 0.00673 + 10 2ud 2 ud -0.09086 0.00826 + 17 202 2 20 0.07265 0.00528 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.085030 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98731 0.97478 + 7 220 2 02 0.08203 0.00673 + 10 2ud 2 ud -0.09086 0.00826 + 17 202 2 20 0.07265 0.00528 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.085412 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98767 0.97550 + 7 220 2 02 0.08091 0.00655 + 10 2ud 2 ud -0.08954 0.00802 + 17 202 2 20 0.07166 0.00514 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.086040 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98737 0.97490 + 7 220 2 02 0.08181 0.00669 + 10 2ud 2 ud -0.09043 0.00818 + 17 202 2 20 0.07254 0.00526 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.084384 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98761 0.97537 + 7 220 2 02 0.08113 0.00658 + 10 2ud 2 ud -0.08997 0.00809 + 17 202 2 20 0.07177 0.00515 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:04:03 2016 /rc=0 --- +--- Module auto spent 7 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:04:06 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.19139023 0.00000000 0.229809 0.215587 nrc002 0.297093* nrc002 -76.22529492 RS-RFO None 0 + 2 -76.23606879 -0.04467857 0.070619 0.083244 nrc002 0.203511* nrc002 -76.25517283 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1361E+00 0.1200E-02 No + 0.4994E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1565E+00 0.1800E-02 No + 0.8324E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + O 0.000000 0.118982 0.000000 + H1 0.000000 1.374059 1.351363 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + O 0.000000 0.062962 0.000000 + H1 0.000000 0.727121 0.715111 + +--- Stop Module: slapaf at Fri Oct 7 15:04:07 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:04:07 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 9 seconds +--- Start Module: auto at Fri Oct 7 15:04:07 2016 +*** +--- Start Module: seward at Fri Oct 7 15:04:08 2016 +--- Stop Module: seward at Fri Oct 7 15:04:08 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:04:10 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.096319 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98769 0.97553 + 7 220 2 02 -0.07959 0.00633 + 10 2ud 2 ud 0.08635 0.00746 + 17 202 2 20 -0.07349 0.00540 + 29 2uu 2 dd -0.05275 0.00278 +--- Stop Module: rasscf at Fri Oct 7 15:04:10 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:04:12 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2644126 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:04:13 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:04:14 2016 +--- Stop Module: alaska at Fri Oct 7 15:04:14 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:04:15 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.096469 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98786 0.97586 + 7 220 2 02 0.07902 0.00624 + 10 2ud 2 ud -0.08576 0.00735 + 17 202 2 20 0.07308 0.00534 + 29 2uu 2 dd 0.05236 0.00274 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.096128 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98752 0.97519 + 7 220 2 02 -0.08016 0.00643 + 10 2ud 2 ud 0.08695 0.00756 + 17 202 2 20 -0.07390 0.00546 + 29 2uu 2 dd -0.05313 0.00282 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.096128 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98752 0.97519 + 7 220 2 02 -0.08016 0.00643 + 10 2ud 2 ud 0.08695 0.00756 + 17 202 2 20 -0.07390 0.00546 + 29 2uu 2 dd -0.05313 0.00282 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.096469 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98786 0.97586 + 7 220 2 02 0.07902 0.00624 + 10 2ud 2 ud -0.08576 0.00735 + 17 202 2 20 0.07308 0.00534 + 29 2uu 2 dd 0.05236 0.00274 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.096509 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98755 0.97525 + 7 220 2 02 -0.07994 0.00639 + 10 2ud 2 ud 0.08668 0.00751 + 17 202 2 20 -0.07399 0.00547 + 29 2uu 2 dd -0.05333 0.00284 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.096065 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98783 0.97581 + 7 220 2 02 0.07924 0.00628 + 10 2ud 2 ud -0.08603 0.00740 + 17 202 2 20 0.07299 0.00533 + 29 2uu 2 dd 0.05216 0.00272 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:04:20 2016 /rc=0 --- +--- Module auto spent 7 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:04:21 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.19139023 0.00000000 0.229809 0.215587 nrc002 0.297093* nrc002 -76.22529492 RS-RFO None 0 + 2 -76.23606879 -0.04467857 0.070619 0.083244 nrc002 0.203511* nrc002 -76.25517283 RS-RFO BFGS 0 + 3 -76.24759726 -0.01152847 0.029820 0.029498 nrc002 0.150360 nrc002 -76.25007112 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.9909E-01 0.1200E-02 No + 0.2109E-01 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1079E+00 0.1800E-02 No + 0.2950E-01 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + O 0.000000 0.197644 0.000000 + H1 0.000000 1.334728 1.451804 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + O 0.000000 0.104589 0.000000 + H1 0.000000 0.706308 0.768262 + +--- Stop Module: slapaf at Fri Oct 7 15:04:22 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:04:22 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 8 seconds +--- Start Module: auto at Fri Oct 7 15:04:22 2016 +*** +--- Start Module: seward at Fri Oct 7 15:04:23 2016 +--- Stop Module: seward at Fri Oct 7 15:04:23 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:04:25 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098283 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98814 0.97642 + 7 220 2 02 -0.07639 0.00584 + 10 2ud 2 ud 0.08306 0.00690 + 17 202 2 20 -0.07448 0.00555 + 29 2uu 2 dd -0.05408 0.00293 +--- Stop Module: rasscf at Fri Oct 7 15:04:25 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:04:27 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2644126 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:04:27 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:04:28 2016 +--- Stop Module: alaska at Fri Oct 7 15:04:28 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:04:29 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098274 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98829 0.97672 + 7 220 2 02 -0.07585 0.00575 + 10 2ud 2 ud 0.08254 0.00681 + 17 202 2 20 -0.07414 0.00550 + 29 2uu 2 dd -0.05370 0.00288 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098254 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98799 0.97612 + 7 220 2 02 0.07694 0.00592 + 10 2ud 2 ud -0.08359 0.00699 + 17 202 2 20 0.07482 0.00560 + 29 2uu 2 dd 0.05448 0.00297 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098254 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98799 0.97612 + 7 220 2 02 0.07694 0.00592 + 10 2ud 2 ud -0.08359 0.00699 + 17 202 2 20 0.07482 0.00560 + 29 2uu 2 dd 0.05448 0.00297 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098274 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98829 0.97672 + 7 220 2 02 -0.07585 0.00575 + 10 2ud 2 ud 0.08254 0.00681 + 17 202 2 20 -0.07414 0.00550 + 29 2uu 2 dd -0.05370 0.00288 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098182 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98798 0.97611 + 7 220 2 02 -0.07677 0.00589 + 10 2ud 2 ud 0.08345 0.00696 + 17 202 2 20 -0.07504 0.00563 + 29 2uu 2 dd -0.05466 0.00299 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098320 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98829 0.97672 + 7 220 2 02 -0.07602 0.00578 + 10 2ud 2 ud 0.08267 0.00683 + 17 202 2 20 -0.07392 0.00546 + 29 2uu 2 dd -0.05352 0.00286 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:04:34 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:04:35 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.19139023 0.00000000 0.229809 0.215587 nrc002 0.297093* nrc002 -76.22529492 RS-RFO None 0 + 2 -76.23606879 -0.04467857 0.070619 0.083244 nrc002 0.203511* nrc002 -76.25517283 RS-RFO BFGS 0 + 3 -76.24759726 -0.01152847 0.029820 0.029498 nrc002 0.150360 nrc002 -76.25007112 RS-RFO BFGS 0 + 4 -76.25002345 -0.00242619 0.001478-0.000900 nrc001 -0.002186 nrc002 -76.25002470 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.1489E-02 0.1200E-02 No + 0.1045E-02 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.1811E-02 0.1800E-02 No + 0.8995E-03 0.4500E-03 No + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + O 0.000000 0.197336 0.000000 + H1 0.000000 1.334882 1.450000 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + O 0.000000 0.104426 0.000000 + H1 0.000000 0.706389 0.767307 + +--- Stop Module: slapaf at Fri Oct 7 15:04:36 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:04:36 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 15:04:36 2016 +*** +--- Start Module: seward at Fri Oct 7 15:04:37 2016 +--- Stop Module: seward at Fri Oct 7 15:04:37 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:04:39 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098295 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98816 0.97646 + 7 220 2 02 -0.07635 0.00583 + 10 2ud 2 ud 0.08301 0.00689 + 17 202 2 20 -0.07439 0.00553 + 29 2uu 2 dd -0.05399 0.00292 +--- Stop Module: rasscf at Fri Oct 7 15:04:39 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:04:40 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2644126 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:04:41 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:04:42 2016 +--- Stop Module: alaska at Fri Oct 7 15:04:42 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:04:43 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098282 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98831 0.97676 + 7 220 2 02 0.07580 0.00575 + 10 2ud 2 ud -0.08249 0.00680 + 17 202 2 20 0.07405 0.00548 + 29 2uu 2 dd 0.05361 0.00287 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098271 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98801 0.97616 + 7 220 2 02 0.07689 0.00591 + 10 2ud 2 ud -0.08354 0.00698 + 17 202 2 20 0.07473 0.00558 + 29 2uu 2 dd 0.05438 0.00296 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098271 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98801 0.97616 + 7 220 2 02 0.07689 0.00591 + 10 2ud 2 ud -0.08354 0.00698 + 17 202 2 20 0.07473 0.00558 + 29 2uu 2 dd 0.05438 0.00296 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098282 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98831 0.97676 + 7 220 2 02 0.07580 0.00575 + 10 2ud 2 ud -0.08249 0.00680 + 17 202 2 20 0.07405 0.00548 + 29 2uu 2 dd 0.05361 0.00287 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098205 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98801 0.97616 + 7 220 2 02 -0.07672 0.00589 + 10 2ud 2 ud 0.08340 0.00696 + 17 202 2 20 -0.07495 0.00562 + 29 2uu 2 dd -0.05457 0.00298 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098321 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98832 0.97677 + 7 220 2 02 0.07598 0.00577 + 10 2ud 2 ud -0.08262 0.00683 + 17 202 2 20 0.07383 0.00545 + 29 2uu 2 dd 0.05343 0.00285 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:04:47 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:04:48 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.19139023 0.00000000 0.229809 0.215587 nrc002 0.297093* nrc002 -76.22529492 RS-RFO None 0 + 2 -76.23606879 -0.04467857 0.070619 0.083244 nrc002 0.203511* nrc002 -76.25517283 RS-RFO BFGS 0 + 3 -76.24759726 -0.01152847 0.029820 0.029498 nrc002 0.150360 nrc002 -76.25007112 RS-RFO BFGS 0 + 4 -76.25002345 -0.00242619 0.001478-0.000900 nrc001 -0.002186 nrc002 -76.25002470 RS-RFO BFGS 0 + 5 -76.25002474 -0.00000129 0.000434-0.000283 nrc001 -0.000552 nrc001 -76.25002484 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.2954E-03 0.1200E-02 Yes + 0.3070E-03 0.3000E-03 No + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3338E-03 0.1800E-02 Yes + 0.2833E-03 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Convergence not reached yet! + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the new structure +******************************************************************************** + + + ********************************************************* + * Nuclear coordinates for the next iteration / Bohr * + ********************************************************* + ATOM X Y Z + O 0.000000 0.197534 0.000000 + H1 0.000000 1.334783 1.449682 + + + ********************************************************* + * Nuclear coordinates for the next iteration / Angstrom * + ********************************************************* + ATOM X Y Z + O 0.000000 0.104530 0.000000 + H1 0.000000 0.706337 0.767138 + +--- Stop Module: slapaf at Fri Oct 7 15:04:49 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:04:49 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 7 seconds +--- Start Module: auto at Fri Oct 7 15:04:49 2016 +*** +--- Start Module: seward at Fri Oct 7 15:04:50 2016 +--- Stop Module: seward at Fri Oct 7 15:04:50 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:04:51 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098297 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98817 0.97649 + 7 220 2 02 -0.07632 0.00582 + 10 2ud 2 ud 0.08298 0.00689 + 17 202 2 20 -0.07436 0.00553 + 29 2uu 2 dd -0.05396 0.00291 +--- Stop Module: rasscf at Fri Oct 7 15:04:52 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:04:53 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 37 2644126 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:04:54 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:04:55 2016 +--- Stop Module: alaska at Fri Oct 7 15:04:55 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:04:56 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098282 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98832 0.97678 + 7 220 2 02 0.07577 0.00574 + 10 2ud 2 ud -0.08246 0.00680 + 17 202 2 20 0.07402 0.00548 + 29 2uu 2 dd 0.05357 0.00287 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098275 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98802 0.97618 + 7 220 2 02 0.07686 0.00591 + 10 2ud 2 ud -0.08350 0.00697 + 17 202 2 20 0.07470 0.00558 + 29 2uu 2 dd 0.05435 0.00295 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098275 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98802 0.97618 + 7 220 2 02 0.07686 0.00591 + 10 2ud 2 ud -0.08350 0.00697 + 17 202 2 20 0.07470 0.00558 + 29 2uu 2 dd 0.05435 0.00295 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098282 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98832 0.97678 + 7 220 2 02 0.07577 0.00574 + 10 2ud 2 ud -0.08246 0.00680 + 17 202 2 20 0.07402 0.00548 + 29 2uu 2 dd 0.05357 0.00287 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098210 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98802 0.97618 + 7 220 2 02 -0.07669 0.00588 + 10 2ud 2 ud 0.08337 0.00695 + 17 202 2 20 -0.07492 0.00561 + 29 2uu 2 dd -0.05453 0.00297 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098319 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 -0.98833 0.97679 + 7 220 2 02 0.07595 0.00577 + 10 2ud 2 ud -0.08259 0.00682 + 17 202 2 20 0.07380 0.00545 + 29 2uu 2 dd 0.05340 0.00285 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:05:00 2016 /rc=0 --- +--- Module auto spent 6 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:05:02 2016 + +***************************************************************************************************************** +* Energy Statistics for Geometry Optimization * +***************************************************************************************************************** + Energy Grad Grad Step Estimated Geom Hessian +Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index + 1 -76.19139023 0.00000000 0.229809 0.215587 nrc002 0.297093* nrc002 -76.22529492 RS-RFO None 0 + 2 -76.23606879 -0.04467857 0.070619 0.083244 nrc002 0.203511* nrc002 -76.25517283 RS-RFO BFGS 0 + 3 -76.24759726 -0.01152847 0.029820 0.029498 nrc002 0.150360 nrc002 -76.25007112 RS-RFO BFGS 0 + 4 -76.25002345 -0.00242619 0.001478-0.000900 nrc001 -0.002186 nrc002 -76.25002470 RS-RFO BFGS 0 + 5 -76.25002474 -0.00000129 0.000434-0.000283 nrc001 -0.000552 nrc001 -76.25002484 RS-RFO BFGS 0 + 6 -76.25002518 -0.00000044 0.000023-0.000015 nrc001 0.000049 nrc002 -76.25002518 RS-RFO BFGS 0 + + +----------------------------------+----------------------------------+ + + Cartesian Displacements + Gradient in internals + + + Value Threshold Converged? + Value Threshold Converged? + + +-----+----------------------------------+----------------------------------+ + + RMS + 0.3286E-04 0.1200E-02 Yes + 0.1637E-04 0.3000E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Max + 0.3422E-04 0.1800E-02 Yes + 0.1464E-04 0.4500E-03 Yes + + +-----+----------------------------------+----------------------------------+ + + Geometry is converged in 6 iterations to a Minimum Structure + +***************************************************************************************************************** +***************************************************************************************************************** +Geometry section + +******************************************************************************** + Geometrical information of the final structure +******************************************************************************** + + NOTE: on convergence the final predicted structure will be printed here. + This is not identical to the structure printed in the head of the output. + + ********************************************************* + * Nuclear coordinates of the final structure / Bohr * + ********************************************************* + ATOM X Y Z + O 0.000000 0.197564 0.000000 + H1 0.000000 1.334768 1.449712 + + + ********************************************************* + * Nuclear coordinates of the final structure / Angstrom * + ********************************************************* + ATOM X Y Z + O 0.000000 0.104546 0.000000 + H1 0.000000 0.706329 0.767155 + + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 1.842525 0.000000 + 3 H1 1.842525 2.899425 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 0.975022 0.000000 + 3 H1 0.975022 1.534310 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 O 3 H1 103.78 + 1 O 2 H1 3 H1 38.11 + 1 O 3 H1 2 H1 38.11 + + ************************************************** + * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * + ************************************************** + 0.2517 + +--- Stop Module: slapaf at Fri Oct 7 15:05:02 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: last_energy at Fri Oct 7 15:05:04 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module Last_Energy with 2000 MB of memory + at 15:05:04 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 15:05:04 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Geometry read from RUNFILE + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + H2O caspt2 minimum optimization + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + Reflection in the xy-plane + + + Character Table for C2v + + E s(yz) s(xy) C2(y) + a1 1 1 1 1 y + b1 1 -1 1 -1 x, xy, Rz + b2 1 1 -1 -1 z, yz, Rx + a2 1 -1 -1 1 xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:O.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 O 0.000000 0.197564 0.000000 0.000000 0.104546 0.000000 + 2 H1 0.000000 1.334768 1.449712 0.000000 0.706329 0.767155 + 3 H1 0.000000 1.334768 -1.449712 0.000000 0.706329 -0.767155 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 1.842525 0.000000 + 3 H1 1.842525 2.899425 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 O 2 H1 3 H1 + 1 O 0.000000 + 2 H1 0.975022 0.000000 + 3 H1 0.975022 1.534310 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H1 1 O 3 H1 103.78 + 1 O 2 H1 3 H1 38.11 + 1 O 3 H1 2 H1 38.11 + + + Nuclear Potential Energy 9.02862936 au + + + Basis set specifications : + Symmetry species a1 b1 b2 a2 + Basis functions 11 4 7 2 + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 15:05:04 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + H2O caspt2 minimum optimization + Integrals generated by seward 4.2.0 , Fri Oct 7 15:05:04 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 O 0.00000 0.10455 0.00000 + 2 H1 0.00000 0.70633 0.76715 + 3 H1 0.00000 0.70633 -0.76715 + -------------------------------------------- + Nuclear repulsion energy = 9.028629 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 3 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 37 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + Starting CI array(s) will be read from file JOBOLD (or JOBIPH) + File JOBOLD not found -- use JOBIPH. + The MO-coefficients are taken from the file JOBIPH + Title:H2O caspt2 minimum optimization + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 4 1 -76.09829706 0.00E+00 -0.85E-05 1 4 1 -0.12E-04 0.00 0.00 SX NO 0.00 + 2 1 4 1 -76.09829706 -0.16E-09 -0.55E-05 1 3 3 -0.24E-05 0.00 0.00 SX NO 0.00 + 3 1 3 1 -76.09829706 -0.20E-10 -0.34E-05 1 3 3 -0.85E-06 0.00 0.00 SX NO 0.00 + 4 1 3 1 -76.09829706 -0.54E-11 -0.23E-05 1 4 1 -0.40E-06 0.00 0.00 SX NO 0.00 + Convergence after 4 iterations + 5 1 3 1 -76.09829706 -0.20E-11 -0.23E-05 1 4 1 -0.27E-06 0.00 0.00 SX NO 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.098297 + conf/sym 111 2 33 Coeff Weight + 5 220 2 20 0.98817 0.97649 + 7 220 2 02 -0.07632 0.00582 + 10 2ud 2 ud 0.08298 0.00689 + 17 202 2 20 -0.07436 0.00553 + 29 2uu 2 dd -0.05396 0.00291 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.999046 1.977704 0.023510 + sym 2: 1.999392 + sym 3: 1.976486 0.023862 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 0 0 0 0 + Inactive orbitals 1 0 0 0 + Active orbitals 3 1 2 0 + RAS1 orbitals 0 0 0 0 + RAS2 orbitals 3 1 2 0 + RAS3 orbitals 0 0 0 0 + Secondary orbitals 7 3 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 37 + Number of determinants 40 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.09829706 + RASSCF energy for state 1 -76.09829706 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.224E-05 + Max non-diagonal density matrix element -0.231E-05 + Maximum BLB matrix element -0.275E-06 + (orbital pair 1, 4 in symmetry 1) + Norm of electronic gradient 0.537E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.09829706 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a1 + + + Orbital 1 2 3 4 + Energy -20.4686 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9990 1.9777 0.0235 + + 1 O 1s 0.9985 0.0604 -0.0434 0.1012 + 2 O 2s -0.0583 0.8818 0.0332 0.8500 + 3 O 3s 0.0004 -0.0005 -0.0888 0.0102 + 4 O 2py 0.0267 -0.3824 0.6959 0.7207 + 5 O 3py 0.0012 -0.0250 -0.0347 -0.3328 + 6 O 3d0 -0.0004 0.0068 -0.0016 0.0205 + 7 O 3d2+ -0.0006 0.0079 -0.0240 -0.0356 + 8 H1 1s -0.0030 0.0268 0.4307 -1.0245 + 9 H1 2s 0.0009 -0.0149 -0.0744 0.1853 + 10 H1 2py 0.0031 -0.0359 -0.0067 -0.0250 + 11 H1 2pz 0.0019 -0.0159 -0.0622 0.1707 + + + + Molecular orbitals for symmetry species 2: b1 + + + Orbital 1 + Energy 0.0000 + Occ. No. 1.9994 + + 1 O 2px 0.9635 + 2 O 3px 0.0345 + 3 O 3d2- 0.0222 + 4 H1 2px 0.0568 + + + + Molecular orbitals for symmetry species 3: b2 + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9765 0.0239 + + 1 O 2pz 0.6521 -0.8606 + 2 O 3pz -0.0840 0.3574 + 3 O 3d1- 0.0366 -0.0546 + 4 H1 1s 0.5305 1.0025 + 5 H1 2s -0.0840 -0.2934 + 6 H1 2py -0.0446 -0.0554 + 7 H1 2pz -0.0337 -0.0672 + + Von Neumann Entropy (Root 1) = 0.18557 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O H1 + 1s 2.0006 0.7078 + 2s 1.6608 0.0380 + 2px 1.9193 0.0369 + 2pz 1.2166 0.0321 + 2py 1.5195 0.0322 + 3s -0.0239 0.0000 + 3px 0.0044 0.0000 + 3pz -0.0133 0.0000 + 3py 0.0001 0.0000 + 3d2+ 0.0045 0.0000 + 3d1+ 0.0000 0.0000 + 3d0 0.0001 0.0000 + 3d1- 0.0157 0.0000 + 3d2- 0.0019 0.0000 + Total 8.3062 0.8469 + + N-E -0.3062 0.1531 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 1.8826 Z= 0.0000 Total= 1.8826 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.1719 0.0000 + XX= -7.9116 XY= 0.0000 XZ= 0.0000 YY= -6.3078 + YZ= 0.0000 ZZ= -4.5005 + In traceless form (Debye*Ang) + XX= -2.5075 XY= 0.0000 XZ= 0.0000 YY= -0.1018 + YZ= 0.0000 ZZ= 2.6093 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + O H1 + Nuclear 8.0000 1.0000 + Electronic -8.6390 -0.6805 + + Total -0.6390 0.3195 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + O :E H1 :E 0.980 | O :E H1 :z 0.980 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.882 lone pair electrons. + NBO located 3.921 electrons involved in 2 bonds. + The remaining 0.197 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 15:05:05 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### User changed nr of frozen orbitals. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + + ****************** WARNING ******************** + Default frozen orbitals as max of non valence + orbitals and orbitals frozen in the CASSCF is + overwritten by user input. This if of course + O.K., but may give problems to inexperienced + users, hence this warning. +Default values: 1 0 0 0 + *********************************************** + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 6 + Number of secondary orbitals 17 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 37 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 3 4 + a1 b1 b2 a2 + Frozen orbitals 1 0 0 0 + Inactive orbitals 0 0 0 0 + Active orbitals 3 1 2 0 + Secondary orbitals 7 3 5 2 + Deleted orbitals 0 0 0 0 + Number of basis functions 11 4 7 2 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 103030 + MKRHS : 103836 + SIGMA : 114400 + DIADNS: 980 + PRPCTL: 116004 + Available workspace: 262139529 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 2490 + After reduction: 2333 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.055460 0.000000 0.000000 -0.094546 0.000000 0.000000 -0.150006 0.013056 + 2 0.000000 0.000000 -0.057138 0.000000 0.000000 -0.094585 0.000000 0.000000 -0.151723 0.001275 + 3 0.000000 0.000000 -0.057156 0.000000 0.000000 -0.094581 0.000000 0.000000 -0.151736 0.000172 + 4 0.000000 0.000000 -0.057149 0.000000 0.000000 -0.094580 0.000000 0.000000 -0.151728 0.000017 + 5 0.000000 0.000000 -0.057148 0.000000 0.000000 -0.094580 0.000000 0.000000 -0.151728 0.000003 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -76.0982970622 + E2 (Non-variational): -0.1517281718 + E2 (Variational): -0.1517281714 + Total energy: -76.2500252335 + Residual norm: 0.0000004176 + Reference weight: 0.96017 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.1517281718 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +ATVX 1 Mu1.0005 Se1.006 2.61935405 0.09092117 -0.03561997 -0.00323861 +ATVX 2 Mu2.0003 Se2.002 2.32990001 0.08607308 -0.03721357 -0.00320309 +ATVX 2 Mu2.0005 Se2.002 2.47775768 0.17467533 -0.07068718 -0.01234731 +ATVX 2 Mu2.0007 Se2.002 3.13387613 0.10309422 -0.03354171 -0.00345796 +ATVX 2 Mu2.0005 Se2.003 3.23719899 -0.08460266 0.02632294 -0.00222699 +BVATP 1 Mu1.0001 Se2.002 Se2.002 2.13913132 -0.12082914 0.05648523 -0.00682506 +BVATP 2 Mu2.0001 Se2.002 Se1.006 2.26902305 -0.05631251 0.02645463 -0.00148973 +BVATM 2 Mu2.0001 Se2.002 Se1.006 2.26902305 0.06479147 -0.03086662 -0.00199989 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + O H1 + 1s 2.0005 0.7011 + 2s 1.6470 0.0374 + 2px 1.9044 0.0388 + 2pz 1.2061 0.0328 + 2py 1.5073 0.0330 + 3s -0.0163 0.0000 + 3px 0.0220 0.0000 + 3pz -0.0102 0.0000 + 3py 0.0073 0.0000 + 3d2+ 0.0092 0.0000 + 3d1+ 0.0048 0.0000 + 3d0 0.0047 0.0000 + 3d1- 0.0203 0.0000 + 3d2- 0.0066 0.0000 + Total 8.3137 0.8432 + + N-E -0.3137 0.1568 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 1.9137 Z= 0.0000 Total= 1.9137 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.1719 0.0000 + XX= -8.0609 XY= 0.0000 XZ= 0.0000 YY= -6.4050 + YZ= 0.0000 ZZ= -4.5750 + In traceless form (Debye*Ang) + XX= -2.5709 XY= 0.0000 XZ= 0.0000 YY= -0.0871 + YZ= 0.0000 ZZ= 2.6580 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -76.25002523 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.01 0.01 + CASPT2 equations 3.07 0.28 + Properties 1.34 0.08 + Gradient/MS coupling 0.00 0.00 + Total time 4.42 0.37 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 5 ( 3:1: 1/ 1) 220 2 20 0.988173 0.976486 + 7 ( 3:1: 3/ 1) 220 2 02 -0.076317 0.005824 + 10 ( 3:1: 2/ 2) 2ud 2 ud 0.082979 0.006886 + 17 ( 3:1: 1/ 4) 202 2 20 -0.074358 0.005529 + 29 ( 4:1: 1/ 1) 2uu 2 dd -0.053962 0.002912 + +--- Stop Module: last_energy at Fri Oct 7 15:05:05 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 15:05:06 2016 /rc=0 --- + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 15:05:06 2016 /rc=0 --- diff --git a/test/examples/test915.input.out b/test/examples/test915.input.out new file mode 100644 index 0000000000000000000000000000000000000000..c6b98a6084c806fdbf33729d0eedb23989c8ceef --- /dev/null +++ b/test/examples/test915.input.out @@ -0,0 +1,1864 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test915.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test915.input.8999 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 15:05:06 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &Seward &End + Title + Ethane DFT test job + Basis Set + C.cc-pVTZ.... + C1 -0.2003259123 0.0000035750 -1.4269296645 + C2 0.2003259152 -0.0000036219 1.4269296891 + End of Basis + Basis Set + H.cc-pVTZ.... + H11 -2.2104549009 0.0000059687 -1.9008373239 + H12 0.6485856097 -1.6668156152 -2.3021358629 + H13 0.6485871698 1.6668264232 -2.3021274863 + H21 2.2104552029 -0.0000054231 1.9008370916 + H22 -0.6485871175 -1.6668267218 2.3021277122 + H23 -0.6485859986 1.6668159265 2.3021355766 + End of Basis + Grid input + Fixed Grid + NoRo + RQUAD + LOG3 + Crowding + 5.0 + End of Grid Input + NOGUess + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,NQ_DENSITY,DFT_ENERGY + &SCF &End + Occupied + 9 + Core + >>LINK $Project.ScfOrb INPORB + &SCF &End + Occupied + 9 + LUMORB + KSDFT + B3LYP + &Alaska &End + Show + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 15:05:07 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 15:05:07 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + Ethane DFT test job + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 4 X + p 5 3 X + d 2 2 X + f 1 1 X + Basis set label:H.CC-PVTZ......... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 5 3 X + p 2 2 X + d 1 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 -0.200326 0.000004 -1.426930 -0.106008 0.000002 -0.755099 + 2 C2 0.200326 -0.000004 1.426930 0.106008 -0.000002 0.755099 + 3 H11 -2.210455 0.000006 -1.900837 -1.169722 0.000003 -1.005880 + 4 H12 0.648586 -1.666816 -2.302136 0.343217 -0.882041 -1.218238 + 5 H13 0.648587 1.666826 -2.302127 0.343218 0.882047 -1.218233 + 6 H21 2.210455 -0.000005 1.900837 1.169723 -0.000003 1.005880 + 7 H22 -0.648587 -1.666827 2.302128 -0.343218 -0.882047 1.218234 + 8 H23 -0.648586 1.666816 2.302136 -0.343217 0.882041 1.218238 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 H11 4 H12 5 H13 6 H21 + 1 C1 0.000000 + 2 C2 2.881846 0.000000 + 3 H11 2.065238 4.109245 0.000000 + 4 H12 2.065169 4.109152 3.333684 0.000000 + 5 H13 2.065169 4.109152 3.333684 3.333642 0.000000 + 6 H21 4.109245 2.065238 5.830710 4.783584 4.783584 0.000000 + 7 H22 4.109152 2.065169 4.783584 4.783503 5.830529 3.333684 + 8 H23 4.109152 2.065169 4.783584 5.830529 4.783503 3.333684 + + 7 H22 8 H23 + 7 H22 0.000000 + 8 H23 3.333643 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 H11 4 H12 5 H13 6 H21 + 1 C1 0.000000 + 2 C2 1.525007 0.000000 + 3 H11 1.092877 2.174519 0.000000 + 4 H12 1.092840 2.174470 1.764109 0.000000 + 5 H13 1.092840 2.174469 1.764109 1.764087 0.000000 + 6 H21 2.174519 1.092877 3.085479 2.531364 2.531363 0.000000 + 7 H22 2.174470 1.092841 2.531364 2.531321 3.085383 1.764110 + 8 H23 2.174469 1.092841 2.531363 3.085383 2.531321 1.764110 + + 7 H22 8 H23 + 7 H22 0.000000 + 8 H23 1.764088 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 3 H11 111.26 + 2 C2 1 C1 4 H12 111.26 + 2 C2 1 C1 5 H13 111.26 + 3 H11 1 C1 4 H12 107.63 + 3 H11 1 C1 5 H13 107.63 + 4 H12 1 C1 5 H13 107.63 + 1 C1 2 C2 6 H21 111.26 + 1 C1 2 C2 7 H22 111.26 + 1 C1 2 C2 8 H23 111.26 + 6 H21 2 C2 7 H22 107.63 + 6 H21 2 C2 8 H23 107.63 + 7 H22 2 C2 8 H23 107.63 + + *************************************************************** + * Valence Dihedral Angles / Degree * + *************************************************************** + Atom centers Phi1 Phi2 Theta + 3 H11 1 C1 2 C2 6 H21 111.26 111.26 -180.00 + 3 H11 1 C1 2 C2 7 H22 111.26 111.26 60.00 + 3 H11 1 C1 2 C2 8 H23 111.26 111.26 -60.00 + 4 H12 1 C1 2 C2 6 H21 111.26 111.26 60.00 + 4 H12 1 C1 2 C2 7 H22 111.26 111.26 -60.00 + 4 H12 1 C1 2 C2 8 H23 111.26 111.26 -180.00 + 5 H13 1 C1 2 C2 6 H21 111.26 111.26 -60.00 + 5 H13 1 C1 2 C2 7 H22 111.26 111.26 -180.00 + 5 H13 1 C1 2 C2 8 H23 111.26 111.26 60.00 + + + Nuclear Potential Energy 42.25329511 au + + + Basis set specifications : + Symmetry species a + Basis functions 144 + +--- Stop Module: seward at Fri Oct 7 15:05:30 2016 /rc=0 --- +--- Module seward spent 23 seconds +--- Start Module: scf at Fri Oct 7 15:05:30 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 15:05:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + Ethane DFT test job + Integrals generated by seward 4.2.0 , Fri Oct 7 15:05:07 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -0.10601 0.00000 -0.75510 + 2 C2 0.10601 0.00000 0.75510 + 3 H11 -1.16972 0.00000 -1.00588 + 4 H12 0.34322 -0.88204 -1.21824 + 5 H13 0.34322 0.88205 -1.21823 + 6 H21 1.16972 0.00000 1.00588 + 7 H22 -0.34322 -0.88205 1.21823 + 8 H23 -0.34322 0.88204 1.21824 + -------------------------------------------- + Nuclear repulsion energy = 42.253295 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 9 + Secondary orbitals 135 + Deleted orbitals 0 + Total number of orbitals 144 + Number of basis functions 144 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Starting vectors from core diagonalization + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -55.19759445 -212.04007036 114.58918080 0.00E+00 0.25E+00* 0.15E+01* 0.67E+02 0.13E+03 NoneDa 5. + 2 -65.32796568 -145.90885455 38.32759375 -0.10E+02* 0.51E+00* 0.41E+00* 0.12E+03 0.80E+02 Damp 5. + 3 -78.53874347 -195.59119205 74.79915346 -0.13E+02* 0.44E+00* 0.26E+00* 0.10E+02 0.11E+03 Damp 5. + 4 -79.07070936 -185.38153989 64.05753541 -0.53E+00* 0.33E+00* 0.16E+00* 0.35E+01 0.37E+02 Damp 7. + 5 -79.21364316 -190.84070738 69.37376911 -0.14E+00* 0.10E+00* 0.57E-01* 0.14E+01 0.27E+01 Damp 5. + 6 -79.24938453 -188.26844039 66.76576075 -0.36E-01* 0.84E-01* 0.57E-01* 0.30E+00 0.68E+00 QNRc2D 6. + 7 -79.25969008 -189.12683315 67.61384796 -0.10E-01* 0.37E-02* 0.16E-02* 0.47E-01 0.87E-01 QNRc2D 12. + 8 -79.25973146 -189.11764356 67.60461698 -0.41E-04* 0.20E-02* 0.61E-03* 0.21E-01 0.46E-02 QNRc2D 7. + 9 -79.25973690 -189.11495380 67.60192178 -0.54E-05* 0.80E-04* 0.34E-04 0.46E-02 0.69E-03 QNRc2D 5. + 10 -79.25973692 -189.11508034 67.60204831 -0.15E-07* 0.15E-04 0.42E-05 0.45E-03 0.18E-02 QNRc2D 4. + 11 -79.25973692 -189.11507772 67.60204569 -0.35E-09 0.18E-05 0.53E-06 0.62E-04 0.20E-03 QNRc2D 6. + + Convergence after 11 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -79.2597369190 + One-electron energy -189.1150777171 + Two-electron energy 67.6020456850 + Nuclear repulsion energy 42.2532951131 + Kinetic energy (interpolated) 79.1471726531 + Virial theorem 1.0014222146 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000005331 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.2121 -11.2115 -1.0176 -0.8406 -0.5961 -0.5961 -0.5100 -0.4858 -0.4858 0.1411 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.7069 0.7069 -0.0121 0.0088 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0236 + 2 C1 2s 0.0025 0.0022 0.5807 -0.5116 0.0000 0.0000 -0.0796 0.0000 0.0000 0.3174 + 3 C1 *s 0.0011 0.0009 -0.0154 0.0136 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0123 + 4 C1 *s 0.0013 0.0036 -0.1078 0.0463 0.0000 0.0000 0.0100 0.0000 0.0000 2.2482 + 5 C1 2px 0.0001 0.0000 0.0122 0.0269 -0.0004 0.4644 -0.0845 0.0004 0.4612 -0.0172 + 6 C1 *px -0.0001 -0.0001 -0.0011 -0.0021 0.0000 -0.0315 0.0032 0.0000 -0.0265 -0.0196 + 7 C1 *px -0.0001 0.0001 -0.0038 -0.0065 0.0001 -0.0747 0.0109 0.0000 -0.0423 -0.0687 + 8 C1 2py 0.0000 0.0000 0.0000 0.0000 0.4689 0.0004 0.0000 -0.4657 0.0004 0.0000 + 9 C1 *py 0.0000 0.0000 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0268 0.0000 0.0000 + 10 C1 *py 0.0000 0.0000 0.0000 0.0000 -0.0755 -0.0001 0.0000 0.0427 0.0000 0.0000 + 11 C1 2pz 0.0005 -0.0003 0.0866 0.1916 0.0001 -0.0652 -0.6019 -0.0001 -0.0648 -0.1221 + 12 C1 *pz -0.0005 -0.0006 -0.0079 -0.0148 0.0000 0.0044 0.0225 0.0000 0.0037 -0.1396 + 13 C1 *pz -0.0004 0.0007 -0.0271 -0.0462 0.0000 0.0105 0.0775 0.0000 0.0059 -0.4896 + 14 C1 *d2- 0.0000 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0099 0.0000 0.0000 + 15 C1 *d2- 0.0000 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0125 0.0000 0.0000 + 16 C1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0147 0.0000 0.0000 + 17 C1 *d1- 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0240 0.0000 0.0000 + 18 C1 *d0 -0.0001 -0.0001 0.0043 0.0065 0.0000 0.0005 -0.0169 0.0000 0.0030 -0.0003 + 19 C1 *d0 -0.0004 0.0000 0.0036 0.0070 0.0000 -0.0007 -0.0266 0.0000 0.0050 -0.0589 + 20 C1 *d1+ 0.0000 0.0000 0.0011 0.0016 0.0000 -0.0015 -0.0042 0.0000 -0.0111 -0.0001 + 21 C1 *d1+ -0.0001 0.0000 0.0009 0.0017 0.0000 0.0033 -0.0065 0.0000 -0.0190 -0.0145 + 22 C1 *d2+ 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0094 -0.0003 0.0000 -0.0135 0.0000 + 23 C1 *d2+ 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0087 -0.0005 0.0000 -0.0186 -0.0010 + 24 C1 *f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 + 25 C1 *f2- 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0009 0.0000 0.0000 + 26 C1 *f1- 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0016 0.0000 0.0000 + 27 C1 *f0 0.0002 0.0006 0.0064 -0.0047 0.0000 -0.0009 -0.0049 0.0000 0.0006 0.0153 + 28 C1 *f1+ 0.0000 0.0002 0.0022 -0.0016 0.0000 0.0023 -0.0018 0.0000 -0.0017 0.0051 + 29 C1 *f2+ 0.0001 0.0001 0.0010 -0.0009 0.0000 0.0009 0.0000 0.0000 0.0001 0.0033 + 30 C1 *f3+ -0.0005 -0.0004 -0.0043 0.0040 0.0000 0.0001 -0.0012 0.0000 0.0000 -0.0156 + 31 C2 1s 0.7068 -0.7070 -0.0121 -0.0088 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0236 + 32 C2 2s 0.0025 -0.0022 0.5807 0.5116 0.0000 0.0000 -0.0796 0.0000 0.0000 0.3174 + 33 C2 *s 0.0011 -0.0009 -0.0154 -0.0136 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0123 + 34 C2 *s 0.0013 -0.0036 -0.1078 -0.0463 0.0000 0.0000 0.0100 0.0000 0.0000 2.2482 + 35 C2 2px -0.0001 0.0000 -0.0122 0.0269 -0.0004 0.4644 0.0845 -0.0004 -0.4612 0.0172 + 36 C2 *px 0.0001 -0.0001 0.0011 -0.0021 0.0000 -0.0315 -0.0032 0.0000 0.0265 0.0196 + 37 C2 *px 0.0001 0.0001 0.0038 -0.0065 0.0001 -0.0747 -0.0109 0.0000 0.0423 0.0687 + 38 C2 2py 0.0000 0.0000 0.0000 0.0000 0.4689 0.0004 0.0000 0.4657 -0.0004 0.0000 + 39 C2 *py 0.0000 0.0000 0.0000 0.0000 -0.0318 0.0000 0.0000 -0.0268 0.0000 0.0000 + 40 C2 *py 0.0000 0.0000 0.0000 0.0000 -0.0755 -0.0001 0.0000 -0.0427 0.0000 0.0000 + 41 C2 2pz -0.0005 -0.0003 -0.0866 0.1916 0.0001 -0.0652 0.6019 0.0001 0.0648 0.1221 + 42 C2 *pz 0.0005 -0.0006 0.0079 -0.0148 0.0000 0.0044 -0.0225 0.0000 -0.0037 0.1396 + 43 C2 *pz 0.0004 0.0007 0.0271 -0.0462 0.0000 0.0105 -0.0775 0.0000 -0.0059 0.4896 + 44 C2 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0099 0.0000 0.0000 + 45 C2 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0125 0.0000 0.0000 + 46 C2 *d1- 0.0000 0.0000 0.0000 0.0000 0.0041 0.0000 0.0000 0.0147 0.0000 0.0000 + 47 C2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0240 0.0000 0.0000 + 48 C2 *d0 -0.0001 0.0001 0.0043 -0.0065 0.0000 -0.0005 -0.0169 0.0000 0.0030 -0.0003 + 49 C2 *d0 -0.0004 0.0000 0.0036 -0.0070 0.0000 0.0007 -0.0266 0.0000 0.0050 -0.0589 + 50 C2 *d1+ 0.0000 0.0000 0.0011 -0.0016 0.0000 0.0015 -0.0042 0.0000 -0.0111 -0.0001 + 51 C2 *d1+ -0.0001 0.0000 0.0009 -0.0017 0.0000 -0.0033 -0.0065 0.0000 -0.0190 -0.0145 + 52 C2 *d2+ 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0094 -0.0003 0.0000 -0.0135 0.0000 + 53 C2 *d2+ 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0087 -0.0005 0.0000 -0.0186 -0.0010 + 54 C2 *f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 + 55 C2 *f2- 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0009 0.0000 0.0000 + 56 C2 *f1- 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0016 0.0000 0.0000 + 57 C2 *f0 -0.0002 0.0006 -0.0064 -0.0047 0.0000 -0.0009 0.0049 0.0000 -0.0006 -0.0153 + 58 C2 *f1+ 0.0000 0.0002 -0.0022 -0.0016 0.0000 0.0023 0.0018 0.0000 0.0017 -0.0051 + 59 C2 *f2+ -0.0001 0.0001 -0.0010 -0.0009 0.0000 0.0009 0.0000 0.0000 -0.0001 -0.0033 + 60 C2 *f3+ 0.0005 -0.0004 0.0043 0.0040 0.0000 0.0001 0.0012 0.0000 0.0000 0.0156 + 61 H11 1s 0.0006 0.0005 0.2172 -0.2994 0.0004 -0.4531 0.2084 -0.0005 -0.5268 0.0306 + 62 H11 *s -0.0010 -0.0011 -0.0558 0.0646 0.0000 0.0551 -0.0298 0.0001 0.0664 -0.2317 + 63 H11 *s -0.0008 -0.0007 -0.0783 0.0979 -0.0001 0.1104 -0.0403 0.0001 0.0903 -0.9006 + 64 H11 *px -0.0002 -0.0002 0.0046 -0.0068 0.0000 -0.0090 0.0048 0.0000 -0.0092 0.0089 + 65 H11 *px -0.0003 -0.0004 0.0006 -0.0036 0.0000 -0.0121 0.0044 0.0000 -0.0084 -0.1373 + 66 H11 *py 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0035 0.0000 0.0000 + 67 H11 *py 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 -0.0068 0.0000 0.0000 + 68 H11 *pz -0.0001 0.0000 0.0017 -0.0005 0.0000 -0.0042 -0.0033 0.0000 -0.0028 -0.0008 + 69 H11 *pz -0.0002 0.0000 0.0019 0.0005 0.0000 -0.0055 -0.0100 0.0000 -0.0058 -0.0280 + 70 H11 *d2- 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0012 0.0000 0.0000 + 71 H11 *d1- 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 + 72 H11 *d0 0.0000 0.0001 0.0002 0.0007 0.0000 0.0007 -0.0016 0.0000 0.0011 0.0043 + 73 H11 *d1+ -0.0001 -0.0001 0.0007 -0.0001 0.0000 -0.0021 -0.0018 0.0000 -0.0013 -0.0041 + 74 H11 *d2+ -0.0001 -0.0002 0.0005 -0.0010 0.0000 -0.0022 0.0011 0.0000 -0.0020 -0.0075 + 75 H12 1s 0.0006 0.0005 0.2173 -0.2994 -0.3926 0.2262 0.2083 0.4565 0.2630 0.0306 + 76 H12 *s -0.0010 -0.0011 -0.0558 0.0647 0.0477 -0.0275 -0.0298 -0.0576 -0.0332 -0.2317 + 77 H12 *s -0.0008 -0.0007 -0.0783 0.0979 0.0956 -0.0551 -0.0403 -0.0782 -0.0451 -0.9006 + 78 H12 *px 0.0001 0.0001 -0.0018 0.0031 0.0044 0.0008 -0.0029 -0.0047 0.0007 -0.0044 + 79 H12 *px 0.0001 0.0002 0.0001 0.0018 0.0072 0.0034 -0.0042 -0.0053 0.0037 0.0589 + 80 H12 *py -0.0002 -0.0002 0.0037 -0.0058 -0.0054 0.0051 0.0045 0.0057 0.0053 0.0077 + 81 H12 *py -0.0002 -0.0003 0.0003 -0.0032 -0.0065 0.0081 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-0.0002 0.0000 -0.0155 -0.0103 + 116 H21 *d2+ -0.0069 -0.0070 0.0000 -0.0113 0.0000 -0.0007 -0.0116 0.0000 -0.0175 -0.0281 + 117 H22 1s 0.0237 0.0206 0.0359 -0.0021 -0.0036 0.0863 0.0664 0.0119 -0.0069 0.1239 + 118 H22 *s -0.2022 0.0417 0.0725 0.1844 0.3193 0.0894 0.1845 -1.0308 0.5954 0.7462 + 119 H22 *s -1.0318 0.9613 1.6708 1.0782 1.8669 0.8358 0.0166 -0.1765 0.1020 0.2969 + 120 H22 *px 0.0040 0.0015 -0.0088 0.0078 -0.0095 -0.0061 -0.0045 -0.0049 0.0161 0.0134 + 121 H22 *px -0.0594 -0.0007 0.0714 0.0097 0.0836 0.0263 -0.0048 -0.0415 0.0117 0.1119 + 122 H22 *py 0.0081 -0.0103 -0.0113 -0.0102 -0.0043 -0.0074 -0.0033 -0.0220 0.0050 0.0080 + 123 H22 *py -0.1122 0.0812 0.0988 0.0956 0.1266 0.0434 -0.0275 -0.1038 0.0671 0.1280 + 124 H22 *pz -0.0049 0.0059 0.0118 0.0015 0.0058 -0.0126 -0.0185 0.0006 -0.0022 -0.0058 + 125 H22 *pz 0.0425 -0.0385 -0.0772 -0.0478 -0.0922 0.0069 0.0801 0.1869 -0.1062 -0.0771 + 126 H22 *d2- -0.0054 0.0012 0.0048 0.0043 0.0065 -0.0018 -0.0096 -0.0086 0.0068 0.0124 + 127 H22 *d1- 0.0032 -0.0025 -0.0048 -0.0032 -0.0082 -0.0042 0.0029 0.0152 -0.0078 -0.0023 + 128 H22 *d0 0.0035 -0.0007 -0.0011 -0.0005 -0.0021 -0.0007 0.0000 -0.0032 0.0024 0.0009 + 129 H22 *d1+ 0.0018 -0.0011 -0.0025 -0.0042 -0.0025 -0.0029 0.0001 0.0050 -0.0053 -0.0142 + 130 H22 *d2+ 0.0036 -0.0038 -0.0019 -0.0028 -0.0050 0.0003 0.0058 0.0086 -0.0025 -0.0066 + 131 H23 1s 0.0237 0.0207 -0.0358 -0.0021 0.0036 0.0863 0.0664 -0.0119 -0.0069 0.1232 + 132 H23 *s -0.2022 0.0420 -0.0724 0.1843 -0.3194 0.0894 0.1845 1.0310 0.5950 0.7417 + 133 H23 *s -1.0318 0.9663 -1.6679 1.0777 -1.8672 0.8358 0.0166 0.1765 0.1019 0.2951 + 134 H23 *px 0.0040 0.0015 0.0088 0.0078 0.0095 -0.0061 -0.0045 0.0049 0.0161 0.0134 + 135 H23 *px -0.0594 -0.0005 -0.0714 0.0096 -0.0836 0.0263 -0.0048 0.0415 0.0117 0.1115 + 136 H23 *py -0.0081 0.0103 -0.0112 0.0102 -0.0043 0.0074 0.0033 -0.0220 -0.0050 -0.0080 + 137 H23 *py 0.1122 -0.0815 0.0986 -0.0956 0.1266 -0.0434 0.0275 -0.1039 -0.0671 -0.1270 + 138 H23 *pz -0.0049 0.0059 -0.0118 0.0015 -0.0058 -0.0126 -0.0185 -0.0006 -0.0022 -0.0057 + 139 H23 *pz 0.0425 -0.0388 0.0770 -0.0478 0.0922 0.0069 0.0801 -0.1869 -0.1061 -0.0766 + 140 H23 *d2- 0.0054 -0.0012 0.0048 -0.0043 0.0065 0.0018 0.0096 -0.0086 -0.0068 -0.0123 + 141 H23 *d1- -0.0032 0.0025 -0.0048 0.0032 -0.0082 0.0042 -0.0029 0.0152 0.0078 0.0023 + 142 H23 *d0 0.0035 -0.0007 0.0011 -0.0005 0.0021 -0.0007 0.0000 0.0032 0.0024 0.0009 + 143 H23 *d1+ 0.0018 -0.0011 0.0024 -0.0042 0.0025 -0.0029 0.0001 -0.0050 -0.0053 -0.0142 + 144 H23 *d2+ 0.0036 -0.0038 0.0019 -0.0028 0.0050 0.0003 0.0058 -0.0086 -0.0025 -0.0066 + + Orbital 21 22 23 24 + Energy 0.4129 0.6019 0.6019 0.6248 + Occ. No. 0.0000 0.0000 0.0000 0.0000 + + 1 C1 1s 0.0000 0.0000 0.0000 -0.0477 + 2 C1 2s 0.0000 0.0001 0.0000 0.2839 + 3 C1 *s 0.0000 0.0000 0.0000 0.0485 + 4 C1 *s 0.0000 -0.0006 0.0000 -4.5799 + 5 C1 2px 0.0002 -0.5519 -0.0001 -0.0410 + 6 C1 *px -0.0010 0.9197 0.0002 0.0646 + 7 C1 *px -0.0027 2.4236 0.0005 0.1518 + 8 C1 2py -0.1050 -0.0001 0.5573 0.0000 + 9 C1 *py 0.5880 0.0002 -0.9288 0.0000 + 10 C1 *py 1.5746 0.0005 -2.4474 0.0000 + 11 C1 2pz 0.0000 0.0775 0.0000 -0.2917 + 12 C1 *pz 0.0001 -0.1291 0.0000 0.4601 + 13 C1 *pz 0.0004 -0.3403 -0.0001 1.0802 + 14 C1 *d2- -0.0105 0.0000 -0.0200 0.0000 + 15 C1 *d2- 0.4231 0.0002 -0.6652 0.0000 + 16 C1 *d1- 0.0156 0.0000 0.0325 0.0000 + 17 C1 *d1- -0.3618 -0.0002 0.7253 0.0000 + 18 C1 *d0 0.0000 0.0066 0.0000 0.0229 + 19 C1 *d0 -0.0001 0.1365 0.0000 0.2937 + 20 C1 *d1+ 0.0000 -0.0249 0.0000 0.0056 + 21 C1 *d1+ 0.0004 -0.4970 -0.0001 0.0721 + 22 C1 *d2+ 0.0000 -0.0282 0.0000 0.0004 + 23 C1 *d2+ 0.0009 -0.8383 -0.0002 0.0050 + 24 C1 *f3- -0.0069 0.0000 0.0065 0.0000 + 25 C1 *f2- -0.0407 0.0000 0.0403 0.0000 + 26 C1 *f1- -0.0021 0.0000 0.0204 0.0000 + 27 C1 *f0 0.0000 0.0109 0.0000 -0.0471 + 28 C1 *f1+ 0.0000 -0.0340 0.0000 -0.0155 + 29 C1 *f2+ -0.0001 0.0279 0.0000 -0.0118 + 30 C1 *f3+ 0.0000 0.0054 0.0000 0.0583 + 31 C2 1s 0.0000 0.0000 0.0000 -0.0477 + 32 C2 2s 0.0000 -0.0001 0.0000 0.2839 + 33 C2 *s 0.0000 0.0000 0.0000 0.0485 + 34 C2 *s 0.0000 0.0006 0.0000 -4.5799 + 35 C2 2px 0.0002 -0.5519 -0.0001 0.0410 + 36 C2 *px -0.0010 0.9197 0.0002 -0.0646 + 37 C2 *px -0.0027 2.4236 0.0005 -0.1518 + 38 C2 2py -0.1050 -0.0001 0.5573 0.0000 + 39 C2 *py 0.5880 0.0002 -0.9288 0.0000 + 40 C2 *py 1.5746 0.0005 -2.4474 0.0000 + 41 C2 2pz 0.0000 0.0775 0.0000 0.2917 + 42 C2 *pz 0.0001 -0.1291 0.0000 -0.4601 + 43 C2 *pz 0.0004 -0.3403 -0.0001 -1.0802 + 44 C2 *d2- 0.0105 0.0000 0.0200 0.0000 + 45 C2 *d2- -0.4231 -0.0001 0.6652 0.0000 + 46 C2 *d1- -0.0156 0.0000 -0.0325 0.0000 + 47 C2 *d1- 0.3618 0.0002 -0.7253 0.0000 + 48 C2 *d0 0.0000 -0.0066 0.0000 0.0229 + 49 C2 *d0 0.0001 -0.1365 0.0000 0.2937 + 50 C2 *d1+ 0.0000 0.0249 0.0000 0.0056 + 51 C2 *d1+ -0.0004 0.4970 0.0001 0.0721 + 52 C2 *d2+ 0.0000 0.0282 0.0000 0.0004 + 53 C2 *d2+ -0.0009 0.8383 0.0002 0.0050 + 54 C2 *f3- -0.0069 0.0000 0.0065 0.0000 + 55 C2 *f2- -0.0407 0.0000 0.0403 0.0000 + 56 C2 *f1- -0.0021 0.0000 0.0204 0.0000 + 57 C2 *f0 0.0000 0.0109 0.0000 0.0471 + 58 C2 *f1+ 0.0000 -0.0340 0.0000 0.0155 + 59 C2 *f2+ -0.0001 0.0279 0.0000 0.0118 + 60 C2 *f3+ 0.0000 0.0054 0.0000 -0.0583 + 61 H11 1s -0.0004 -0.3544 -0.0001 -0.2331 + 62 H11 *s -0.0026 1.5067 0.0003 0.8252 + 63 H11 *s -0.0010 2.3480 0.0005 1.1331 + 64 H11 *px -0.0001 0.0045 0.0000 0.0010 + 65 H11 *px -0.0006 0.8423 0.0002 0.5524 + 66 H11 *py 0.0095 0.0000 -0.0078 0.0000 + 67 H11 *py 0.0477 0.0000 0.0435 0.0000 + 68 H11 *pz 0.0000 -0.0097 0.0000 0.0039 + 69 H11 *pz -0.0001 0.3340 0.0001 0.0483 + 70 H11 *d2- 0.0047 0.0000 0.0036 0.0000 + 71 H11 *d1- 0.0139 0.0000 -0.0099 0.0000 + 72 H11 *d0 0.0000 -0.0132 0.0000 -0.0187 + 73 H11 *d1+ 0.0000 0.0258 0.0000 0.0123 + 74 H11 *d2+ 0.0000 0.0459 0.0000 0.0293 + 75 H12 1s 0.2142 0.1771 0.3069 -0.2331 + 76 H12 *s 1.2899 -0.7530 -1.3050 0.8252 + 77 H12 *s 0.5134 -1.1734 -2.0336 1.1329 + 78 H12 *px -0.0070 0.0079 0.0002 0.0003 + 79 H12 *px -0.1119 0.1314 0.3025 -0.2502 + 80 H12 *py 0.0233 0.0009 -0.0063 0.0004 + 81 H12 *py 0.2688 -0.3597 -0.5799 0.4679 + 82 H12 *pz 0.0077 0.0034 0.0078 0.0040 + 83 H12 *pz 0.1218 -0.2444 -0.4341 0.1609 + 84 H12 *d2- -0.0167 0.0143 0.0283 -0.0207 + 85 H12 *d1- 0.0179 -0.0129 -0.0323 0.0207 + 86 H12 *d0 -0.0044 -0.0006 0.0026 -0.0121 + 87 H12 *d1+ 0.0001 0.0137 0.0094 -0.0114 + 88 H12 *d2+ -0.0126 0.0162 0.0173 -0.0150 + 89 H13 1s -0.2138 0.1772 -0.3069 -0.2331 + 90 H13 *s -1.2873 -0.7536 1.3047 0.8252 + 91 H13 *s -0.5123 -1.1743 2.0331 1.1329 + 92 H13 *px 0.0070 0.0079 -0.0002 0.0003 + 93 H13 *px 0.1115 0.1316 -0.3025 -0.2502 + 94 H13 *py 0.0233 -0.0009 -0.0063 -0.0004 + 95 H13 *py 0.2683 0.3600 -0.5798 -0.4679 + 96 H13 *pz -0.0077 0.0034 -0.0078 0.0040 + 97 H13 *pz -0.1215 -0.2446 0.4340 0.1609 + 98 H13 *d2- -0.0167 -0.0143 0.0283 0.0207 + 99 H13 *d1- 0.0179 0.0129 -0.0323 -0.0207 + 100 H13 *d0 0.0044 -0.0006 -0.0026 -0.0121 + 101 H13 *d1+ -0.0001 0.0137 -0.0094 -0.0114 + 102 H13 *d2+ 0.0126 0.0162 -0.0173 -0.0150 + 103 H21 1s 0.0004 0.3544 0.0001 -0.2331 + 104 H21 *s 0.0026 -1.5067 -0.0003 0.8252 + 105 H21 *s 0.0010 -2.3480 -0.0005 1.1331 + 106 H21 *px -0.0001 0.0045 0.0000 -0.0010 + 107 H21 *px -0.0006 0.8423 0.0002 -0.5524 + 108 H21 *py 0.0095 0.0000 -0.0078 0.0000 + 109 H21 *py 0.0477 0.0000 0.0435 0.0000 + 110 H21 *pz 0.0000 -0.0097 0.0000 -0.0039 + 111 H21 *pz -0.0001 0.3340 0.0001 -0.0483 + 112 H21 *d2- -0.0047 0.0000 -0.0036 0.0000 + 113 H21 *d1- -0.0139 0.0000 0.0099 0.0000 + 114 H21 *d0 0.0000 0.0132 0.0000 -0.0187 + 115 H21 *d1+ 0.0000 -0.0258 0.0000 0.0123 + 116 H21 *d2+ 0.0000 -0.0459 0.0000 0.0293 + 117 H22 1s 0.2138 -0.1772 0.3069 -0.2331 + 118 H22 *s 1.2873 0.7536 -1.3047 0.8252 + 119 H22 *s 0.5123 1.1743 -2.0331 1.1329 + 120 H22 *px 0.0070 0.0079 -0.0002 -0.0003 + 121 H22 *px 0.1115 0.1316 -0.3025 0.2502 + 122 H22 *py 0.0233 -0.0009 -0.0063 0.0004 + 123 H22 *py 0.2683 0.3600 -0.5798 0.4679 + 124 H22 *pz -0.0077 0.0034 -0.0078 -0.0040 + 125 H22 *pz -0.1215 -0.2446 0.4340 -0.1609 + 126 H22 *d2- 0.0167 0.0143 -0.0283 0.0207 + 127 H22 *d1- -0.0179 -0.0129 0.0323 -0.0207 + 128 H22 *d0 -0.0044 0.0006 0.0026 -0.0121 + 129 H22 *d1+ 0.0001 -0.0137 0.0094 -0.0114 + 130 H22 *d2+ -0.0126 -0.0162 0.0173 -0.0150 + 131 H23 1s -0.2142 -0.1771 -0.3069 -0.2331 + 132 H23 *s -1.2899 0.7530 1.3050 0.8252 + 133 H23 *s -0.5134 1.1734 2.0336 1.1329 + 134 H23 *px -0.0070 0.0079 0.0002 -0.0003 + 135 H23 *px -0.1119 0.1314 0.3025 0.2502 + 136 H23 *py 0.0233 0.0009 -0.0063 -0.0004 + 137 H23 *py 0.2688 -0.3597 -0.5799 -0.4679 + 138 H23 *pz 0.0077 0.0034 0.0078 -0.0040 + 139 H23 *pz 0.1218 -0.2444 -0.4341 -0.1609 + 140 H23 *d2- 0.0167 -0.0143 -0.0283 -0.0207 + 141 H23 *d1- -0.0179 0.0129 0.0323 0.0207 + 142 H23 *d0 0.0044 0.0006 -0.0026 -0.0121 + 143 H23 *d1+ -0.0001 -0.0137 -0.0094 -0.0114 + 144 H23 *d2+ 0.0126 -0.0162 -0.0173 -0.0150 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H11 H12 H13 H21 H22 H23 + 1s 1.9995 1.9995 1.3892 1.3893 1.3893 1.3892 1.3893 1.3893 + 2s 1.4916 1.4916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 1.2120 1.2120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 1.1117 1.1117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 1.2140 1.2140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.2369 -0.2369 -0.5055 -0.5055 -0.5055 -0.5055 -0.5055 -0.5055 + *px -0.2138 -0.2138 0.0097 0.0080 0.0080 0.0097 0.0080 0.0080 + *pz -0.1908 -0.1908 0.0093 0.0101 0.0101 0.0093 0.0101 0.0101 + *py -0.2143 -0.2143 0.0080 0.0088 0.0088 0.0080 0.0088 0.0088 + *d2+ 0.0161 0.0161 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 + *d1+ 0.0168 0.0168 0.0008 0.0002 0.0002 0.0008 0.0002 0.0002 + *d0 0.0181 0.0181 0.0003 0.0005 0.0005 0.0003 0.0005 0.0005 + *d1- 0.0236 0.0236 0.0000 0.0006 0.0006 0.0000 0.0006 0.0006 + *d2- 0.0092 0.0092 0.0006 0.0004 0.0004 0.0006 0.0004 0.0004 + *f3+ 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f2+ 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f1+ 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f0 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f1- 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.2613 6.2613 0.9129 0.9129 0.9129 0.9129 0.9129 0.9129 + + N-E -0.2613 -0.2613 0.0871 0.0871 0.0871 0.0871 0.0871 0.0871 + + Total electronic charge= 18.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -14.9740 XY= 0.0000 XZ= -0.1020 YY= -14.9596 + YZ= 0.0000 ZZ= -15.6862 + In traceless form (Debye*Ang) + XX= 0.3489 XY= 0.0000 XZ= -0.1530 YY= 0.3705 + YZ= 0.0000 ZZ= -0.7194 +--- Stop Module: scf at Fri Oct 7 15:06:00 2016 /rc=0 --- +--- Module scf spent 30 seconds +--- Start Module: scf at Fri Oct 7 15:06:01 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 15:06:01 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Minimized-density-differences option turned off! ### + ### ### + ### ### + ############################################################################### + ############################################################################### +Input section + Header of the integral files: + Ethane DFT test job + Integrals generated by seward 4.2.0 , Fri Oct 7 15:05:07 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 -0.10601 0.00000 -0.75510 + 2 C2 0.10601 0.00000 0.75510 + 3 H11 -1.16972 0.00000 -1.00588 + 4 H12 0.34322 -0.88204 -1.21824 + 5 H13 0.34322 0.88205 -1.21823 + 6 H21 1.16972 0.00000 1.00588 + 7 H22 -0.34322 -0.88205 1.21823 + 8 H23 -0.34322 0.88204 1.21824 + -------------------------------------------- + Nuclear repulsion energy = 42.253295 + + + Orbital specifications : + Symmetry species 1 + a + Frozen orbitals 0 + Occupied orbitals 9 + Secondary orbitals 135 + Deleted orbitals 0 + Total number of orbitals 144 + Number of basis functions 144 + + Molecular charge 0.000 + + + The same grid will be used for all iterations. + + SCF Algorithm: Conventional + D(i)-D(i-1) density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: * SCF orbitals + + +Convergence information + B3LYP iterations: Energy and convergence statistics + +Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -79.85093727 -199.71612567 77.61189329 0.00E+00 0.30E-01* 0.37E-01* 0.82E+01 0.11E+03 NoneDa 19. + 2 -79.86275808 -200.31361612 78.19756293 -0.12E-01* 0.32E-01* 0.97E-02* 0.13E+01 0.33E+00 Damp 21. + 3 -79.86189299 -199.49420704 77.37901893 0.87E-03* 0.63E-01* 0.97E-02* 0.37E+00 0.54E+00 QNRc2D 19. + 4 -79.86431975 -199.95473123 77.83711637 -0.24E-02* 0.84E-03* 0.80E-02* 0.21E+00 0.31E+00 QNRc2D 39. + 5 -79.86432080 -199.95461241 77.83699649 -0.11E-05* 0.14E-03* 0.10E-03 0.52E-02 0.24E-02 QNRc2D 38. + 6 -79.86432083 -199.95406894 77.83645299 -0.32E-07* 0.16E-04 0.84E-05 0.13E-02 0.52E-03 QNRc2D 20. + 7 -79.86432083 -199.95411591 77.83649996 -0.53E-09 0.72E-06 0.99E-06 0.23E-03 0.67E-04 QNRc2D 18. + + Convergence after 7 Macro Iterations and 2 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total KS-DFT energy -79.8643208320 + One-electron energy -199.9541159068 + Two-electron energy 77.8364999617 + Nuclear repulsion energy 42.2532951131 + Kinetic energy (interpolated) 79.2384176543 + Virial theorem 1.0078989863 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000009877 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: RKS-DFT orbitals + + + Molecular orbitals for symmetry species 1: a + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -10.1616 -10.1613 -0.7547 -0.6169 -0.4369 -0.4369 -0.3705 -0.3452 -0.3452 0.0390 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 + + 1 C1 1s 0.7086 0.7085 -0.0250 0.0193 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0134 + 2 C1 2s 0.0193 0.0182 0.5565 -0.4971 0.0000 0.0000 -0.0792 0.0000 0.0000 0.3427 + 3 C1 *s 0.0055 0.0049 0.0003 -0.0017 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0001 + 4 C1 *s 0.0059 0.0108 -0.0936 0.0389 0.0000 0.0000 0.0093 0.0000 0.0000 1.8405 + 5 C1 2px 0.0002 0.0000 0.0126 0.0288 -0.0005 0.5032 -0.0911 0.0006 0.4964 -0.0233 + 6 C1 *px -0.0008 -0.0006 -0.0017 -0.0041 0.0001 -0.0587 0.0085 -0.0001 -0.0512 -0.0116 + 7 C1 *px -0.0003 0.0001 -0.0039 -0.0070 0.0001 -0.0852 0.0124 -0.0001 -0.0547 -0.0567 + 8 C1 2py 0.0000 0.0000 0.0000 0.0000 0.5082 0.0005 0.0000 -0.5012 0.0006 0.0000 + 9 C1 *py 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0001 0.0000 0.0517 -0.0001 0.0000 + 10 C1 *py 0.0000 0.0000 0.0000 0.0000 -0.0860 -0.0001 0.0000 0.0552 -0.0001 0.0000 + 11 C1 2pz 0.0011 -0.0003 0.0896 0.2054 0.0001 -0.0706 -0.6486 -0.0001 -0.0697 -0.1661 + 12 C1 *pz -0.0057 -0.0041 -0.0119 -0.0296 0.0000 0.0082 0.0604 0.0000 0.0072 -0.0831 + 13 C1 *pz -0.0021 0.0007 -0.0276 -0.0500 0.0000 0.0119 0.0882 0.0000 0.0077 -0.4049 + 14 C1 *d2- 0.0000 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0080 0.0000 0.0000 + 15 C1 *d2- 0.0000 0.0000 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0088 0.0000 0.0000 + 16 C1 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0130 0.0000 0.0000 + 17 C1 *d1- 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0204 0.0000 0.0000 + 18 C1 *d0 -0.0007 -0.0004 0.0038 0.0051 0.0000 0.0001 -0.0133 0.0000 0.0026 0.0023 + 19 C1 *d0 -0.0029 -0.0002 0.0038 0.0036 0.0000 -0.0018 -0.0176 0.0000 0.0043 -0.0345 + 20 C1 *d1+ -0.0002 -0.0001 0.0009 0.0013 0.0000 0.0000 -0.0033 0.0000 -0.0100 0.0006 + 21 C1 *d1+ -0.0007 -0.0001 0.0009 0.0009 0.0000 0.0076 -0.0043 0.0000 -0.0167 -0.0085 + 22 C1 *d2+ 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0069 -0.0002 0.0000 -0.0113 0.0000 + 23 C1 *d2+ -0.0001 0.0000 0.0001 0.0001 0.0000 -0.0015 -0.0003 0.0000 -0.0140 -0.0006 + 24 C1 *f3- 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 + 25 C1 *f2- 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0004 0.0000 0.0000 + 26 C1 *f1- 0.0000 0.0000 0.0000 0.0000 0.0032 0.0000 0.0000 0.0019 0.0000 0.0000 + 27 C1 *f0 0.0004 0.0018 0.0051 -0.0034 0.0000 -0.0011 -0.0050 0.0000 0.0006 0.0112 + 28 C1 *f1+ 0.0001 0.0006 0.0017 -0.0011 0.0000 0.0030 -0.0018 0.0000 -0.0018 0.0037 + 29 C1 *f2+ 0.0003 0.0003 0.0007 -0.0005 0.0000 0.0006 -0.0001 0.0000 -0.0004 0.0024 + 30 C1 *f3+ -0.0016 -0.0013 -0.0028 0.0024 0.0000 0.0001 -0.0006 0.0000 0.0000 -0.0114 + 31 C2 1s 0.7087 -0.7083 -0.0250 -0.0193 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0134 + 32 C2 2s 0.0193 -0.0182 0.5565 0.4971 0.0000 0.0000 -0.0792 0.0000 0.0000 0.3427 + 33 C2 *s 0.0055 -0.0049 0.0003 0.0017 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0001 + 34 C2 *s 0.0059 -0.0108 -0.0936 -0.0389 0.0000 0.0000 0.0093 0.0000 0.0000 1.8405 + 35 C2 2px -0.0002 0.0000 -0.0126 0.0288 -0.0005 0.5032 0.0911 -0.0006 -0.4964 0.0233 + 36 C2 *px 0.0008 -0.0006 0.0017 -0.0041 0.0001 -0.0587 -0.0085 0.0001 0.0512 0.0116 + 37 C2 *px 0.0003 0.0001 0.0039 -0.0070 0.0001 -0.0852 -0.0124 0.0001 0.0547 0.0567 + 38 C2 2py 0.0000 0.0000 0.0000 0.0000 0.5082 0.0005 0.0000 0.5012 -0.0006 0.0000 + 39 C2 *py 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0001 0.0000 -0.0517 0.0001 0.0000 + 40 C2 *py 0.0000 0.0000 0.0000 0.0000 -0.0860 -0.0001 0.0000 -0.0552 0.0001 0.0000 + 41 C2 2pz -0.0011 -0.0003 -0.0896 0.2054 0.0001 -0.0706 0.6486 0.0001 0.0697 0.1661 + 42 C2 *pz 0.0057 -0.0040 0.0119 -0.0296 0.0000 0.0082 -0.0604 0.0000 -0.0072 0.0831 + 43 C2 *pz 0.0021 0.0007 0.0276 -0.0500 0.0000 0.0119 -0.0882 0.0000 -0.0077 0.4049 + 44 C2 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0080 0.0000 0.0000 + 45 C2 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0088 0.0000 0.0000 + 46 C2 *d1- 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0130 0.0000 0.0000 + 47 C2 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0204 0.0000 0.0000 + 48 C2 *d0 -0.0007 0.0004 0.0038 -0.0051 0.0000 -0.0001 -0.0133 0.0000 0.0026 0.0023 + 49 C2 *d0 -0.0029 0.0002 0.0038 -0.0036 0.0000 0.0018 -0.0176 0.0000 0.0043 -0.0345 + 50 C2 *d1+ -0.0002 0.0001 0.0009 -0.0013 0.0000 0.0000 -0.0033 0.0000 -0.0100 0.0006 + 51 C2 *d1+ -0.0007 0.0001 0.0009 -0.0009 0.0000 -0.0076 -0.0043 0.0000 -0.0167 -0.0085 + 52 C2 *d2+ 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0069 -0.0002 0.0000 -0.0113 0.0000 + 53 C2 *d2+ -0.0001 0.0000 0.0001 -0.0001 0.0000 0.0015 -0.0003 0.0000 -0.0140 -0.0006 + 54 C2 *f3- 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 + 55 C2 *f2- 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0004 0.0000 0.0000 + 56 C2 *f1- 0.0000 0.0000 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0019 0.0000 0.0000 + 57 C2 *f0 -0.0004 0.0018 -0.0051 -0.0034 0.0000 -0.0011 0.0050 0.0000 -0.0006 -0.0112 + 58 C2 *f1+ -0.0001 0.0006 -0.0017 -0.0011 0.0000 0.0030 0.0018 0.0000 0.0018 -0.0037 + 59 C2 *f2+ -0.0003 0.0003 -0.0007 -0.0005 0.0000 0.0006 0.0001 0.0000 0.0004 -0.0024 + 60 C2 *f3+ 0.0016 -0.0013 0.0028 0.0024 0.0000 0.0001 0.0006 0.0000 0.0000 0.0114 + 61 H11 1s 0.0009 0.0002 0.2258 -0.3136 0.0005 -0.4721 0.2190 -0.0007 -0.5623 0.0067 + 62 H11 *s -0.0089 -0.0075 -0.0633 0.0757 -0.0001 0.0767 -0.0397 0.0001 0.0959 -0.1734 + 63 H11 *s -0.0026 -0.0021 -0.0799 0.1011 -0.0001 0.1116 -0.0416 0.0001 0.0928 -0.7872 + 64 H11 *px -0.0009 -0.0009 0.0049 -0.0072 0.0000 -0.0087 0.0049 0.0000 -0.0088 0.0093 + 65 H11 *px -0.0039 -0.0038 0.0010 -0.0043 0.0000 -0.0080 0.0031 0.0000 -0.0021 -0.0835 + 66 H11 *py 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0039 0.0000 0.0000 + 67 H11 *py 0.0000 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0086 0.0000 0.0000 + 68 H11 *pz -0.0002 -0.0002 0.0019 -0.0004 0.0000 -0.0043 -0.0040 0.0000 -0.0029 -0.0012 + 69 H11 *pz -0.0016 -0.0004 0.0027 0.0017 0.0000 -0.0066 -0.0119 0.0000 -0.0029 -0.0211 + 70 H11 *d2- 0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0017 0.0000 0.0000 + 71 H11 *d1- 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 + 72 H11 *d0 0.0004 0.0006 0.0002 0.0010 0.0000 0.0004 -0.0018 0.0000 0.0011 0.0026 + 73 H11 *d1+ -0.0006 -0.0004 0.0010 -0.0001 0.0000 -0.0021 -0.0024 0.0000 -0.0012 -0.0029 + 74 H11 *d2+ -0.0010 -0.0010 0.0008 -0.0014 0.0000 -0.0018 0.0012 0.0000 -0.0017 -0.0042 + 75 H12 1s 0.0009 0.0002 0.2259 -0.3137 -0.4091 0.2356 0.2189 0.4873 0.2806 0.0067 + 76 H12 *s -0.0089 -0.0075 -0.0633 0.0757 0.0665 -0.0383 -0.0397 -0.0831 -0.0478 -0.1736 + 77 H12 *s -0.0026 -0.0021 -0.0799 0.1011 0.0967 -0.0557 -0.0416 -0.0804 -0.0463 -0.7873 + 78 H12 *px 0.0004 0.0004 -0.0019 0.0033 0.0044 0.0012 -0.0031 -0.0047 0.0011 -0.0046 + 79 H12 *px 0.0015 0.0017 0.0001 0.0024 0.0062 0.0060 -0.0039 -0.0040 0.0062 0.0350 + 80 H12 *py -0.0007 -0.0008 0.0040 -0.0061 -0.0051 0.0051 0.0047 0.0053 0.0053 0.0081 + 81 H12 *py -0.0032 -0.0032 0.0006 -0.0039 -0.0028 0.0072 0.0041 -0.0009 0.0044 -0.0691 + 82 H12 *pz -0.0004 -0.0004 0.0028 -0.0019 -0.0054 0.0026 -0.0029 0.0042 0.0019 0.0007 + 83 H12 *pz -0.0024 -0.0012 0.0028 0.0008 -0.0075 0.0030 -0.0110 0.0033 0.0007 -0.0377 + 84 H12 *d2- 0.0006 0.0007 -0.0004 0.0011 0.0013 0.0003 -0.0015 -0.0014 0.0002 0.0027 + 85 H12 *d1- -0.0008 -0.0007 0.0009 -0.0006 -0.0018 0.0014 -0.0013 0.0014 0.0008 -0.0039 + 86 H12 *d0 0.0001 0.0004 0.0005 0.0009 -0.0005 0.0000 -0.0024 -0.0004 -0.0003 0.0013 + 87 H12 *d1+ 0.0004 0.0004 -0.0003 0.0004 0.0013 0.0003 0.0004 -0.0009 -0.0001 0.0021 + 88 H12 *d2+ 0.0005 0.0005 -0.0004 0.0007 0.0001 -0.0016 -0.0007 -0.0001 -0.0016 0.0022 + 89 H13 1s 0.0009 0.0002 0.2259 -0.3137 0.4086 0.2365 0.2189 -0.4867 0.2817 0.0067 + 90 H13 *s -0.0089 -0.0075 -0.0633 0.0757 -0.0664 -0.0384 -0.0397 0.0830 -0.0480 -0.1736 + 91 H13 *s -0.0026 -0.0021 -0.0799 0.1011 -0.0966 -0.0559 -0.0416 0.0803 -0.0465 -0.7873 + 92 H13 *px 0.0004 0.0004 -0.0019 0.0033 -0.0044 0.0012 -0.0031 0.0047 0.0011 -0.0046 + 93 H13 *px 0.0015 0.0017 0.0001 0.0024 -0.0062 0.0060 -0.0039 0.0040 0.0062 0.0350 + 94 H13 *py 0.0007 0.0008 -0.0040 0.0061 -0.0050 -0.0051 -0.0047 0.0052 -0.0053 -0.0081 + 95 H13 *py 0.0032 0.0032 -0.0006 0.0039 -0.0028 -0.0072 -0.0041 -0.0009 -0.0044 0.0691 + 96 H13 *pz -0.0004 -0.0004 0.0028 -0.0019 0.0054 0.0026 -0.0029 -0.0042 0.0019 0.0007 + 97 H13 *pz -0.0024 -0.0012 0.0028 0.0008 0.0075 0.0030 -0.0110 -0.0033 0.0007 -0.0377 + 98 H13 *d2- -0.0006 -0.0007 0.0004 -0.0011 0.0013 -0.0003 0.0015 -0.0014 -0.0002 -0.0027 + 99 H13 *d1- 0.0008 0.0007 -0.0009 0.0006 -0.0018 -0.0014 0.0013 0.0014 -0.0008 0.0039 + 100 H13 *d0 0.0001 0.0004 0.0005 0.0009 0.0005 0.0000 -0.0024 0.0004 -0.0003 0.0013 + 101 H13 *d1+ 0.0004 0.0004 -0.0003 0.0004 -0.0013 0.0003 0.0004 0.0009 -0.0001 0.0021 + 102 H13 *d2+ 0.0005 0.0005 -0.0004 0.0007 -0.0001 -0.0016 -0.0007 0.0001 -0.0016 0.0022 + 103 H21 1s 0.0009 -0.0002 0.2258 0.3136 -0.0005 0.4721 0.2190 -0.0007 -0.5623 0.0067 + 104 H21 *s -0.0089 0.0075 -0.0633 -0.0757 0.0001 -0.0767 -0.0397 0.0001 0.0959 -0.1734 + 105 H21 *s -0.0026 0.0021 -0.0799 -0.1011 0.0001 -0.1116 -0.0416 0.0001 0.0928 -0.7872 + 106 H21 *px 0.0009 -0.0009 -0.0049 -0.0072 0.0000 -0.0087 -0.0049 0.0000 0.0088 -0.0093 + 107 H21 *px 0.0039 -0.0038 -0.0010 -0.0043 0.0000 -0.0080 -0.0031 0.0000 0.0021 0.0835 + 108 H21 *py 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 0.0039 0.0000 0.0000 + 109 H21 *py 0.0000 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 0.0086 0.0000 0.0000 + 110 H21 *pz 0.0002 -0.0002 -0.0019 -0.0004 0.0000 -0.0043 0.0040 0.0000 0.0029 0.0012 + 111 H21 *pz 0.0016 -0.0004 -0.0027 0.0017 0.0000 -0.0066 0.0119 0.0000 0.0029 0.0211 + 112 H21 *d2- 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0017 0.0000 0.0000 + 113 H21 *d1- 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 + 114 H21 *d0 0.0004 -0.0006 0.0002 -0.0010 0.0000 -0.0004 -0.0018 0.0000 0.0011 0.0026 + 115 H21 *d1+ -0.0006 0.0004 0.0010 0.0001 0.0000 0.0021 -0.0024 0.0000 -0.0012 -0.0029 + 116 H21 *d2+ -0.0010 0.0010 0.0008 0.0014 0.0000 0.0018 0.0012 0.0000 -0.0017 -0.0042 + 117 H22 1s 0.0009 -0.0002 0.2259 0.3137 -0.4086 -0.2365 0.2189 -0.4867 0.2817 0.0067 + 118 H22 *s -0.0089 0.0075 -0.0633 -0.0757 0.0664 0.0384 -0.0397 0.0830 -0.0480 -0.1736 + 119 H22 *s -0.0026 0.0021 -0.0799 -0.1011 0.0966 0.0559 -0.0416 0.0803 -0.0465 -0.7873 + 120 H22 *px -0.0004 0.0004 0.0019 0.0033 -0.0044 0.0012 0.0031 -0.0047 -0.0011 0.0046 + 121 H22 *px -0.0015 0.0017 -0.0001 0.0024 -0.0062 0.0060 0.0039 -0.0040 -0.0062 -0.0350 + 122 H22 *py -0.0007 0.0008 0.0040 0.0061 -0.0050 -0.0051 0.0047 -0.0052 0.0053 0.0081 + 123 H22 *py -0.0032 0.0032 0.0006 0.0039 -0.0028 -0.0072 0.0041 0.0009 0.0044 -0.0691 + 124 H22 *pz 0.0004 -0.0004 -0.0028 -0.0019 0.0054 0.0026 0.0029 0.0042 -0.0019 -0.0007 + 125 H22 *pz 0.0024 -0.0012 -0.0028 0.0008 0.0075 0.0030 0.0110 0.0033 -0.0007 0.0377 + 126 H22 *d2- -0.0006 0.0007 0.0004 0.0011 -0.0013 0.0003 0.0015 -0.0014 -0.0002 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-0.0171 0.0000 0.0000 0.0000 -0.0215 0.0000 + 15 C1 *d2- 0.0000 0.0001 -0.6001 0.0000 0.0000 -0.0005 -0.4004 0.0000 + 16 C1 *d1- 0.0000 0.0000 0.0285 0.0000 0.0000 0.0000 0.0221 0.0000 + 17 C1 *d1- 0.0000 -0.0001 0.6580 0.0000 0.0000 0.0004 0.2784 0.0000 + 18 C1 *d0 0.0053 0.0058 0.0000 -0.0075 -0.0206 -0.0041 0.0000 0.0148 + 19 C1 *d0 -0.0044 0.1237 0.0000 -0.5415 -0.2593 -0.0451 0.0001 0.2723 + 20 C1 *d1+ -0.0219 -0.0219 0.0000 -0.0018 -0.0051 0.0148 0.0000 0.0036 + 21 C1 *d1+ 0.0296 -0.4519 0.0000 -0.1327 -0.0637 0.1516 -0.0002 0.0669 + 22 C1 *d2+ 0.0030 -0.0242 0.0000 -0.0001 -0.0004 0.0267 0.0000 0.0003 + 23 C1 *d2+ -0.1691 -0.7573 -0.0001 -0.0089 -0.0044 0.4612 -0.0006 0.0048 + 24 C1 *f3- 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0045 0.0000 + 25 C1 *f2- 0.0000 0.0000 0.0392 0.0000 0.0000 0.0000 0.0259 0.0000 + 26 C1 *f1- 0.0000 0.0000 0.0177 0.0000 0.0000 0.0000 -0.0030 0.0000 + 27 C1 *f0 0.0033 0.0099 0.0000 -0.0573 0.0376 -0.0019 0.0000 -0.0297 + 28 C1 *f1+ -0.0122 -0.0313 0.0000 -0.0201 0.0123 0.0082 0.0000 -0.0096 + 29 C1 *f2+ 0.0267 0.0280 0.0000 -0.0034 0.0099 -0.0247 0.0000 -0.0092 + 30 C1 *f3+ 0.0048 0.0054 0.0000 0.0067 -0.0494 -0.0044 0.0000 0.0467 + 31 C2 1s 0.0000 0.0000 0.0000 -0.0247 0.0444 0.0000 0.0000 0.0208 + 32 C2 2s 0.0000 -0.0004 0.0000 -0.5357 -0.3083 0.0000 0.0000 -0.3816 + 33 C2 *s 0.0000 -0.0001 0.0000 -0.0904 -0.0611 0.0000 0.0000 -0.0677 + 34 C2 *s 0.0002 0.0027 0.0000 4.5362 4.0212 -0.0010 0.0000 3.6394 + 35 C2 2px 0.2728 -0.6030 0.0000 0.1145 -0.0496 -0.6716 0.0009 -0.0542 + 36 C2 *px -0.2833 0.8216 0.0001 -0.0514 0.0510 0.4266 -0.0005 0.0499 + 37 C2 *px -2.1400 2.5407 0.0002 -0.4933 0.1455 2.3297 -0.0030 0.2522 + 38 C2 2py 0.0000 -0.0001 0.6089 0.0000 0.0000 -0.0009 -0.6781 0.0000 + 39 C2 *py 0.0000 0.0001 -0.8297 0.0000 0.0000 0.0005 0.4309 0.0000 + 40 C2 *py -0.0002 0.0002 -2.5660 0.0000 0.0000 0.0030 2.3527 0.0000 + 41 C2 2pz -0.0383 0.0851 0.0000 0.8127 -0.3521 0.0943 -0.0001 -0.3864 + 42 C2 *pz 0.0398 -0.1155 0.0000 -0.3627 0.3629 -0.0600 0.0001 0.3563 + 43 C2 *pz 0.3004 -0.3587 0.0000 -3.5031 1.0336 -0.3273 0.0004 1.7979 + 44 C2 *d2- 0.0000 0.0000 0.0171 0.0000 0.0000 0.0000 -0.0215 0.0000 + 45 C2 *d2- 0.0000 -0.0001 0.6001 0.0000 0.0000 -0.0005 -0.4004 0.0000 + 46 C2 *d1- 0.0000 0.0000 -0.0285 0.0000 0.0000 0.0000 0.0221 0.0000 + 47 C2 *d1- 0.0000 0.0001 -0.6580 0.0000 0.0000 0.0004 0.2784 0.0000 + 48 C2 *d0 0.0053 -0.0058 0.0000 0.0075 -0.0206 -0.0041 0.0000 -0.0148 + 49 C2 *d0 -0.0044 -0.1237 0.0000 0.5415 -0.2593 -0.0451 0.0001 -0.2723 + 50 C2 *d1+ -0.0219 0.0219 0.0000 0.0018 -0.0051 0.0148 0.0000 -0.0036 + 51 C2 *d1+ 0.0296 0.4519 0.0000 0.1327 -0.0637 0.1516 -0.0002 -0.0669 + 52 C2 *d2+ 0.0030 0.0242 0.0000 0.0001 -0.0004 0.0267 0.0000 -0.0003 + 53 C2 *d2+ -0.1691 0.7573 0.0001 0.0089 -0.0044 0.4612 -0.0006 -0.0048 + 54 C2 *f3- 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 -0.0045 0.0000 + 55 C2 *f2- 0.0000 0.0000 0.0392 0.0000 0.0000 0.0000 -0.0259 0.0000 + 56 C2 *f1- 0.0000 0.0000 0.0177 0.0000 0.0000 0.0000 0.0030 0.0000 + 57 C2 *f0 -0.0033 0.0099 0.0000 -0.0573 -0.0376 0.0019 0.0000 -0.0297 + 58 C2 *f1+ 0.0122 -0.0313 0.0000 -0.0201 -0.0123 -0.0082 0.0000 -0.0096 + 59 C2 *f2+ -0.0267 0.0280 0.0000 -0.0034 -0.0099 0.0247 0.0000 -0.0092 + 60 C2 *f3+ -0.0048 0.0054 0.0000 0.0067 0.0494 0.0044 0.0000 0.0467 + 61 H11 1s 0.0327 -0.3686 0.0000 -0.1263 0.3068 0.3849 -0.0005 -0.2958 + 62 H11 *s 1.0388 1.3931 0.0001 -0.0009 -0.6153 -0.5502 0.0007 0.5291 + 63 H11 *s 0.1300 2.5219 0.0002 -0.2569 -1.1301 -2.0961 0.0027 1.5241 + 64 H11 *px 0.0235 0.0085 0.0000 0.0028 -0.0030 -0.0004 0.0000 0.0006 + 65 H11 *px 0.1528 0.7479 0.0001 0.0672 -0.4765 -0.4986 0.0006 0.4686 + 66 H11 *py 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0000 -0.0094 0.0000 + 67 H11 *py 0.0000 0.0000 0.0276 0.0000 0.0000 0.0002 0.1518 0.0000 + 68 H11 *pz -0.0026 -0.0060 0.0000 -0.0056 -0.0024 -0.0014 0.0000 0.0077 + 69 H11 *pz 0.1840 0.2716 0.0000 0.0919 -0.0514 -0.1310 0.0002 0.0277 + 70 H11 *d2- 0.0000 0.0000 0.0038 0.0000 0.0000 0.0000 0.0041 0.0000 + 71 H11 *d1- 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 -0.0031 0.0000 + 72 H11 *d0 -0.0009 -0.0122 0.0000 0.0000 0.0163 0.0129 0.0000 -0.0157 + 73 H11 *d1+ 0.0142 0.0233 0.0000 0.0004 -0.0103 -0.0125 0.0000 0.0071 + 74 H11 *d2+ 0.0163 0.0418 0.0000 0.0067 -0.0251 -0.0237 0.0000 0.0224 + 75 H12 1s -0.0163 0.1841 0.3192 -0.1266 0.3067 -0.1921 0.3336 -0.2958 + 76 H12 *s -0.5193 -0.6965 -1.2067 0.0003 -0.6153 0.2748 -0.4772 0.5294 + 77 H12 *s -0.0651 -1.2609 -2.1843 -0.2546 -1.1296 1.0461 -1.8168 1.5244 + 78 H12 *px 0.0147 0.0085 0.0011 -0.0025 0.0009 -0.0069 -0.0041 0.0013 + 79 H12 *px 0.0274 0.1275 0.2683 -0.0129 0.2138 0.0091 0.2451 -0.2150 + 80 H12 *py -0.0050 -0.0006 -0.0089 0.0031 -0.0023 -0.0040 -0.0025 -0.0004 + 81 H12 *py -0.0484 -0.3162 -0.5203 0.0472 -0.4024 0.2714 -0.3192 0.3986 + 82 H12 *pz -0.0024 0.0012 0.0040 -0.0048 -0.0029 0.0017 -0.0007 0.0076 + 83 H12 *pz -0.1066 -0.2061 -0.3638 0.1035 -0.1482 0.0990 -0.2086 0.1237 + 84 H12 *d2- 0.0063 0.0128 0.0259 -0.0055 0.0178 -0.0063 0.0151 -0.0163 + 85 H12 *d1- -0.0075 -0.0115 -0.0294 0.0019 -0.0176 0.0078 -0.0167 0.0143 + 86 H12 *d0 -0.0025 -0.0005 0.0026 0.0003 0.0107 -0.0030 0.0062 -0.0114 + 87 H12 *d1+ 0.0040 0.0127 0.0084 -0.0001 0.0098 -0.0061 0.0075 -0.0083 + 88 H12 *d2+ 0.0023 0.0152 0.0155 -0.0034 0.0129 -0.0096 0.0084 -0.0115 + 89 H13 1s -0.0163 0.1842 -0.3191 -0.1266 0.3067 -0.1929 -0.3331 -0.2958 + 90 H13 *s -0.5196 -0.6967 1.2065 0.0003 -0.6153 0.2760 0.4765 0.5294 + 91 H13 *s -0.0651 -1.2613 2.1841 -0.2546 -1.1296 1.0507 1.8142 1.5244 + 92 H13 *px 0.0147 0.0085 -0.0011 -0.0025 0.0009 -0.0069 0.0041 0.0013 + 93 H13 *px 0.0274 0.1276 -0.2683 -0.0129 0.2138 0.0084 -0.2452 -0.2150 + 94 H13 *py 0.0050 0.0006 -0.0089 -0.0031 0.0023 0.0040 -0.0025 0.0004 + 95 H13 *py 0.0484 0.3163 -0.5202 -0.0472 0.4024 -0.2722 -0.3185 -0.3986 + 96 H13 *pz -0.0024 0.0012 -0.0040 -0.0048 -0.0029 0.0017 0.0006 0.0076 + 97 H13 *pz -0.1066 -0.2061 0.3637 0.1035 -0.1482 0.0996 0.2083 0.1237 + 98 H13 *d2- -0.0063 -0.0128 0.0259 0.0055 -0.0178 0.0064 0.0151 0.0163 + 99 H13 *d1- 0.0075 0.0115 -0.0294 -0.0019 0.0176 -0.0078 -0.0167 -0.0143 + 100 H13 *d0 -0.0025 -0.0005 -0.0026 0.0003 0.0107 -0.0030 -0.0061 -0.0114 + 101 H13 *d1+ 0.0040 0.0127 -0.0084 -0.0001 0.0098 -0.0061 -0.0075 -0.0083 + 102 H13 *d2+ 0.0023 0.0152 -0.0155 -0.0034 0.0129 -0.0096 -0.0084 -0.0115 + 103 H21 1s 0.0327 0.3686 0.0000 0.1263 0.3068 0.3849 -0.0005 0.2958 + 104 H21 *s 1.0388 -1.3931 -0.0001 0.0009 -0.6153 -0.5502 0.0007 -0.5291 + 105 H21 *s 0.1300 -2.5219 -0.0002 0.2569 -1.1301 -2.0961 0.0027 -1.5241 + 106 H21 *px -0.0235 0.0085 0.0000 0.0028 0.0030 0.0004 0.0000 0.0006 + 107 H21 *px -0.1528 0.7479 0.0001 0.0672 0.4765 0.4986 -0.0006 0.4686 + 108 H21 *py 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0000 0.0094 0.0000 + 109 H21 *py 0.0000 0.0000 0.0276 0.0000 0.0000 -0.0002 -0.1518 0.0000 + 110 H21 *pz 0.0026 -0.0060 0.0000 -0.0056 0.0024 0.0014 0.0000 0.0077 + 111 H21 *pz -0.1840 0.2716 0.0000 0.0919 0.0514 0.1310 -0.0002 0.0277 + 112 H21 *d2- 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0041 0.0000 + 113 H21 *d1- 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 -0.0031 0.0000 + 114 H21 *d0 -0.0009 0.0122 0.0000 0.0000 0.0163 0.0129 0.0000 0.0157 + 115 H21 *d1+ 0.0142 -0.0233 0.0000 -0.0004 -0.0103 -0.0125 0.0000 -0.0071 + 116 H21 *d2+ 0.0163 -0.0418 0.0000 -0.0067 -0.0251 -0.0237 0.0000 -0.0224 + 117 H22 1s -0.0163 -0.1842 0.3191 0.1266 0.3067 -0.1929 -0.3331 0.2958 + 118 H22 *s -0.5196 0.6967 -1.2065 -0.0003 -0.6153 0.2760 0.4765 -0.5294 + 119 H22 *s -0.0651 1.2613 -2.1841 0.2546 -1.1296 1.0507 1.8142 -1.5244 + 120 H22 *px -0.0147 0.0085 -0.0011 -0.0025 -0.0009 0.0069 -0.0041 0.0013 + 121 H22 *px -0.0274 0.1276 -0.2683 -0.0129 -0.2138 -0.0084 0.2452 -0.2150 + 122 H22 *py -0.0050 0.0006 -0.0089 -0.0031 -0.0023 -0.0040 0.0025 0.0004 + 123 H22 *py -0.0484 0.3163 -0.5202 -0.0472 -0.4024 0.2722 0.3185 -0.3986 + 124 H22 *pz 0.0024 0.0012 -0.0040 -0.0048 0.0029 -0.0017 -0.0006 0.0076 + 125 H22 *pz 0.1066 -0.2061 0.3637 0.1035 0.1482 -0.0996 -0.2083 0.1237 + 126 H22 *d2- -0.0063 0.0128 -0.0259 -0.0055 -0.0178 0.0064 0.0151 -0.0163 + 127 H22 *d1- 0.0075 -0.0115 0.0294 0.0019 0.0176 -0.0078 -0.0167 0.0143 + 128 H22 *d0 -0.0025 0.0005 0.0026 -0.0003 0.0107 -0.0030 -0.0061 0.0114 + 129 H22 *d1+ 0.0040 -0.0127 0.0084 0.0001 0.0098 -0.0061 -0.0075 0.0083 + 130 H22 *d2+ 0.0023 -0.0152 0.0155 0.0034 0.0129 -0.0096 -0.0084 0.0115 + 131 H23 1s -0.0163 -0.1841 -0.3192 0.1266 0.3067 -0.1921 0.3336 0.2958 + 132 H23 *s -0.5193 0.6965 1.2067 -0.0003 -0.6153 0.2748 -0.4772 -0.5294 + 133 H23 *s -0.0651 1.2609 2.1843 0.2546 -1.1296 1.0461 -1.8168 -1.5244 + 134 H23 *px -0.0147 0.0085 0.0011 -0.0025 -0.0009 0.0069 0.0041 0.0013 + 135 H23 *px -0.0274 0.1275 0.2683 -0.0129 -0.2138 -0.0091 -0.2451 -0.2150 + 136 H23 *py 0.0050 -0.0006 -0.0089 0.0031 0.0023 0.0040 0.0025 -0.0004 + 137 H23 *py 0.0484 -0.3162 -0.5203 0.0472 0.4024 -0.2714 0.3192 0.3986 + 138 H23 *pz 0.0024 0.0012 0.0040 -0.0048 0.0029 -0.0017 0.0007 0.0076 + 139 H23 *pz 0.1066 -0.2061 -0.3638 0.1035 0.1482 -0.0990 0.2086 0.1237 + 140 H23 *d2- 0.0063 -0.0128 -0.0259 0.0055 0.0178 -0.0063 0.0151 0.0163 + 141 H23 *d1- -0.0075 0.0115 0.0294 -0.0019 -0.0176 0.0078 -0.0167 -0.0143 + 142 H23 *d0 -0.0025 0.0005 -0.0026 -0.0003 0.0107 -0.0030 0.0062 0.0114 + 143 H23 *d1+ 0.0040 -0.0127 -0.0084 0.0001 0.0098 -0.0061 0.0075 0.0083 + 144 H23 *d2+ 0.0023 -0.0152 -0.0155 0.0034 0.0129 -0.0096 0.0084 0.0115 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 H11 H12 H13 H21 H22 H23 + 1s 2.0042 2.0042 1.4554 1.4554 1.4554 1.4554 1.4554 1.4554 + 2s 1.4378 1.4378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 1.3155 1.3155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2pz 1.1979 1.1979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 1.3179 1.3179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *s -0.1720 -0.1720 -0.5806 -0.5806 -0.5806 -0.5806 -0.5806 -0.5806 + *px -0.3051 -0.3051 0.0081 0.0095 0.0095 0.0081 0.0095 0.0095 + *pz -0.2786 -0.2786 0.0110 0.0112 0.0112 0.0110 0.0112 0.0112 + *py -0.3056 -0.3056 0.0101 0.0084 0.0084 0.0101 0.0084 0.0084 + *d2+ 0.0107 0.0107 0.0004 0.0006 0.0006 0.0004 0.0006 0.0006 + *d1+ 0.0157 0.0157 0.0009 0.0002 0.0002 0.0009 0.0002 0.0002 + *d0 0.0118 0.0118 0.0003 0.0006 0.0006 0.0003 0.0006 0.0006 + *d1- 0.0211 0.0211 0.0000 0.0006 0.0006 0.0000 0.0006 0.0006 + *d2- 0.0056 0.0056 0.0008 0.0005 0.0005 0.0008 0.0005 0.0005 + *f3+ 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f1+ 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f0 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f1- 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + *f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.2806 6.2806 0.9065 0.9065 0.9065 0.9065 0.9065 0.9065 + + N-E -0.2806 -0.2806 0.0935 0.0935 0.0935 0.0935 0.0935 0.0935 + + Total electronic charge= 18.000000 + + Total charge= 0.000000 + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + XX= -15.0285 XY= 0.0000 XZ= -0.0983 YY= -15.0147 + YZ= 0.0000 ZZ= -15.7152 + In traceless form (Debye*Ang) + XX= 0.3364 XY= 0.0000 XZ= -0.1475 YY= 0.3572 + YZ= 0.0000 ZZ= -0.6936 +--- Stop Module: scf at Fri Oct 7 15:08:24 2016 /rc=0 --- +--- Module scf spent 2 minutes and 23 seconds +--- Start Module: alaska at Fri Oct 7 15:08:24 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module ALASKA with 2000 MB of memory + at 15:08:25 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Threshold for contributions to the gradient: .100E-06 + + + ******************************************** + * Symmetry Adapted Cartesian Displacements * + ******************************************** + + + Irreducible representation : a + Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis Label Type Center Phase + 1 C1 x 1 1 + 2 C1 y 1 1 + 3 C1 z 1 1 + 4 C2 x 2 1 + 5 C2 y 2 1 + 6 C2 z 2 1 + 7 H11 x 3 1 + 8 H11 y 3 1 + 9 H11 z 3 1 + 10 H12 x 4 1 + 11 H12 y 4 1 + 12 H12 z 4 1 + 13 H13 x 5 1 + 14 H13 y 5 1 + 15 H13 z 5 1 + 16 H21 x 6 1 + 17 H21 y 6 1 + 18 H21 z 6 1 + 19 H22 x 7 1 + 20 H22 y 7 1 + 21 H22 z 7 1 + 22 H23 x 8 1 + 23 H23 y 8 1 + 24 H23 z 8 1 + + No automatic utilization of translational and rotational invariance of the energy is employed. + + + ****************************************************************** + * * + * The Nuclear repulsion contribution * + * * + ****************************************************************** + + Irreducible representation: a + + C1 x 0.5209621E+00 + C1 y -0.9077131E-05 + C1 z 0.3710120E+01 + C2 x -0.5209621E+00 + C2 y 0.9570122E-05 + C2 z -0.3710121E+01 + H11 x 0.1782833E+01 + H11 y -0.2739706E-05 + H11 z 0.6848617E+00 + H12 x -0.6983518E+00 + H12 y 0.1446621E+01 + H12 z 0.1033201E+01 + H13 x -0.6983532E+00 + H13 y -0.1446626E+01 + H13 z 0.1033194E+01 + H21 x -0.1782833E+01 + H21 y 0.2264201E-05 + H21 z -0.6848614E+00 + H22 x 0.6983529E+00 + H22 y 0.1446625E+01 + H22 z -0.1033194E+01 + H23 x 0.6983519E+00 + H23 y -0.1446621E+01 + H23 z -0.1033201E+01 + + + ********************************************************* + * * + * Total Nuclear contribution * + * * + ********************************************************* + + Irreducible representation: a + + C1 x 0.5209621E+00 + C1 y -0.9077131E-05 + C1 z 0.3710120E+01 + C2 x -0.5209621E+00 + C2 y 0.9570122E-05 + C2 z -0.3710121E+01 + H11 x 0.1782833E+01 + H11 y -0.2739706E-05 + H11 z 0.6848617E+00 + H12 x -0.6983518E+00 + H12 y 0.1446621E+01 + H12 z 0.1033201E+01 + H13 x -0.6983532E+00 + H13 y -0.1446626E+01 + H13 z 0.1033194E+01 + H21 x -0.1782833E+01 + H21 y 0.2264201E-05 + H21 z -0.6848614E+00 + H22 x 0.6983529E+00 + H22 y 0.1446625E+01 + H22 z -0.1033194E+01 + H23 x 0.6983519E+00 + H23 y -0.1446621E+01 + H23 z -0.1033201E+01 + + + ************************************************************************************************************** + * * + * The Renormalization Contribution * + * * + ************************************************************************************************************** + + Irreducible representation: a + + C1 x -0.2171843E-02 + C1 y 0.1974948E-07 + C1 z -0.1556323E-01 + C2 x 0.2171864E-02 + C2 y -0.4223131E-07 + C2 z 0.1556325E-01 + H11 x -0.2101720E-01 + H11 y 0.3841771E-07 + H11 z -0.7243412E-02 + H12 x 0.8396982E-02 + H12 y -0.1714491E-01 + H12 z -0.1136363E-01 + H13 x 0.8396992E-02 + H13 y 0.1714497E-01 + H13 z -0.1136355E-01 + H21 x 0.2101725E-01 + H21 y -0.2392289E-07 + H21 z 0.7243393E-02 + H22 x -0.8397027E-02 + H22 y -0.1714503E-01 + H22 z 0.1136356E-01 + H23 x -0.8397013E-02 + H23 y 0.1714498E-01 + H23 z 0.1136362E-01 + + + ************************************************************************************************************** + * * + * The Kinetic Energy Contribution * + * * + ************************************************************************************************************** + + Irreducible representation: a + + C1 x -0.9087638E-02 + C1 y 0.2449453E-06 + C1 z -0.6512161E-01 + C2 x 0.9087627E-02 + C2 y -0.1029591E-06 + C2 z 0.6512121E-01 + H11 x 0.4200946E+00 + H11 y -0.5298367E-06 + H11 z 0.1055788E+00 + H12 x -0.1760866E+00 + H12 y 0.3476100E+00 + H12 z 0.1892704E+00 + H13 x -0.1760869E+00 + H13 y -0.3476108E+00 + H13 z 0.1892686E+00 + H21 x -0.4200945E+00 + H21 y 0.3923109E-06 + H21 z -0.1055786E+00 + H22 x 0.1760868E+00 + H22 y 0.3476107E+00 + H22 z -0.1892685E+00 + H23 x 0.1760866E+00 + H23 y -0.3476100E+00 + H23 z -0.1892702E+00 + + + ************************************************************************************************************** + * * + * The Nuclear Attraction Contribution * + * * + ************************************************************************************************************** + + Irreducible representation: a + + C1 x -0.8865191E+00 + C1 y 0.1490620E-04 + C1 z -0.6312129E+01 + C2 x 0.8865193E+00 + C2 y -0.1667659E-04 + C2 z 0.6312133E+01 + H11 x -0.4723609E+01 + H11 y 0.7180690E-05 + H11 z -0.1668728E+01 + H12 x 0.1880393E+01 + H12 y -0.3850456E+01 + H12 z -0.2595775E+01 + H13 x 0.1880396E+01 + H13 y 0.3850467E+01 + H13 z -0.2595756E+01 + H21 x 0.4723608E+01 + H21 y -0.5611381E-05 + H21 z 0.1668727E+01 + H22 x -0.1880396E+01 + H22 y -0.3850467E+01 + H22 z 0.2595755E+01 + H23 x -0.1880393E+01 + H23 y 0.3850456E+01 + H23 z 0.2595773E+01 + + Rotational correction to the DFT gradient is turned off due to close-to-degener + acy problems! + + ************************************************************************************************************** + * * + * The DFT(B3LYP) contribution * + * * + ************************************************************************************************************** + + Irreducible representation: a + + C1 x 0.8974979E-02 + C1 y -0.2027855E-06 + C1 z 0.6397643E-01 + C2 x -0.8974968E-02 + C2 y 0.1324077E-06 + C2 z -0.6397627E-01 + H11 x -0.1712327E+00 + H11 y 0.2229647E-06 + H11 z -0.4293214E-01 + H12 x 0.7179255E-01 + H12 y -0.1416976E+00 + H12 z -0.7704444E-01 + H13 x 0.7179266E-01 + H13 y 0.1416980E+00 + H13 z -0.7704372E-01 + H21 x 0.1712327E+00 + H21 y -0.1590248E-06 + H21 z 0.4293209E-01 + H22 x -0.7179266E-01 + H22 y -0.1416980E+00 + H22 z 0.7704371E-01 + H23 x -0.7179256E-01 + H23 y 0.1416976E+00 + H23 z 0.7704436E-01 + + + DFT contribution computed for a fixed grid. + + Conventional ERI gradients! + + Wavefunction type: KS-DFT + Functional type: B3LYP + + A total of 152872328. entities were prescreened and 113681064. were kept. + + ******************************************************** + * * + * Two-electron contribution * + * * + ******************************************************** + + Irreducible representation: a + + C1 x 0.3637518E+00 + C1 y -0.5875813E-05 + C1 z 0.2589213E+01 + C2 x -0.3637520E+00 + C2 y 0.7028643E-05 + C2 z -0.2589216E+01 + H11 x 0.2669678E+01 + H11 y -0.4082374E-05 + H11 z 0.9140527E+00 + H12 x -0.1068769E+01 + H12 y 0.2179740E+01 + H12 z 0.1438819E+01 + H13 x -0.1068770E+01 + H13 y -0.2179746E+01 + H13 z 0.1438808E+01 + H21 x -0.2669678E+01 + H21 y 0.3090350E-05 + H21 z -0.9140517E+00 + H22 x 0.1068770E+01 + H22 y 0.2179746E+01 + H22 z -0.1438808E+01 + H23 x 0.1068769E+01 + H23 y -0.2179740E+01 + H23 z -0.1438818E+01 + + + ************************************************** + * * + * Molecular gradients * + * * + ************************************************** + + Irreducible representation: a + + C1 x 0.2540804E-03 + C1 y -0.2433038E-07 + C1 z 0.1622138E-02 + C2 x -0.2540698E-03 + C2 y -0.6147713E-08 + C2 z -0.1622192E-02 + H11 x -0.1218507E-02 + H11 y 0.1332035E-07 + H11 z 0.7628948E-04 + H12 x 0.5812091E-03 + H12 y -0.1037326E-02 + H12 z -0.1649266E-03 + H13 x 0.5812036E-03 + H13 y 0.1037340E-02 + H13 z -0.1649268E-03 + H21 x 0.1218591E-02 + H21 y 0.3790581E-09 + H21 z -0.7629126E-04 + H22 x -0.5812515E-03 + H22 y -0.1037418E-02 + H22 z 0.1649580E-03 + H23 x -0.5812560E-03 + H23 y 0.1037422E-02 + H23 z 0.1649510E-03 + +--- Stop Module: alaska at Fri Oct 7 15:09:21 2016 /rc=0 --- +--- Module alaska spent 57 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 15:09:21 2016 /rc=0 --- +--- Module auto spent 4 minutes and 15 seconds diff --git a/test/examples/test916.input.out b/test/examples/test916.input.out new file mode 100644 index 0000000000000000000000000000000000000000..012073580693577737c158bfac4eb738f74575c2 --- /dev/null +++ b/test/examples/test916.input.out @@ -0,0 +1,1427 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test916 + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test916.8856 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 16:03:11 2016 + +++ --------- Input file --------- + + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD + Pkthre + 1.0D-11 + Basis set + C.ANO-S...3s2p1d. + C1 0.00000 0.00000 -1.98155 Angstrom + C2 0.00000 0.00000 -0.73585 Angstrom + C3 0.00000 0.00000 0.62085 Angstrom + C4 0.00000 0.00000 1.91075 Angstrom + C5 0.00000 0.00000 3.24785 Angstrom + End of basis + Basis set + H.ANO-S...2s1p. + H 0.00000 0.00000 -3.06205 Angstrom + End of basis + NoGuess + >> COPY $MOLCAS/Test/input/test916.RasOrb INPORB + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL + &RASSCF + Title + C5H (A linear molecule) + Lumorb + Nactel + 9 0 0 + Spin + 2 + Inactive + 11 + Ras2 + 10 + SDAV + 500 + CIRoots + 4 4 1 + Tight + 1.0D-8 1.0D-5 + &RASSI + Nr of JobIph files + 1 4 + 1 2 3 4 + +-- ---------------------------------- + +--- Start Module: seward at Fri Oct 7 16:03:11 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 16:03:11 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Integrals are discarded if absolute value <: 0.10E-11 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + + Character Table for C1 + + E + a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I + + Basis set label:C.ANO-S...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 6.000000 au + Associated Actual Charge 6.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 10 3 X + p 6 2 X + d 3 1 X + Basis set label:H.ANO-S...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 7 2 X + p 3 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 C1 0.000000 0.000000 -3.744587 0.000000 0.000000 -1.981550 + 2 C2 0.000000 0.000000 -1.390555 0.000000 0.000000 -0.735850 + 3 C3 0.000000 0.000000 1.173236 0.000000 0.000000 0.620850 + 4 C4 0.000000 0.000000 3.610794 0.000000 0.000000 1.910750 + 5 C5 0.000000 0.000000 6.137547 0.000000 0.000000 3.247850 + 6 H 0.000000 0.000000 -5.786436 0.000000 0.000000 -3.062050 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 C1 2 C2 3 C3 4 C4 5 C5 6 H + 1 C1 0.000000 + 2 C2 2.354032 0.000000 + 3 C3 4.917823 2.563791 0.000000 + 4 C4 7.355381 5.001349 2.437558 0.000000 + 5 C5 9.882134 7.528102 4.964311 2.526753 0.000000 + 6 H 2.041849 4.395881 6.959672 9.397230 11.923983 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 C1 2 C2 3 C3 4 C4 5 C5 6 H + 1 C1 0.000000 + 2 C2 1.245700 0.000000 + 3 C3 2.602400 1.356700 0.000000 + 4 C4 3.892300 2.646600 1.289900 0.000000 + 5 C5 5.229400 3.983700 2.627000 1.337100 0.000000 + 6 H 1.080500 2.326200 3.682900 4.972800 6.309900 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 C2 1 C1 6 H 180.00 + 1 C1 2 C2 3 C3 180.00 + 2 C2 3 C3 4 C4 180.00 + 3 C3 4 C4 5 C5 180.00 + + + Nuclear Potential Energy 99.74776946 au + + + Basis set specifications : + Symmetry species a + Basis functions 75 + +--- Stop Module: seward at Fri Oct 7 16:03:16 2016 /rc=0 --- +--- Start Module: rasscf at Fri Oct 7 16:03:17 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 16:03:17 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:03:12 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 C1 0.00000 0.00000 -1.98155 + 2 C2 0.00000 0.00000 -0.73585 + 3 C3 0.00000 0.00000 0.62085 + 4 C4 0.00000 0.00000 1.91075 + 5 C5 0.00000 0.00000 3.24785 + 6 H 0.00000 0.00000 -3.06205 + -------------------------------------------- + Nuclear repulsion energy = 99.747769 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 22 + Number of electrons in active shells 9 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 11 + Number of active orbitals 10 + Number of secondary orbitals 54 + Spin quantum number 0.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 11 + Active orbitals 10 + RAS1 orbitals 0 + RAS2 orbitals 10 + RAS3 orbitals 0 + Secondary orbitals 54 + Deleted orbitals 0 + Number of basis functions 75 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 27720 + Number of determinants 52920 + Number of root(s) required 4 + Root chosen for geometry opt. 4 + CI roots used 1 2 3 4 + weights 0.250 0.250 0.250 0.250 + highest root included in the CI 4 + max. size of the explicit Hamiltonian 500 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 200 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-07 + Threshold for max MO rotation 0.100E+00 + Threshold for max BLB element 0.100E-03 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: RASSCF average (pseudo-natural) orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + 1 1 3 0 -189.77021985 0.00E+00 0.12E-04 16 42 1 -0.49E-05 0.20 0.00 SX NO 5.61 + 2 2 3 0 -189.77021985 -0.12E-08 0.29E-05 12 25 1 -0.11E-05 0.20 0.00 SX NO 0.49 + 3 1 3 0 -189.77021985 -0.20E-10 0.13E-05 11 34 1 -0.58E-06 0.20 0.00 SX NO 0.37 + 4 6 3 0 -189.77021985 -0.30E-08 -0.11E-04 19 35 1 -0.15E-05 0.20 0.00 SX NO 1.40 + Convergence after 4 iterations + 5 1 3 0 -189.77021985 -0.73E-10 -0.11E-04 7 31 1 -0.11E-05 0.20 0.00 SX NO 0.54 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -189.823807 + conf/sym 1111111111 Coeff Weight + 6 22220u0000 0.89539 0.80172 + 7 222200u000 -0.08715 0.00760 + 12 222ud0u000 0.09559 0.00914 + 29 u222d000u0 0.05122 0.00262 + 31 22202u0000 -0.13510 0.01825 + 76 02222u0000 -0.05574 0.00311 + 157 22u20du000 -0.12103 0.01465 + 165 22u20d00u0 -0.06635 0.00440 + 190 2u220d00u0 0.07133 0.00509 + 256 22udu20000 0.08542 0.00730 + 312 u22duu0d00 0.05583 0.00312 + 326 u22duu000d 0.05085 0.00259 + 481 22uud20000 0.08977 0.00806 + 1137 22200u0200 0.05226 0.00273 + 1176 22ud0uud00 -0.05062 0.00256 + 1292 22020u2000 0.06960 0.00484 + 1345 2ud20uu0d0 -0.05543 0.00307 + 1412 20220u2000 0.05614 0.00315 + 1497 02220u0200 0.05431 0.00295 + + printout of CI-coefficients larger than 0.05 for root 2 + energy= -189.823807 + conf/sym 1111111111 Coeff Weight + 1 2222u00000 -0.89539 0.80172 + 8 2222000u00 0.08715 0.00760 + 13 222ud00u00 -0.12103 0.01465 + 15 222ud0000u 0.06635 0.00440 + 30 u222d0000u 0.07133 0.00509 + 36 22ud2u0000 0.08542 0.00730 + 101 22uu2d0000 -0.08977 0.00806 + 160 22u20d0u00 0.09559 0.00914 + 197 2u220d000u 0.05122 0.00262 + 239 2220u00200 -0.06960 0.00484 + 328 u22du00u0d 0.05543 0.00307 + 331 2202u20000 -0.13510 0.01825 + 334 2202u02000 -0.05226 0.00273 + 358 2ud2uud000 -0.05583 0.00312 + 368 2ud2uu00d0 0.05085 0.00259 + 406 2022u20000 -0.05574 0.00311 + 409 2022u02000 -0.05431 0.00295 + 464 0222u00200 -0.05614 0.00315 + + printout of CI-coefficients larger than 0.05 for root 3 + energy= -189.716633 + conf/sym 1111111111 Coeff Weight + 3 22u2200000 -0.11700 0.01369 + 7 222200u000 -0.16884 0.02851 + 9 22220000u0 -0.05719 0.00327 + 11 222udu0000 0.23181 0.05373 + 32 222020u000 0.05843 0.00341 + 81 222uud0000 -0.65689 0.43150 + 136 222u00du00 0.05841 0.00341 + 156 22u2020000 0.52346 0.27401 + 159 22u2002000 -0.06325 0.00400 + 182 2u220du000 0.07332 0.00538 + 183 2u220ud000 0.07205 0.00519 + 210 u2220d0u00 0.09115 0.00831 + 222 u2220d000u 0.05506 0.00303 + 483 22uudud000 0.08645 0.00747 + 631 22u0220000 -0.05218 0.00272 + 3682 220uud2000 -0.05131 0.00263 + + printout of CI-coefficients larger than 0.05 for root 4 + energy= -189.716633 + conf/sym 1111111111 Coeff Weight + 2 222u200000 0.52346 0.27401 + 8 2222000u00 0.16884 0.02851 + 10 222200000u -0.05719 0.00327 + 16 22u2du0000 -0.68479 0.46893 + 22 2u22d0u000 -0.09115 0.00831 + 24 2u22d000u0 0.05506 0.00303 + 28 u222d00u00 -0.07332 0.00538 + 86 22u2ud0000 -0.12770 0.01631 + 98 u222u00d00 -0.07205 0.00519 + 131 222u020000 -0.11700 0.01369 + 139 222u000200 -0.06325 0.00400 + 163 22u200ud00 0.06247 0.00390 + 487 22uudu0d00 -0.06456 0.00417 + 706 220u220000 0.05218 0.00272 + 1293 2202020u00 -0.05843 0.00341 + 1537 22u0du0200 0.05142 0.00264 + 3132 22uuud0d00 0.06887 0.00474 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.931651 1.945149 1.902250 1.868743 0.126495 1.007547 0.094174 0.052779 0.049079 0.022131 + + + Natural orbitals and occupation numbers for root 2 + sym 1: 1.945149 1.931651 1.868743 1.902250 1.007547 0.126495 0.052779 0.094174 0.022131 0.049079 + + + Natural orbitals and occupation numbers for root 3 + sym 1: 1.914254 1.929292 1.601438 1.364994 0.654423 1.238679 0.141016 0.071488 0.055560 0.028857 + + + Natural orbitals and occupation numbers for root 4 + sym 1: 1.929292 1.914253 1.364991 1.601441 1.238679 0.654425 0.071489 0.141015 0.028857 0.055560 + + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 22 + Number of electrons in active shells 9 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 11 + Number of active orbitals 10 + Number of secondary orbitals 54 + Spin quantum number 0.5 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 + a + Frozen orbitals 0 + Inactive orbitals 11 + Active orbitals 10 + RAS1 orbitals 0 + RAS2 orbitals 10 + RAS3 orbitals 0 + Secondary orbitals 54 + Deleted orbitals 0 + Number of basis functions 75 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 27720 + Number of determinants 52920 + Number of root(s) required 4 + CI roots used 1 2 3 4 + weights 0.250 0.250 0.250 0.250 + highest root included in the CI 4 + Root passed to geometry opt. 4 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -189.77021985 + RASSCF energy for state 4 -189.71663296 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients 0.178E-04 + Max non-diagonal density matrix element -0.112E-04 + Maximum BLB matrix element -0.106E-05 + (orbital pair 7, 31 in symmetry 1) + Norm of electronic gradient 0.473E-01 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -189.82380675 + RASSCF root number 2 Total energy = -189.82380674 + RASSCF root number 3 Total energy = -189.71663296 + RASSCF root number 4 Total energy = -189.71663296 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a + + + Orbital 1 2 3 4 5 6 7 8 9 10 + Energy -11.3194 -11.3065 -11.2963 -11.2931 -11.2805 -1.1218 -1.0582 -0.9443 -0.8349 -0.7360 + Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 + + 1 C1 1s -0.0030 -0.1346 0.9909 0.0008 -0.0001 -0.0307 0.0447 -0.0268 0.0112 -0.0159 + 2 C1 2s -0.0012 -0.0012 0.0019 0.0005 -0.0006 0.2329 -0.3533 0.3148 -0.3238 0.1056 + 3 C1 3s -0.0005 -0.0007 -0.0013 0.0000 -0.0003 -0.0123 0.0230 -0.0090 -0.0066 -0.0447 + 4 C1 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 C1 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 C1 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 C1 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 C1 2pz 0.0000 -0.0012 -0.0004 0.0000 0.0004 0.1057 -0.1031 0.0019 0.1063 -0.4456 + 9 C1 3pz 0.0002 -0.0011 -0.0006 -0.0001 0.0004 -0.0229 0.0610 -0.0607 0.0094 0.1795 + 10 C1 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 C1 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 12 C1 3d0 -0.0001 -0.0004 0.0015 0.0001 0.0001 0.0199 -0.0317 0.0226 -0.0143 0.0079 + 13 C1 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 14 C1 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 C2 1s -0.0517 -0.9891 -0.1355 -0.0029 -0.0001 -0.0564 0.0463 0.0048 -0.0089 0.0226 + 16 C2 2s 0.0000 -0.0003 -0.0005 -0.0015 -0.0002 0.3508 -0.3149 -0.0273 0.3037 -0.0677 + 17 C2 3s -0.0003 0.0023 0.0008 -0.0007 0.0001 -0.0425 0.0318 0.0114 0.0120 0.0294 + 18 C2 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 19 C2 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 20 C2 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 21 C2 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 22 C2 2pz -0.0011 -0.0005 -0.0012 -0.0003 -0.0011 0.0261 0.1471 -0.2525 0.1925 0.2150 + 23 C2 3pz -0.0013 0.0000 -0.0012 -0.0002 -0.0010 0.0112 -0.0395 0.1069 -0.1383 -0.1912 + 24 C2 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 25 C2 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 26 C2 3d0 0.0002 -0.0015 -0.0001 -0.0003 -0.0002 0.0414 -0.0288 -0.0094 0.0172 -0.0037 + 27 C2 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 28 C2 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 29 C3 1s -0.9974 0.0522 0.0044 0.0396 0.0027 -0.0551 -0.0170 0.0312 0.0053 0.0027 + 30 C3 2s 0.0008 0.0009 0.0012 0.0015 0.0040 0.4066 0.1436 -0.3956 -0.0297 0.1379 + 31 C3 3s 0.0028 -0.0002 0.0007 0.0000 0.0015 -0.0367 -0.0112 0.0133 0.0006 0.0150 + 32 C3 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 33 C3 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 34 C3 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 35 C3 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 36 C3 2pz 0.0003 0.0006 -0.0003 -0.0006 0.0022 -0.0032 0.2056 0.0636 -0.3170 -0.1150 + 37 C3 3pz 0.0001 0.0010 -0.0002 -0.0011 0.0017 -0.0149 -0.0338 -0.0288 0.2385 0.1335 + 38 C3 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 39 C3 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 40 C3 3d0 -0.0013 0.0005 0.0003 0.0005 0.0006 0.0453 0.0101 -0.0265 0.0008 0.0015 + 41 C3 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 42 C3 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 C4 1s -0.0386 0.0042 0.0011 -0.9969 -0.0667 -0.0452 -0.0540 -0.0155 0.0021 -0.0047 + 44 C4 2s -0.0015 -0.0012 -0.0003 -0.0009 -0.0082 0.3066 0.3574 0.2003 -0.1966 -0.1262 + 45 C4 3s -0.0011 -0.0005 0.0001 0.0021 -0.0034 -0.0301 -0.0496 -0.0110 -0.0293 -0.0246 + 46 C4 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 47 C4 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 48 C4 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 49 C4 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 50 C4 2pz 0.0011 -0.0001 0.0000 0.0012 -0.0013 -0.0711 0.0143 0.2553 0.2768 0.0615 + 51 C4 3pz 0.0012 -0.0003 -0.0001 -0.0002 -0.0008 0.0221 0.0172 -0.1216 -0.1894 -0.0600 + 52 C4 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 53 C4 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 54 C4 3d0 -0.0002 -0.0002 0.0000 -0.0015 -0.0015 0.0333 0.0375 0.0121 -0.0107 -0.0026 + 55 C4 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 56 C4 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 57 C5 1s -0.0007 0.0003 0.0001 -0.0648 0.9987 -0.0143 -0.0256 -0.0300 -0.0096 0.0018 + 58 C5 2s -0.0002 0.0004 0.0002 -0.0008 0.0055 0.1252 0.2129 0.4011 0.3447 0.0938 + 59 C5 3s -0.0002 0.0001 0.0002 -0.0007 0.0015 -0.0050 -0.0188 -0.0102 0.0050 0.0084 + 60 C5 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 61 C5 3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 62 C5 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 63 C5 3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 64 C5 2pz -0.0002 -0.0002 -0.0001 0.0009 -0.0039 -0.0739 -0.1159 -0.1440 -0.0738 -0.0112 + 65 C5 3pz -0.0002 0.0000 -0.0001 0.0006 0.0004 0.0126 0.0283 0.0631 0.0505 0.0075 + 66 C5 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 67 C5 3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 68 C5 3d0 0.0000 0.0000 0.0000 -0.0002 0.0014 0.0157 0.0248 0.0293 0.0119 0.0007 + 69 C5 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 70 C5 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 71 H 1s 0.0002 -0.0004 -0.0016 -0.0003 0.0004 0.0441 -0.0453 0.0517 -0.1424 0.4584 + 72 H 2s -0.0001 -0.0005 -0.0006 -0.0002 0.0002 -0.0031 0.0300 -0.0411 0.0407 -0.0414 + 73 H 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 74 H 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 75 H 2pz 0.0000 0.0001 -0.0005 -0.0001 0.0000 0.0095 -0.0133 0.0128 -0.0183 0.0357 + + + Orbital 11 12 13 14 15 16 17 18 19 20 + Energy -0.4535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9294 1.9294 1.6832 1.6832 0.7520 0.7520 0.0920 0.0920 0.0433 + + 1 C1 1s -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2 C1 2s -0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 C1 3s -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 4 C1 2px 0.0000 -0.3955 0.0009 -0.0009 -0.3876 0.4321 0.0010 0.0015 0.6504 -0.0009 + 5 C1 3px 0.0000 0.0378 -0.0001 0.0001 0.0297 -0.0044 0.0000 -0.0002 -0.0839 0.0001 + 6 C1 2py 0.0000 -0.0009 -0.3955 0.3876 -0.0009 0.0010 -0.4321 -0.6504 0.0015 0.3814 + 7 C1 3py 0.0000 0.0001 0.0378 -0.0297 0.0001 0.0000 0.0044 0.0839 -0.0002 -0.0365 + 8 C1 2pz -0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 C1 3pz -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 C1 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 11 C1 3d1- 0.0000 -0.0001 -0.0318 0.0175 0.0000 0.0000 0.0011 0.0138 0.0000 -0.0158 + 12 C1 3d0 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 13 C1 3d1+ 0.0000 -0.0318 0.0001 0.0000 -0.0175 -0.0011 0.0000 0.0000 -0.0138 0.0000 + 14 C1 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 15 C2 1s 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 16 C2 2s 0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 17 C2 3s 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 18 C2 2px 0.0000 -0.4894 0.0011 -0.0006 -0.2786 -0.0398 -0.0001 -0.0016 -0.6826 0.0014 + 19 C2 3px 0.0000 0.0828 -0.0002 0.0001 0.0276 0.0212 0.0000 0.0001 0.0580 -0.0001 + 20 C2 2py 0.0000 -0.0011 -0.4894 0.2786 -0.0006 -0.0001 0.0398 0.6826 -0.0016 -0.6135 + 21 C2 3py 0.0000 0.0002 0.0828 -0.0276 0.0001 0.0000 -0.0212 -0.0580 0.0001 0.0340 + 22 C2 2pz 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 23 C2 3pz -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 24 C2 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 25 C2 3d1- 0.0000 0.0000 0.0000 -0.0385 0.0001 -0.0001 0.0576 0.0413 -0.0001 0.0142 + 26 C2 3d0 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 27 C2 3d1+ 0.0000 0.0000 0.0000 0.0001 0.0385 -0.0576 -0.0001 -0.0001 -0.0413 0.0000 + 28 C2 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 29 C3 1s -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 30 C3 2s -0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 31 C3 3s -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 32 C3 2px 0.0000 -0.3960 0.0009 0.0007 0.2963 -0.6263 -0.0014 0.0003 0.1165 -0.0017 + 33 C3 3px 0.0000 0.0520 -0.0001 -0.0001 -0.0323 -0.0246 -0.0001 0.0001 0.0271 0.0002 + 34 C3 2py 0.0000 -0.0009 -0.3960 -0.2963 0.0007 -0.0014 0.6263 -0.1165 0.0003 0.7573 + 35 C3 3py 0.0000 0.0001 0.0520 0.0323 -0.0001 -0.0001 0.0246 -0.0271 0.0001 -0.0733 + 36 C3 2pz -0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 37 C3 3pz 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 38 C3 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 39 C3 3d1- 0.0000 0.0000 0.0137 -0.0482 0.0001 0.0000 -0.0117 -0.0663 0.0002 -0.0126 + 40 C3 3d0 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 41 C3 3d1+ 0.0000 0.0137 0.0000 0.0001 0.0482 0.0117 0.0000 0.0002 0.0663 0.0000 + 42 C3 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 43 C4 1s -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 44 C4 2s 0.2790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 45 C4 3s 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 46 C4 2px 0.0000 -0.2281 0.0005 0.0012 0.5231 0.2165 0.0005 0.0009 0.4161 0.0018 + 47 C4 3px 0.0000 0.0465 -0.0001 -0.0001 -0.0639 0.0256 0.0001 -0.0002 -0.0688 -0.0002 + 48 C4 2py 0.0000 -0.0005 -0.2281 -0.5231 0.0012 0.0005 -0.2165 -0.4161 0.0009 -0.7878 + 49 C4 3py 0.0000 0.0001 0.0465 0.0639 -0.0001 0.0001 -0.0256 0.0688 -0.0002 0.0799 + 50 C4 2pz 0.2149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 51 C4 3pz -0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 52 C4 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 53 C4 3d1- 0.0000 0.0000 0.0195 0.0011 0.0000 0.0002 -0.0728 0.0537 -0.0001 0.0075 + 54 C4 3d0 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 55 C4 3d1+ 0.0000 0.0195 0.0000 0.0000 -0.0011 0.0728 0.0002 -0.0001 -0.0537 0.0000 + 56 C4 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 57 C5 1s -0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 58 C5 2s -0.7570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 59 C5 3s -0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 60 C5 2px 0.0000 -0.0892 0.0002 0.0007 0.3091 0.5882 0.0013 -0.0012 -0.5367 -0.0012 + 61 C5 3px 0.0000 0.0072 0.0000 -0.0001 -0.0321 -0.0239 -0.0001 0.0001 0.0392 0.0000 + 62 C5 2py 0.0000 -0.0002 -0.0892 -0.3091 0.0007 0.0013 -0.5882 0.5367 -0.0012 0.5465 + 63 C5 3py 0.0000 0.0000 0.0072 0.0321 -0.0001 -0.0001 0.0239 -0.0392 0.0001 -0.0217 + 64 C5 2pz -0.5898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 65 C5 3pz 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 66 C5 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 67 C5 3d1- 0.0000 0.0000 0.0156 0.0392 -0.0001 -0.0001 0.0380 -0.0217 0.0000 -0.0114 + 68 C5 3d0 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 69 C5 3d1+ 0.0000 0.0156 0.0000 -0.0001 -0.0392 -0.0380 -0.0001 0.0000 0.0217 0.0000 + 70 C5 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 71 H 1s -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 72 H 2s -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 73 H 2px 0.0000 -0.0155 0.0000 0.0000 -0.0151 0.0155 0.0000 0.0000 0.0127 0.0000 + 74 H 2py 0.0000 0.0000 -0.0155 0.0151 0.0000 0.0000 -0.0155 -0.0127 0.0000 0.0039 + 75 H 2pz -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + + Orbital 21 22 + Energy 0.0000 0.1384 + Occ. No. 0.0433 0.0000 + + 1 C1 1s 0.0000 0.2471 + 2 C1 2s 0.0000 1.6902 + 3 C1 3s 0.0000 0.6324 + 4 C1 2px 0.3814 0.0000 + 5 C1 3px -0.0365 0.0000 + 6 C1 2py 0.0009 0.0000 + 7 C1 3py -0.0001 0.0000 + 8 C1 2pz 0.0000 0.1435 + 9 C1 3pz 0.0000 0.3819 + 10 C1 3d2- 0.0000 0.0000 + 11 C1 3d1- 0.0000 0.0000 + 12 C1 3d0 0.0000 0.0513 + 13 C1 3d1+ -0.0158 0.0000 + 14 C1 3d2+ 0.0000 0.0000 + 15 C2 1s 0.0000 -0.0161 + 16 C2 2s 0.0000 -0.1014 + 17 C2 3s 0.0000 -0.0215 + 18 C2 2px -0.6135 0.0000 + 19 C2 3px 0.0340 0.0000 + 20 C2 2py -0.0014 0.0000 + 21 C2 3py 0.0001 0.0000 + 22 C2 2pz 0.0000 0.9032 + 23 C2 3pz 0.0000 0.8198 + 24 C2 3d2- 0.0000 0.0000 + 25 C2 3d1- 0.0000 0.0000 + 26 C2 3d0 0.0000 0.0124 + 27 C2 3d1+ 0.0142 0.0000 + 28 C2 3d2+ 0.0000 0.0000 + 29 C3 1s 0.0000 -0.0249 + 30 C3 2s 0.0000 -0.1512 + 31 C3 3s 0.0000 -0.1008 + 32 C3 2px 0.7573 0.0000 + 33 C3 3px -0.0733 0.0000 + 34 C3 2py 0.0017 0.0000 + 35 C3 3py -0.0002 0.0000 + 36 C3 2pz 0.0000 0.6334 + 37 C3 3pz 0.0000 0.6854 + 38 C3 3d2- 0.0000 0.0000 + 39 C3 3d1- 0.0000 0.0000 + 40 C3 3d0 0.0000 -0.0089 + 41 C3 3d1+ -0.0126 0.0000 + 42 C3 3d2+ 0.0000 0.0000 + 43 C4 1s 0.0000 -0.0638 + 44 C4 2s 0.0000 -0.4089 + 45 C4 3s 0.0000 -0.1960 + 46 C4 2px -0.7878 0.0000 + 47 C4 3px 0.0799 0.0000 + 48 C4 2py -0.0018 0.0000 + 49 C4 3py 0.0002 0.0000 + 50 C4 2pz 0.0000 0.5444 + 51 C4 3pz 0.0000 0.4923 + 52 C4 3d2- 0.0000 0.0000 + 53 C4 3d1- 0.0000 0.0000 + 54 C4 3d0 0.0000 -0.0146 + 55 C4 3d1+ 0.0075 0.0000 + 56 C4 3d2+ 0.0000 0.0000 + 57 C5 1s 0.0000 -0.0935 + 58 C5 2s 0.0000 -0.6728 + 59 C5 3s 0.0000 -0.2898 + 60 C5 2px 0.5465 0.0000 + 61 C5 3px -0.0217 0.0000 + 62 C5 2py 0.0012 0.0000 + 63 C5 3py 0.0000 0.0000 + 64 C5 2pz 0.0000 0.1159 + 65 C5 3pz 0.0000 0.1393 + 66 C5 3d2- 0.0000 0.0000 + 67 C5 3d1- 0.0000 0.0000 + 68 C5 3d0 0.0000 -0.0120 + 69 C5 3d1+ -0.0114 0.0000 + 70 C5 3d2+ 0.0000 0.0000 + 71 H 1s 0.0000 -0.4963 + 72 H 2s 0.0000 -0.4539 + 73 H 2px 0.0039 0.0000 + 74 H 2py 0.0000 0.0000 + 75 H 2pz 0.0000 -0.0045 + + Von Neumann Entropy (Root 1) = 1.54708 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 2.0002 1.9997 1.9994 2.0001 2.0019 0.8168 + 2s 1.1534 1.0127 1.0967 1.0584 1.7828 -0.0004 + 2px 0.8758 0.9692 0.7966 0.9322 0.3381 0.0122 + 2pz 0.9026 0.7553 0.7503 0.7464 1.1126 0.0321 + 2py 1.0144 0.9496 1.0848 0.9528 0.8385 0.0146 + 3s -0.0168 -0.0024 -0.0091 -0.0250 0.0033 0.0000 + 3px -0.0062 -0.0147 -0.0167 -0.0141 -0.0084 0.0000 + 3pz 0.0947 0.1923 0.1910 0.1767 0.0438 0.0000 + 3py -0.0059 -0.0153 -0.0230 -0.0124 -0.0062 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0221 0.0330 0.0467 0.0112 0.0248 0.0000 + 3d0 0.0208 0.0260 0.0273 0.0257 0.0309 0.0000 + 3d1- 0.0218 0.0541 0.0465 0.0559 0.0279 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.0770 5.9594 5.9905 5.9078 6.1900 0.8753 + + N-E -0.0770 0.0406 0.0095 0.0922 -0.1900 0.1247 + + Total electronic charge= 31.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -4.9190 Total= 4.9190 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.5517 + XX= -28.5030 XY= 0.0045 XZ= 0.0000 YY= -30.4654 + YZ= 0.0000 ZZ= -29.9768 + In traceless form (Debye*Ang) + XX= 1.7181 XY= 0.0067 XZ= 0.0000 YY= -1.2254 + YZ= 0.0000 ZZ= -0.4926 + + Mulliken spin population Analysis for root number: 1 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0278 -0.0219 0.0288 -0.0301 0.0007 0.0004 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.2174 -0.0808 0.3792 -0.0837 0.4976 0.0035 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0002 -0.0006 0.0004 -0.0006 0.0000 0.0000 + 3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3py 0.0008 -0.0024 -0.0050 -0.0007 0.0024 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ -0.0004 0.0019 -0.0016 0.0004 -0.0005 0.0000 + 3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1- -0.0015 0.0268 -0.0054 0.0455 0.0015 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.2442 -0.0772 0.3965 -0.0691 0.5017 0.0039 + + Total electronic spin= 1.000000 + + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 C3 C4 C5 H + Nuclear 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 + Electronic -6.1036 -6.0313 -5.9183 -6.0564 -6.0879 -0.8025 + + Total -0.1036 -0.0313 0.0817 -0.0564 -0.0879 0.1975 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + C4 C5 1.771 | C1 H 0.974 + C1 C2 2.767 | C2 C3 0.970 + C3 C4 2.545 | + ------------------------------------------------------------------------------------- + NBO located 12.000 core electrons. + NBO located 18.056 electrons involved in 5 bonds. + The remaining 0.944 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 2) = 1.54708 + + + Mulliken population Analysis for root number: 2 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 2.0002 1.9997 1.9994 2.0001 2.0019 0.8168 + 2s 1.1534 1.0127 1.0967 1.0584 1.7828 -0.0004 + 2px 1.0144 0.9496 1.0848 0.9528 0.8385 0.0146 + 2pz 0.9026 0.7553 0.7503 0.7464 1.1126 0.0321 + 2py 0.8758 0.9692 0.7966 0.9322 0.3381 0.0122 + 3s -0.0168 -0.0024 -0.0091 -0.0250 0.0033 0.0000 + 3px -0.0059 -0.0153 -0.0230 -0.0124 -0.0062 0.0000 + 3pz 0.0947 0.1923 0.1910 0.1767 0.0438 0.0000 + 3py -0.0062 -0.0147 -0.0167 -0.0141 -0.0084 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0218 0.0541 0.0465 0.0559 0.0279 0.0000 + 3d0 0.0208 0.0260 0.0273 0.0257 0.0309 0.0000 + 3d1- 0.0221 0.0330 0.0467 0.0112 0.0248 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.0770 5.9594 5.9905 5.9078 6.1900 0.8753 + + N-E -0.0770 0.0406 0.0095 0.0922 -0.1900 0.1247 + + Total electronic charge= 31.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 2 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -4.9190 Total= 4.9190 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.5517 + XX= -30.4654 XY= -0.0045 XZ= 0.0000 YY= -28.5030 + YZ= 0.0000 ZZ= -29.9768 + In traceless form (Debye*Ang) + XX= -1.2254 XY= -0.0067 XZ= 0.0000 YY= 1.7181 + YZ= 0.0000 ZZ= -0.4926 + + Mulliken spin population Analysis for root number: 2 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.2174 -0.0808 0.3792 -0.0837 0.4976 0.0035 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0278 -0.0219 0.0288 -0.0301 0.0007 0.0004 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0008 -0.0024 -0.0050 -0.0007 0.0024 0.0000 + 3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3py 0.0002 -0.0006 0.0004 -0.0006 0.0000 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ -0.0015 0.0268 -0.0054 0.0455 0.0015 0.0000 + 3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1- -0.0004 0.0019 -0.0016 0.0004 -0.0005 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.2442 -0.0772 0.3965 -0.0691 0.5017 0.0039 + + Total electronic spin= 1.000000 + + + LoProp population Analysis for root number: 2 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 C3 C4 C5 H + Nuclear 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 + Electronic -6.1036 -6.0313 -5.9183 -6.0564 -6.0879 -0.8025 + + Total -0.1036 -0.0313 0.0817 -0.0564 -0.0879 0.1975 + + Natural Bond Order Analysis for root number: 2 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + C4 C5 1.771 | C1 H 0.974 + C1 C2 2.767 | C2 C3 0.970 + C3 C4 2.545 | + ------------------------------------------------------------------------------------- + NBO located 12.000 core electrons. + NBO located 18.056 electrons involved in 5 bonds. + The remaining 0.944 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 3) = 2.37232 + + + Mulliken population Analysis for root number: 3 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 2.0002 1.9997 1.9994 2.0001 2.0019 0.8168 + 2s 1.1534 1.0127 1.0967 1.0584 1.7828 -0.0004 + 2px 0.8671 0.9274 0.8699 0.8146 0.4462 0.0123 + 2pz 0.9026 0.7553 0.7503 0.7464 1.1126 0.0321 + 2py 1.0231 0.9341 1.1029 0.9219 0.8136 0.0148 + 3s -0.0168 -0.0024 -0.0091 -0.0250 0.0033 0.0000 + 3px -0.0056 -0.0152 -0.0196 -0.0122 -0.0058 0.0000 + 3pz 0.0947 0.1923 0.1910 0.1767 0.0438 0.0000 + 3py -0.0046 -0.0148 -0.0237 -0.0100 -0.0048 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0212 0.0395 0.0387 0.0334 0.0220 0.0000 + 3d0 0.0208 0.0260 0.0273 0.0257 0.0309 0.0000 + 3d1- 0.0214 0.0585 0.0440 0.0637 0.0258 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.0775 5.9132 6.0678 5.7937 6.2722 0.8756 + + N-E -0.0775 0.0868 -0.0678 0.2063 -0.2722 0.1244 + + Total electronic charge= 31.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 3 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -5.5316 Total= 5.5316 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.5517 + XX= -28.5076 XY= 0.0041 XZ= 0.0000 YY= -30.3126 + YZ= 0.0000 ZZ= -32.5325 + In traceless form (Debye*Ang) + XX= 2.9149 XY= 0.0062 XZ= 0.0000 YY= 0.2075 + YZ= 0.0000 ZZ= -3.1224 + + Mulliken spin population Analysis for root number: 3 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.1872 -0.0151 0.2128 0.0581 0.2196 0.0029 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.0596 0.0527 -0.0475 0.2234 -0.0137 0.0008 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0014 -0.0002 -0.0026 -0.0010 0.0001 0.0000 + 3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3py 0.0007 0.0017 -0.0002 0.0024 -0.0013 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ -0.0002 0.0192 0.0024 0.0214 0.0034 0.0000 + 3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1- 0.0011 0.0004 0.0118 -0.0054 0.0042 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.2498 0.0586 0.1767 0.2989 0.2122 0.0037 + + Total electronic spin= 1.000000 + + + LoProp population Analysis for root number: 3 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 C3 C4 C5 H + Nuclear 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 + Electronic -6.1132 -5.9685 -6.0332 -5.8806 -6.2020 -0.8025 + + Total -0.1132 0.0315 -0.0332 0.1194 -0.2020 0.1975 + + Natural Bond Order Analysis for root number: 3 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + C4 C5 0.987 | C1 H 0.974 + C1 C2 2.644 | C2 C3 0.970 + C3 C4 0.946 | + ------------------------------------------------------------------------------------- + NBO located 12.000 core electrons. + NBO located 13.042 electrons involved in 5 bonds. + NBO located 0.916 non-bonded electrons on atom C4 + The remaining 5.042 electrons are to be considered as diffuse + + + Von Neumann Entropy (Root 4) = 2.37232 + + + Mulliken population Analysis for root number: 4 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 2.0002 1.9997 1.9994 2.0001 2.0019 0.8168 + 2s 1.1534 1.0127 1.0967 1.0584 1.7828 -0.0004 + 2px 1.0231 0.9341 1.1029 0.9219 0.8136 0.0148 + 2pz 0.9026 0.7553 0.7503 0.7464 1.1126 0.0321 + 2py 0.8671 0.9274 0.8699 0.8146 0.4462 0.0123 + 3s -0.0168 -0.0024 -0.0091 -0.0250 0.0033 0.0000 + 3px -0.0046 -0.0148 -0.0237 -0.0100 -0.0048 0.0000 + 3pz 0.0947 0.1923 0.1910 0.1767 0.0438 0.0000 + 3py -0.0056 -0.0152 -0.0196 -0.0122 -0.0058 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0214 0.0585 0.0440 0.0637 0.0258 0.0000 + 3d0 0.0208 0.0260 0.0273 0.0257 0.0309 0.0000 + 3d1- 0.0212 0.0395 0.0387 0.0334 0.0220 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 6.0775 5.9132 6.0678 5.7937 6.2722 0.8756 + + N-E -0.0775 0.0868 -0.0678 0.2063 -0.2722 0.1244 + + Total electronic charge= 31.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 4 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -5.5316 Total= 5.5316 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 0.5517 + XX= -30.3126 XY= -0.0041 XZ= 0.0000 YY= -28.5076 + YZ= 0.0000 ZZ= -32.5325 + In traceless form (Debye*Ang) + XX= 0.2075 XY= -0.0062 XZ= 0.0000 YY= 2.9149 + YZ= 0.0000 ZZ= -3.1224 + + Mulliken spin population Analysis for root number: 4 + --------------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken spin population per center and basis function type + --------------------------------------------------- + + C1 C2 C3 C4 C5 H + 1s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2px 0.0596 0.0527 -0.0475 0.2234 -0.0137 0.0008 + 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 2py 0.1872 -0.0151 0.2128 0.0581 0.2196 0.0029 + 3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3px 0.0007 0.0017 -0.0002 0.0024 -0.0013 0.0000 + 3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3py 0.0014 -0.0002 -0.0026 -0.0010 0.0001 0.0000 + 3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1+ 0.0011 0.0004 0.0118 -0.0054 0.0042 0.0000 + 3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 3d1- -0.0002 0.0192 0.0024 0.0214 0.0034 0.0000 + 3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Total 0.2498 0.0586 0.1767 0.2989 0.2122 0.0037 + + Total electronic spin= 1.000000 + + + LoProp population Analysis for root number: 4 + ----------------------------------------------- + + + LoProp Charges per center + + + C1 C2 C3 C4 C5 H + Nuclear 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 + Electronic -6.1132 -5.9685 -6.0332 -5.8806 -6.2020 -0.8025 + + Total -0.1132 0.0315 -0.0332 0.1194 -0.2020 0.1975 + + Natural Bond Order Analysis for root number: 4 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A Atom B Bond Order | Atom A Atom B Bond Order + C4 C5 0.987 | C1 H 0.974 + C1 C2 2.644 | C2 C3 0.970 + C3 C4 0.946 | + ------------------------------------------------------------------------------------- + NBO located 12.000 core electrons. + NBO located 13.042 electrons involved in 5 bonds. + NBO located 0.916 non-bonded electrons on atom C4 + The remaining 5.042 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Natural orbitals for root 2 are written to the RASORB.2 file + Natural orbitals for root 3 are written to the RASORB.3 file + Natural orbitals for root 4 are written to the RASORB.4 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + Spin density orbitals for root 2 are written to the SPDORB.2 file + Spin density orbitals for root 3 are written to the SPDORB.3 file + Spin density orbitals for root 4 are written to the SPDORB.4 file + +--- Stop Module: rasscf at Fri Oct 7 16:03:51 2016 /rc=0 --- +--- Module rasscf spent 34 seconds +--- Start Module: rassi at Fri Oct 7 16:03:53 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSI with 2000 MB of memory + at 16:03:53 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + ******************************************************************************** + * * + * General data section * + * * + ******************************************************************************** + + Specific data for JOBIPH file JOB001 + ------------------------------------- + + Header from SEWARD: + + Integrals generated by seward 4.2.0 , Fri Oct 7 16:03:12 2016 + + CASSCF title (first line only): + C5H (A linear molecule) + + STATE IRREP: 1 + SPIN MULTIPLICITY: 2 + ACTIVE ELECTRONS: 9 + MAX RAS1 HOLES: 0 + MAX RAS3 ELECTRONS: 0 + NR OF CONFIG: 27720 + + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Requested integrals are missing. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + SO-Property name, and component:ANGMOM 3 + This record cannot be found. Some of the requested + properties cannot be computed. Suggested fix: Try + recomputing one-electron integrals with keyword + 'OneOnly', and additional keywords for the + properties needed. + + The following data are common to all the states: + ------------------------------------------------ + + NR of irreps: 1 + + Total No./Irrep + Irrep 1 + a + + INACTIVE 11 11 + ACTIVE 10 10 + SECONDARY 54 54 + BASIS 75 75 + ( NOTE: Frozen counts as inactive, deleted as secondary.) + THIS IS A CASSCF WAVE FUNCTION. + THE CI EXPANSION TYPE IS:GENERAL + THE ACTIVE SPACE IS SUBDIVIDED INTO: + RAS1 0 0 + RAS2 10 10 + RAS3 0 0 + + MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR + S, UNLESS ZERO BY SYMMETRY. + (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper + ator) + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + A Hamiltonian matrix over spin-free states will be computed. + + EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED + SO coupling elements will be added. + EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED + MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR: + MLTPL 1 1 (HERMSING) MLTPL 1 2 (HERMSING) MLTPL 1 3 (HERMSING) + + Nr of states: 4 + + State: 1 2 3 4 + JobIph: 1 1 1 1 + Root nr: 1 2 3 4 + + HAMILTONIAN MATRIX FOR THE ORIGINAL STATES: + (Computed by RASSI) + + Diagonal, with energies + -189.82380675 -189.82380674 -189.71663296 -189.71663296 + + OVERLAP MATRIX FOR THE ORIGINAL STATES: + + Diagonal, with elements + 1.00000000 1.00000000 1.00000000 1.00000000 + + Total energies (spin-free): + RASSI State 1 Total energy: -189.82380675 + RASSI State 2 Total energy: -189.82380674 + RASSI State 3 Total energy: -189.71663296 + RASSI State 4 Total energy: -189.71663296 + + + + **************************************************************************************************** + * * + * Spin-free section * + * * + **************************************************************************************************** + + + + SPIN-FREE ENERGIES: + + SF State Relative EVAC(au) Rel lowest level(eV) D:o, cm**(-1) + + 1 -189.82380675 0.000000 0.000 + 2 -189.82380674 0.000000 0.002 + 3 -189.71663296 2.916347 23521.927 + 4 -189.71663296 2.916347 23521.929 + + Dipole transition strengths: + ---------------------------- + for osc. strength at least 0.10000000E-07 + + To From Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) + Total A (sec-1) + ----------------------------------------------------------------------- + -------------------- + 1 3 0.15280990E-03 0.91861675E-08 0.47447632E-11 56394.664 56394.664 + 2 4 0.15279642E-03 0.14193917E-06 0.32005505E-11 56389.687 56389.687 + ----------------------------------------------------------------------- + -------------------- + + + **************************************************************************************************** + * * + * Special properties section * + * * + **************************************************************************************************** + + +--- Stop Module: rassi at Fri Oct 7 16:04:11 2016 /rc=0 --- +--- Module rassi spent 18 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 16:04:11 2016 /rc=0 --- +--- Module auto spent 1 minute and 0 seconds diff --git a/test/examples/test917.input.out b/test/examples/test917.input.out new file mode 100644 index 0000000000000000000000000000000000000000..44ecabd9b2440a3f6daed11f4dad659715dcc5ca --- /dev/null +++ b/test/examples/test917.input.out @@ -0,0 +1,2319 @@ + License is going to expire in 1071 days on Friday Septempber 13rd, 2019 + This copy of MOLCAS is licensed to Carmen Sousa + + ^^^^^ M O L C A S + ^^^^^^^ version 7.8 patchlevel 047 + ^^^^^ ^^^^^^^ + ^^^^^^^ ^^^ ^^^ + ^^^^^^^ ^^^^ ^^^ + ^^^ ^^^ ^^^^ ^^^ + ^^^ ^^^^ ^^^ ^^^ + ^^^ ^^ ^^^^^ ^^ ^^^^ + ^^^^ ^^^^ ^ ^^^ + ^ ^^^ ^^^^ ^^^^ ^ + ^ ^^^^ ^^ ^^^^ ^ + ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ + ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ + ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ + ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^ ^^^^ + ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ + ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ + ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ + ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ + ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ + ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ + ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ + ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^^^^^^^^^ + ^^^^^^^^^^^^ + ^^^^^^ + + Copyright, all rights, reserved: + Permission is hereby granted to use + but not to reproduce or distribute any part of this + program. The use is restricted to research purposes only. + Lund University Sweden, 2010. + + For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. + + + + ------------------------------------------------------------------- + | + | Project = test917.input + | Submitted from = /home/g4rosendo/molcas + | Scratch area = /scratch/g4rosendo/test917.input.10359 + | Save outputs to = /home/g4rosendo/molcas + | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ + | + | Scratch area is empty + | + | MOLCAS_ISDEV = PRODUCTION + | MOLCAS_CPUS = 8 + | MOLCAS_COLOR = NO + | + ------------------------------------------------------------------- +--- Start Module: auto at Fri Oct 7 15:09:27 2016 + +++ --------- Input file --------- + + >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<< + >>export MOLCAS_MOLDEN=OFF + >>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT + &SEWARD + Title + water, OH + 0.972933 A, HOH + 104.32 deg, ANO-L 3s2p1d/2s1p + Symmetry + x + Basis set + H.ANO-L...2s1p. + H1 0.000000 1.451990 -1.127870 + H2 0.000000 -1.451990 -1.127870 + End of basis + Basis set + O.ANO-L...3s2p1d. + O 0.000000 0.000000 0.000000 + End of basis + >>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,E_SCF,E_RASSCF,E_CASPT2 + >>> IF ( ITER = 1 ) <<< + &SCF + >>> ENDIF <<< + &RASSCF + Title + water Cs Act orb 6,2 Act el 8, energy: -76.17598395 (CASSCF) + NACTEL + 8 0 0 + Inactive + 1 0 + Ras2 + 6 2 + ITER + 100 100 + LUMORB + Tight + 1.0D-9 1.0D-5 + Thrsh + 1.0D-10 1.0D-2 1.0D-6 + &CASPT2 + MaxIterations + 20 + &Alaska &End + &Slapaf &End + Numerical Hessian + Iterations + 0 + >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< + +-- ---------------------------------- + +--- Start Module: auto at Fri Oct 7 15:09:27 2016 +--- Start Module: seward at Fri Oct 7 15:09:28 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SEWARD with 2000 MB of memory + at 15:09:28 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + SEWARD will generate: + Multipole Moment integrals up to order 2 + Kinetic Energy integrals + Nuclear Attraction integrals (point charge) + One-Electron Hamiltonian integrals + Two-Electron Repulsion integrals + + Title: + water, OH + 0.972933 A, HOH + 104.32 deg, ANO-L 3s2p1d/2s1p + + + Integrals are discarded if absolute value <: 0.10E-12 + Integral cutoff threshold is set to <: 0.10E-11 + + + Symmetry information: + --------------------- + + + + --- Group Generators --- + Reflection in the yz-plane + + + Character Table for Cs + + E s(yz) + a' 1 1 y, z, yz, Rx + a" 1 -1 x, xy, Rz, xz, Ry, I + + Unitary symmetry adaptation + + + Basis set label:H.ANO-L...2S1P...... + + Valence basis set: + ================== + Associated Effective Charge 1.000000 au + Associated Actual Charge 1.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 8 2 X + p 4 1 X + Basis set label:O.ANO-L...3S2P1D...... + + Valence basis set: + ================== + Associated Effective Charge 8.000000 au + Associated Actual Charge 8.000000 au + Nuclear Model: Point charge + + + Shell nPrim nBasis Cartesian Spherical Contaminant + s 14 3 X + p 9 2 X + d 4 1 X + + + Molecular structure info: + ------------------------- + + + ************************************************ + **** Cartesian Coordinates / Bohr, Angstrom **** + ************************************************ + + Center Label x y z x y z + 1 H1 0.000000 1.451990 -1.127870 0.000000 0.768360 -0.596843 + 2 H2 0.000000 -1.451990 -1.127870 0.000000 -0.768360 -0.596843 + 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + *************************************** + * InterNuclear Distances / Bohr * + *************************************** + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 2.903980 0.000000 + 3 O 1.838577 1.838577 0.000000 + + ******************************************* + * InterNuclear Distances / Angstrom * + ******************************************* + + 1 H1 2 H2 3 O + 1 H1 0.000000 + 2 H2 1.536720 0.000000 + 3 O 0.972933 0.972933 0.000000 + + ************************************** + * Valence Bond Angles / Degree * + ************************************** + Atom centers Phi + 2 H2 1 H1 3 O 37.84 + 1 H1 2 H2 3 O 37.84 + 1 H1 3 O 2 H2 104.32 + + + Nuclear Potential Energy 9.04673692 au + + + Basis set specifications : + Symmetry species a' a" + Basis functions 18 6 + +--- Stop Module: seward at Fri Oct 7 15:09:29 2016 /rc=0 --- +*** +--- Start Module: scf at Fri Oct 7 15:09:29 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SCF with 2000 MB of memory + at 15:09:29 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + +Input section + Header of the integral files: + water, OH + Integrals generated by seward 4.2.0 , Fri Oct 7 15:09:28 2016 + + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.76836 -0.59684 + 2 H2 0.00000 -0.76836 -0.59684 + 3 O 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.046737 + + + Orbital specifications : + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Occupied orbitals 4 1 + Secondary orbitals 14 5 + Deleted orbitals 0 0 + Total number of orbitals 18 6 + Number of basis functions 18 6 + + Molecular charge 0.000 + + SCF Algorithm: Conventional + Minimized density differences are used + Number of density matrices in core 400 + Maximum number of NDDO SCF iterations 400 + Maximum number of HF SCF iterations 400 + Threshold for SCF energy change 0.10E-08 + Threshold for density matrix 0.10E-03 + Threshold for Fock matrix 0.15E-03 + Threshold for linear dependence 0.10E-04 + Threshold at which DIIS is turned on 0.15E+00 + Threshold at which QNR/C2DIIS is turned on 0.15E+00 + Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 + DIIS extrapolation of the SCF procedure + All orbitals punched on: SCFORB + + Input vectors read from INPORB + Orbital file label: *Guess orbitals + + +Convergence information + SCF iterations: Energy and convergence statistics + +Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time + Energy Energy Energy Change Delta Norm + in Sec. + 1 -75.89629945 -122.62019071 37.67715433 0.00E+00 0.21E+00* 0.14E+00* 0.42E+01 0.31E+02 NoneDa 0. + 2 -76.04614938 -122.49839900 37.40551269 -0.15E+00* 0.43E-01* 0.35E-01* 0.10E+01 0.51E+00 Damp 0. + 3 -76.05231275 -122.91048777 37.81143810 -0.62E-02* 0.22E-01* 0.35E-01* 0.15E+00 0.19E+00 QNRc2D 0. + 4 -76.05321119 -122.70617368 37.60622557 -0.90E-03* 0.82E-02* 0.35E-02* 0.54E-01 0.21E-01 QNRc2D 0. + 5 -76.05338107 -122.73358061 37.63346262 -0.17E-03* 0.32E-02* 0.10E-02* 0.18E-01 0.26E-01 QNRc2D 0. + 6 -76.05339567 -122.74046342 37.64033083 -0.15E-04* 0.56E-03* 0.26E-03* 0.30E-02 0.27E-02 QNRc2D 0. + 7 -76.05339627 -122.74064403 37.64051084 -0.60E-06* 0.10E-03* 0.49E-04 0.72E-03 0.94E-03 QNRc2D 0. + 8 -76.05339629 -122.74044587 37.64031266 -0.22E-07* 0.18E-04 0.11E-04 0.64E-04 0.13E-04 QNRc2D 0. + 9 -76.05339629 -122.74045681 37.64032360 -0.67E-09 0.33E-05 0.14E-05 0.16E-04 0.14E-04 QNRc2D 0. + + Convergence after 9 Macro Iterations and 1 additional LS Iterations... + + + ***************************************************************************************************************************** + * * + * SCF/KS-DFT Program, Final results * + * Molcas version 7.8 * + * * + * * + * Final Results * + * * + ***************************************************************************************************************************** + + Total SCF energy -76.0533962926 + One-electron energy -122.7404568061 + Two-electron energy 37.6403235950 + Nuclear repulsion energy 9.0467369185 + Kinetic energy (interpolated) 76.1140927435 + Virial theorem 0.9992025596 + Total spin, S(S+1) 0.0000000000 + Total spin, S 0.0000000000 + Max non-diagonal density matrix element 0.0000000000 + Max non-diagonal Fock matrix element 0.0000014055 + + All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed + + + Molecular orbitals: + ------------------- + + Title: SCF orbitals + + + Molecular orbitals for symmetry species 1: a' + + Orbital 1 2 3 4 5 6 7 + Energy -20.5602 -1.3500 -0.7176 -0.5884 0.0846 0.1919 0.5282 + Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 + + 1 H1 1s -0.0001 0.2163 0.3744 -0.2519 -0.6752 -1.9942 -0.3064 + 2 H1 2s 0.0000 -0.0178 -0.0566 0.0176 -0.5449 -1.5881 -0.3635 + 3 H1 2py 0.0003 -0.0421 -0.0316 0.0372 0.0201 0.0818 0.3452 + 4 H1 2pz -0.0002 0.0285 0.0402 0.0067 -0.0167 -0.0666 -0.1612 + 5 H2 1s -0.0001 0.2163 -0.3744 -0.2519 -0.6752 1.9942 -0.3064 + 6 H2 2s 0.0000 -0.0178 0.0566 0.0176 -0.5449 1.5881 -0.3635 + 7 H2 2py -0.0003 0.0421 -0.0316 -0.0372 -0.0201 0.0818 -0.3452 + 8 H2 2pz -0.0002 0.0285 -0.0402 0.0067 -0.0167 0.0666 -0.1612 + 9 O 1s 1.0001 -0.0381 0.0000 0.0363 0.1058 0.0000 0.1369 + 10 O 2s 0.0012 0.7041 0.0000 0.4907 0.8777 0.0000 0.7814 + 11 O 3s -0.0001 -0.0915 0.0000 0.1072 0.4177 0.0000 0.5761 + 12 O 2py 0.0000 0.0000 0.6517 0.0000 0.0000 1.0140 0.0000 + 13 O 3py 0.0000 0.0000 -0.0755 0.0000 0.0000 0.6211 0.0000 + 14 O 2pz -0.0010 -0.0605 0.0000 0.7912 -0.3094 0.0000 -0.0428 + 15 O 3pz 0.0006 0.0505 0.0000 -0.0170 -0.1399 0.0000 -0.9060 + 16 O 3d1- 0.0000 0.0000 -0.0354 0.0000 0.0000 -0.0584 0.0000 + 17 O 3d0 0.0000 0.0027 0.0000 -0.0237 0.0054 0.0000 0.0068 + 18 O 3d2+ 0.0000 -0.0057 0.0000 0.0072 -0.0097 0.0000 -0.0870 + + Molecular orbitals for symmetry species 2: a" + + Orbital 1 + Energy -0.5137 + Occ. No. 2.0000 + + 1 H1 2px 0.0419 + 2 H2 2px 0.0419 + 3 O 2px 0.9607 + 4 O 3px 0.0336 + 5 O 3d2- 0.0000 + 6 O 3d1+ -0.0229 + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.7420 0.7420 2.0003 + 2s 0.0321 0.0321 1.5792 + 2px 0.0398 0.0398 1.9138 + 2pz 0.0367 0.0367 1.5293 + 2py 0.0408 0.0408 1.2272 + 3s 0.0000 0.0000 -0.0339 + 3px 0.0000 0.0000 0.0045 + 3pz 0.0000 0.0000 -0.0067 + 3py 0.0000 0.0000 -0.0189 + 3d2+ 0.0000 0.0000 0.0019 + 3d1+ 0.0000 0.0000 0.0020 + 3d0 0.0000 0.0000 0.0026 + 3d1- 0.0000 0.0000 0.0158 + 3d2- 0.0000 0.0000 0.0000 + Total 0.8914 0.8914 8.2171 + + N-E 0.1086 0.1086 -0.2171 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + LoProp Charges per center + + + H1 H2 O + Nuclear 1.0000 1.0000 8.0000 + Electronic -0.6630 -0.6630 -8.6739 + + Total 0.3370 0.3370 -0.6739 + + Natural Bond Order Analysis + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.986 | H2 :E O :E 0.986 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.872 lone pair electrons. + NBO located 3.946 electrons involved in 2 bonds. + The remaining 0.182 electrons are to be considered as diffuse + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -2.0267 Total= 2.0267 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 -0.0668 + XX= -7.9199 XY= 0.0000 XZ= 0.0000 YY= -4.3433 + YZ= 0.0000 ZZ= -6.2563 + In traceless form (Debye*Ang) + XX= -2.6200 XY= 0.0000 XZ= 0.0000 YY= 2.7447 + YZ= 0.0000 ZZ= -0.1247 +--- Stop Module: scf at Fri Oct 7 15:09:30 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:09:31 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module RASSCF with 2000 MB of memory + at 15:09:31 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Header of the ONEINT file: + -------------------------- + water, OH + Integrals generated by seward 4.2.0 , Fri Oct 7 15:09:28 2016 + + + OrdInt status: non-squared + + + Cartesian coordinates in Angstrom: + -------------------------------------------- + No. Label X Y Z + -------------------------------------------- + 1 H1 0.00000 0.76836 -0.59684 + 2 H2 0.00000 -0.76836 -0.59684 + 3 O 0.00000 0.00000 0.00000 + -------------------------------------------- + Nuclear repulsion energy = 9.046737 + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 8 + Number of secondary orbitals 15 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 6 2 + RAS1 orbitals 0 0 + RAS2 orbitals 6 2 + RAS3 orbitals 0 0 + Secondary orbitals 11 4 + Deleted orbitals 0 0 + Number of basis functions 18 6 + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 924 + Number of determinants 1285 + Number of root(s) required 1 + Root chosen for geometry opt. 1 + CI root used 1 + highest root included in the CI 1 + max. size of the explicit Hamiltonian 200 + + Optimization specifications: + ---------------------------- + + RASSCF algorithm: Conventional + Maximum number of macro iterations 100 + Maximum number of SX iterations 100 + Threshold for RASSCF energy 0.100E-09 + Threshold for max MO rotation 0.100E-01 + Threshold for max BLB element 0.100E-05 + Level shift parameter 0.500E+00 + Make Quasi-Newton update + The MO-coefficients are taken from the file: + INPORB + Title: SCF orbitals + + Total molecular charge 0.00 + + ************************************************************************************************************************ + * * + * Wave function control section * + * * + ************************************************************************************************************************ + + + RASSCF iterations: Energy and convergence statistics + ---------------------------------------------------- + + Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) + iter iter root energy change param element value shift minimum type update CPU + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 5 of symmetry 1 MO space 2 weight is 0.182404 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 6 of symmetry 1 MO space 2 weight is 0.262625 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 9 of symmetry 1 MO space 3 weight is 0.481802 + ############################################################################### + ############################################################################### + ### ### + ### ### + ### Large orbital rotation. ### + ### ### + ### ### + ############################################################################### + ############################################################################### + Molecular orbital 10 of symmetry 1 MO space 3 weight is 0.343485 + 1 1 35 1 -76.09891793 0.00E+00 -0.81E+00* 4 14 1 0.23E-01* 0.00 0.00 SX NO 0.00 + 2 8 41 1 -76.16071831 -0.62E-01* -0.38E+00* 2 9 1 -0.31E-01* 0.00 0.00 SX NO 0.00 + 3 5 10 1 -76.17517639 -0.14E-01* -0.29E-01* 2 12 1 0.17E-01* 0.00 0.00 SX NO 0.00 + 4 4 9 1 -76.17581050 -0.63E-03* 0.14E-01* 4 14 1 -0.29E-02* 0.00 0.00 SX NO 0.00 + 5 4 8 1 -76.17593546 -0.12E-03* 0.14E-01* 4 14 1 -0.15E-02* 0.00 2.05 LS YES 0.00 + 6 5 8 1 -76.17597972 -0.44E-04* 0.32E-02 2 12 1 -0.12E-02* 0.00 1.06 QN YES 0.00 + 7 4 7 1 -76.17598346 -0.37E-05* 0.12E-02 2 12 1 -0.43E-03* 0.00 1.34 QN YES 0.00 + 8 3 6 1 -76.17598392 -0.46E-06* 0.25E-03 4 9 1 -0.80E-04* 0.00 1.10 QN YES 0.00 + 9 3 5 1 -76.17598394 -0.23E-07* 0.13E-03 4 14 1 0.31E-04* 0.00 1.47 QN YES 0.00 + 10 1 4 1 -76.17598395 -0.37E-08* -0.28E-04 4 14 1 -0.10E-04* 0.00 0.90 QN YES 0.00 + 11 1 3 1 -76.17598395 -0.17E-09* -0.46E-05 4 16 1 0.99E-06 0.00 1.11 QN YES 0.00 + 12 1 2 1 -76.17598395 -0.50E-11 -0.12E-05 4 9 1 -0.25E-06 0.00 1.15 QN YES 0.00 + Convergence after 12 iterations + 13 1 2 1 -76.17598395 -0.21E-12 -0.12E-05 4 14 1 0.98E-07 0.00 1.15 QN YES 0.00 + + ************************************************************************************************************************ + Wave function printout: + occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) + ************************************************************************************************************************ + + Note: transformation to natural orbitals + has been made, which may change the order of the CSFs. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175984 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97725 0.95501 + 15 222000 02 0.06315 0.00399 + 87 22u00d ud -0.07199 0.00518 + 96 2u20d0 ud 0.06947 0.00483 + 285 220002 20 0.06406 0.00410 + 296 2ud0ud 20 -0.07269 0.00528 + 319 202020 20 0.06615 0.00438 + + Natural orbitals and occupation numbers for root 1 + sym 1: 1.987241 1.972519 1.972816 0.013767 0.027326 0.027280 + sym 2: 1.974736 0.024316 + + ************************************************************************************************************************ + * * + * Final results * + * * + ************************************************************************************************************************ + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 2 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max nr of electrons in RAS3 space 0 + Number of inactive orbitals 1 + Number of active orbitals 8 + Number of secondary orbitals 15 + Spin quantum number 0.0 + State symmetry 1 + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 0 0 + Inactive orbitals 1 0 + Active orbitals 6 2 + RAS1 orbitals 0 0 + RAS2 orbitals 6 2 + RAS3 orbitals 0 0 + Secondary orbitals 11 4 + Deleted orbitals 0 0 + Number of basis functions 18 6 + + + CI expansion specifications: + ---------------------------- + + Number of configuration state fnc. 924 + Number of determinants 1285 + Number of root(s) required 1 + CI root used 1 + highest root included in the CI 1 + Root passed to geometry opt. 1 + + + Final optimization conditions: + ------------------------------ + + Average CI energy -76.17598395 + RASSCF energy for state 1 -76.17598395 + Super-CI energy 0.00000000 + RASSCF energy change 0.00000000 + Max change in MO coefficients -0.162E-05 + Max non-diagonal density matrix element -0.123E-05 + Maximum BLB matrix element 0.980E-07 + (orbital pair 4, 14 in symmetry 1) + Norm of electronic gradient 0.167E-06 + + + Final state energy(ies): + ------------------------ + + RASSCF root number 1 Total energy = -76.17598395 + + + Molecular orbitals: + ------------------- + + Pseudonatural active orbitals and approximate occupation numbers + + + + + Molecular orbitals for symmetry species 1: a' + + + Orbital 1 2 3 4 5 6 7 + Energy -20.5827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + Occ. No. 2.0000 1.9872 1.9725 1.9728 0.0138 0.0273 0.0273 + + 1 H1 1s 0.0003 0.1299 0.3839 -0.3041 0.0950 -0.4584 0.6486 + 2 H1 2s 0.0000 -0.0092 -0.0477 0.0226 0.2573 0.3211 -0.0734 + 3 H1 2py 0.0002 -0.0278 -0.0279 0.0430 -0.0116 0.0344 -0.1227 + 4 H1 2pz -0.0002 0.0301 0.0365 0.0027 -0.0891 -0.0306 -0.0012 + 5 H2 1s 0.0003 0.1299 -0.3839 -0.3041 0.0950 0.4584 0.6486 + 6 H2 2s 0.0000 -0.0092 0.0477 0.0226 0.2573 -0.3211 -0.0734 + 7 H2 2py -0.0002 0.0278 -0.0279 -0.0430 0.0116 0.0344 0.1227 + 8 H2 2pz -0.0002 0.0301 -0.0365 0.0027 -0.0891 0.0306 -0.0012 + 9 O 1s 1.0000 -0.0253 0.0000 0.0457 -0.0096 0.0000 -0.0976 + 10 O 2s 0.0008 0.8162 0.0000 0.2186 -0.0454 0.0000 -0.7874 + 11 O 3s -0.0004 -0.0560 0.0000 0.1310 -1.1669 0.0000 -0.1766 + 12 O 2py 0.0000 0.0000 0.6499 0.0000 0.0000 0.6991 0.0000 + 13 O 3py 0.0000 0.0000 -0.0927 0.0000 0.0000 -0.5620 0.0000 + 14 O 2pz -0.0020 0.2060 0.0000 0.7707 -0.0384 0.0000 0.6353 + 15 O 3pz 0.0006 0.0519 0.0000 -0.0321 -0.2965 0.0000 -0.5267 + 16 O 3d1- 0.0000 0.0000 -0.0352 0.0000 0.0000 -0.0261 0.0000 + 17 O 3d0 0.0000 -0.0058 0.0000 -0.0230 0.0215 0.0000 0.0200 + 18 O 3d2+ 0.0000 -0.0025 0.0000 0.0099 0.0414 0.0000 0.0286 + + + + Molecular orbitals for symmetry species 2: a" + + + Orbital 1 2 + Energy 0.0000 0.0000 + Occ. No. 1.9747 0.0243 + + 1 H1 2px 0.0440 0.1387 + 2 H2 2px 0.0440 0.1387 + 3 O 2px 0.9577 -0.2073 + 4 O 3px 0.0465 0.8719 + 5 O 3d2- 0.0000 0.0000 + 6 O 3d1+ -0.0229 -0.0411 + + Von Neumann Entropy (Root 1) = 0.36237 + + + Mulliken population Analysis for root number: 1 + ----------------------------------------------- + + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.7548 0.7548 2.0003 + 2s 0.0284 0.0284 1.5536 + 2px 0.0434 0.0434 1.8819 + 2pz 0.0382 0.0382 1.5200 + 2py 0.0373 0.0373 1.2130 + 3s 0.0000 0.0000 -0.0218 + 3px 0.0000 0.0000 0.0282 + 3pz 0.0000 0.0000 0.0079 + 3py 0.0000 0.0000 -0.0093 + 3d2+ 0.0000 0.0000 0.0020 + 3d1+ 0.0000 0.0000 0.0022 + 3d0 0.0000 0.0000 0.0026 + 3d1- 0.0000 0.0000 0.0154 + 3d2- 0.0000 0.0000 0.0000 + Total 0.9021 0.9021 8.1958 + + N-E 0.0979 0.0979 -0.1958 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + + Expectation values of various properties for root number: 1 + ----------------------------------------------------------- + + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9803 Total= 1.9803 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 -0.0668 + XX= -8.2163 XY= 0.0000 XZ= 0.0000 YY= -4.5401 + YZ= 0.0000 ZZ= -6.5201 + In traceless form (Debye*Ang) + XX= -2.6862 XY= 0.0000 XZ= 0.0000 YY= 2.8281 + YZ= 0.0000 ZZ= -0.1419 + + LoProp population Analysis for root number: 1 + ----------------------------------------------- + + + LoProp Charges per center + + + H1 H2 O + Nuclear 1.0000 1.0000 8.0000 + Electronic -0.6728 -0.6728 -8.6545 + + Total 0.3272 0.3272 -0.6545 + + Natural Bond Order Analysis for root number: 1 + Based on LoProp computed density + ------------------------------------------------------------------------------------- + Atom A : Gen. Atom B : Gen. Bond Order | Atom A : Gen. Atom B : Gen. Bond Order + H1 :E O :E 0.975 | H2 :E O :E 0.975 + ------------------------------------------------------------------------------------- + NBO located 2.000 core electrons. + NBO located 3.819 lone pair electrons. + NBO located 3.899 electrons involved in 2 bonds. + The remaining 0.282 electrons are to be considered as diffuse + + Average orbitals are written to the RASORB file + Natural orbitals for root 1 are written to the RASORB.1 file + Spin density orbitals for root 1 are written to the SPDORB.1 file + +--- Stop Module: rasscf at Fri Oct 7 15:09:32 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:09:33 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module CASPT2 with 2000 MB of memory + at 15:09:33 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + Wave function specifications: + ----------------------------- + + Number of closed shell electrons 0 + Number of electrons in active shells 8 + Max number of holes in RAS1 space 0 + Max number of electrons in RAS3 space 0 + Number of inactive orbitals 0 + Number of active orbitals 8 + Number of secondary orbitals 15 + Spin quantum number 0.0 + State symmetry 1 + Number of configuration state fnc. 924 + Number of root(s) available 1 + Root passed to geometry opt. 1 + A file JOBMIX will be created. + This is a CASSCF reference function + + + Orbital specifications: + ----------------------- + + Symmetry species 1 2 + a' a" + Frozen orbitals 1 0 + Inactive orbitals 0 0 + Active orbitals 6 2 + Secondary orbitals 11 4 + Deleted orbitals 0 0 + Number of basis functions 18 6 + + + Type of Fock operator to use: STANDARD + Type of HZERO operator to use: STANDARD IPEA + The CANONICAL keyword was not used in the RASSCF program. + Therefore, input orbitals should be transformed. + The input orbitals and the CI vector will be transformed. + +-------------------------------------------------------------------------------- + Estimated memory requirements: + POLY3 : 205826 + MKRHS : 148530 + SIGMA : 171228 + DIADNS: 5808 + PRPCTL: 178220 + Available workspace: 262130874 + +******************************************************************************** + Multistate initialization phase begins for group 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + Multi-state initialization phase finished. +******************************************************************************** +Compute H0 matrices for state 1 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + H0 matrices have been computed. + +******************************************************************************** + CASPT2 EQUATION SOLUTION +-------------------------------------------------------------------------------- + Total nr of CASPT2 parameters: + Before reduction: 7920 + After reduction: 7846 + + The contributions to the second order correlation energy in atomic units. +----------------------------------------------------------------------------------------------------------------------------- + IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM +----------------------------------------------------------------------------------------------------------------------------- + 1 0.000000 0.000000 -0.024733 0.000000 0.000000 -0.062756 0.000000 0.000000 -0.087489 0.006907 + 2 0.000000 0.000000 -0.025122 0.000000 0.000000 -0.062865 0.000000 0.000000 -0.087987 0.000698 + 3 0.000000 0.000000 -0.025124 0.000000 0.000000 -0.062865 0.000000 0.000000 -0.087988 0.000113 + 4 0.000000 0.000000 -0.025120 0.000000 0.000000 -0.062864 0.000000 0.000000 -0.087984 0.000016 + 5 0.000000 0.000000 -0.025120 0.000000 0.000000 -0.062864 0.000000 0.000000 -0.087984 0.000003 +------------------------------------------------------------------------------------------------------------------- + + FINAL CASPT2 RESULT: + + Reference energy: -76.1759839472 + E2 (Non-variational): -0.0879843071 + E2 (Variational): -0.0879843060 + Total energy: -76.2639682532 + Residual norm: 0.0000004230 + Reference weight: 0.98082 + + Contributions to the CASPT2 correlation energy + Active & Virtual Only: -0.0879843071 + One Inactive Excited: 0.0000000000 + Two Inactive Excited: 0.0000000000 + + +---------------------------------------------------------------------------------------------------- + Report on small energy denominators, large coefficients, and large energy contributions. +Denominators, etc. +CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION +BVATM 1 Mu1.0001 Se1.011 Se1.010 2.79161866 0.06734906 -0.02551399 -0.00171834 + +******************************************************************************** + CASPT2 PROPERTY SECTION +-------------------------------------------------------------------------------- + + + Mulliken population Analysis: + ----------------------------- + + + Molecular Charges: + ------------------ + + + + Mulliken charges per center and basis function type + --------------------------------------------------- + + H1 H2 O + 1s 0.7545 0.7545 2.0003 + 2s 0.0270 0.0270 1.5457 + 2px 0.0441 0.0441 1.8741 + 2pz 0.0392 0.0392 1.5152 + 2py 0.0377 0.0377 1.2078 + 3s 0.0000 0.0000 -0.0218 + 3px 0.0000 0.0000 0.0284 + 3pz 0.0000 0.0000 0.0084 + 3py 0.0000 0.0000 -0.0095 + 3d2+ 0.0000 0.0000 0.0069 + 3d1+ 0.0000 0.0000 0.0071 + 3d0 0.0000 0.0000 0.0073 + 3d1- 0.0000 0.0000 0.0200 + 3d2- 0.0000 0.0000 0.0050 + Total 0.9026 0.9026 8.1948 + + N-E 0.0974 0.0974 -0.1948 + + Total electronic charge= 10.000000 + + Total charge= 0.000000 + + Expectation values of various properties: + ----------------------------------------- + + + Molecular Properties: + --------------------- + + + Charge (e): + = 0.0000 + Dipole Moment (Debye): + Origin of the operator (Ang)= 0.0000 0.0000 0.0000 + X= 0.0000 Y= 0.0000 Z= -1.9784 Total= 1.9784 + Quadrupole Moment (Debye*Ang): + Origin of the operator (Ang)= 0.0000 0.0000 -0.0668 + XX= -8.2293 XY= 0.0000 XZ= 0.0000 YY= -4.5761 + YZ= 0.0000 ZZ= -6.5476 + In traceless form (Debye*Ang) + XX= -2.6674 XY= 0.0000 XZ= 0.0000 YY= 2.8124 + YZ= 0.0000 ZZ= -0.1450 + + Total CASPT2 energies: + CASPT2 Root 1 Total energy: -76.26396825 + + ******************************************************************************** + CASPT2 TIMING INFO: CPU(s) I/O(s) + Inizialization 0.02 0.03 + CASPT2 equations 6.60 0.60 + Properties 0.24 0.09 + Gradient/MS coupling 0.00 0.00 + Total time 6.86 0.72 + + A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. +******************************************************************************** + + The CI coefficients for the MIXED state nr. 1 +-------------------------------------------------------------------------------- + CI COEFFICIENTS LARGER THAN 0.50D-01 + Occupation of active orbitals, and spin coupling + of open shells. (u,d: Spin up or down). + SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) + Conf SGUGA info Occupation Coef Weight + + 13 ( 3:1: 4/ 1) 222000 20 -0.977248 0.955013 + 15 ( 3:1: 6/ 1) 222000 02 0.063149 0.003988 + 87 ( 5:1: 6/ 1) 22u00d ud -0.071995 0.005183 + 96 ( 5:1: 5/ 2) 2u20d0 ud 0.069465 0.004825 + 285 ( 6:1: 4/ 1) 220002 20 0.064058 0.004103 + 296 ( 6:1: 3/ 2) 2ud0ud 20 -0.072693 0.005284 + 319 ( 6:1: 2/ 4) 202020 20 0.066154 0.004376 + + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 924 2655329 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:09:34 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:09:35 2016 +--- Stop Module: alaska at Fri Oct 7 15:09:35 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:09:36 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module NUMERICAL_GRADIENT with 2000 MB of memory + at 15:09:36 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + Root to use: 1 + Effective number of displacements are 12 + + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175982 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97717 0.95487 + 15 222000 02 -0.06317 0.00399 + 87 22u00d ud 0.06489 0.00421 + 96 2u20d0 ud -0.06373 0.00406 + 285 220002 20 -0.06488 0.00421 + 319 202020 20 -0.06639 0.00441 + * Points # 1 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175955 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97732 0.95516 + 15 222000 02 -0.06313 0.00399 + 87 22u00d ud 0.06755 0.00456 + 96 2u20d0 ud -0.06612 0.00437 + 285 220002 20 -0.06683 0.00447 + 319 202020 20 -0.06854 0.00470 + * Points # 2 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175969 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97731 0.95513 + 15 222000 02 -0.06314 0.00399 + 87 22u00d ud 0.06352 0.00403 + 96 2u20d0 ud -0.06223 0.00387 + 285 220002 20 -0.06209 0.00386 + 319 202020 20 -0.06347 0.00403 + * Points # 3 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175981 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97719 0.95489 + 15 222000 02 -0.06315 0.00399 + 87 22u00d ud 0.06740 0.00454 + 96 2u20d0 ud -0.06575 0.00432 + 285 220002 20 -0.06493 0.00422 + 319 202020 20 -0.06671 0.00445 + * Points # 4 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175955 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97732 0.95516 + 15 222000 02 -0.06313 0.00399 + 87 22u00d ud 0.06755 0.00456 + 96 2u20d0 ud -0.06612 0.00437 + 285 220002 20 -0.06683 0.00447 + 319 202020 20 -0.06854 0.00470 + * Points # 5 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175982 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97717 0.95487 + 15 222000 02 -0.06317 0.00399 + 87 22u00d ud 0.06489 0.00421 + 96 2u20d0 ud -0.06373 0.00406 + 285 220002 20 -0.06488 0.00421 + 319 202020 20 -0.06639 0.00441 + * Points # 6 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175969 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97731 0.95513 + 15 222000 02 -0.06314 0.00399 + 87 22u00d ud 0.06352 0.00403 + 96 2u20d0 ud -0.06223 0.00387 + 285 220002 20 -0.06209 0.00386 + 319 202020 20 -0.06347 0.00403 + * Points # 7 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175981 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97719 0.95489 + 15 222000 02 -0.06315 0.00399 + 87 22u00d ud 0.06740 0.00454 + 96 2u20d0 ud -0.06575 0.00432 + 285 220002 20 -0.06493 0.00422 + 319 202020 20 -0.06671 0.00445 + * Points # 8 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175955 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97725 0.95501 + 15 222000 02 -0.06315 0.00399 + 87 22u00d ud 0.06870 0.00472 + 96 2u20d0 ud -0.06801 0.00463 + 285 220002 20 -0.07256 0.00527 + 319 202020 20 -0.07443 0.00554 + * Points # 9 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175955 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97725 0.95501 + 15 222000 02 -0.06315 0.00399 + 87 22u00d ud 0.06870 0.00472 + 96 2u20d0 ud -0.06801 0.00463 + 285 220002 20 -0.07256 0.00527 + 319 202020 20 -0.07443 0.00554 + * Points # 10 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175977 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97712 0.95477 + 15 222000 02 0.06316 0.00399 + 87 22u00d ud -0.07205 0.00519 + 96 2u20d0 ud 0.06963 0.00485 + 285 220002 20 0.06436 0.00414 + 296 2ud0ud 20 -0.07322 0.00536 + 319 202020 20 0.06658 0.00443 + * Points # 11 done. + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175952 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97737 0.95525 + 15 222000 02 0.06314 0.00399 + 87 22u00d ud -0.07194 0.00518 + 96 2u20d0 ud 0.06929 0.00480 + 285 220002 20 0.06376 0.00407 + 296 2ud0ud 20 -0.07217 0.00521 + 319 202020 20 0.06573 0.00432 + * Points # 12 done. + gradient set to Zero + gradient set to Zero + gradient set to Zero + + Numerical gradient + --------------------------------------------- + X Y Z + --------------------------------------------- + H1 0.000000 0.000134 -0.000080 + H2 0.000000 -0.000134 -0.000080 + O 0.000000 0.000000 0.000129 + --------------------------------------------- +--- Stop Module: numerical_gradient at Fri Oct 7 15:09:57 2016 /rc=0 --- +--- Module numerical_gradient spent 21 seconds +--- Module auto spent 23 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:09:59 2016 + + +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + MOLCAS executing module SLAPAF with 2000 MB of memory + at 15:10:00 Fri Oct 7 2016 +()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() + + + + + Slapaf input parameters: + ------------------------ + + + + Max iterations: 0 + Convergence test a la Schlegel. + Convergence criterion on gradient/para.<=: 0.3E-03 + Convergence criterion on step/parameter<=: 0.3E-03 + Convergence criterion on energy change <=: 0.1E-05 + Max norm of step: 0.30E+00 + + Line search is performed + + + -Optimization for transition state. + Optimization method: RS-P-RFO + No mode to follow is specified! + Optimization will follow mode with the lowest eigenvalue. + + -Initial Hessian guess is estimated with finite differences. + Two point symmetric formula, Delta=0.50E-01 + + -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno + Max number of points in Hessian update: 5 + + -Relaxation will be done in nonredundant internal coordinates, based on + force constant weighted redundant internal coordinates. + + + ****************************************** + * Statistics of the internal coordinates * + ****************************************** + Translations and Rotations: 0 + Bonds : 2 + Angles : 1 + Torsions : 0 + Out-of-plane angles : 0 + +--- Stop Module: slapaf at Fri Oct 7 15:10:00 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:10:00 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 25 seconds +--- Start Module: auto at Fri Oct 7 15:10:00 2016 +*** +--- Start Module: seward at Fri Oct 7 15:10:01 2016 +--- Stop Module: seward at Fri Oct 7 15:10:02 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:10:03 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175305 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97724 0.95500 + 15 222000 02 0.06314 0.00399 + 87 22u00d ud -0.07014 0.00492 + 96 2u20d0 ud 0.07107 0.00505 + 285 220002 20 0.07581 0.00575 + 319 202020 20 0.08193 0.00671 +--- Stop Module: rasscf at Fri Oct 7 15:10:04 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:10:06 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 924 2655329 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:10:07 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:10:08 2016 +--- Stop Module: alaska at Fri Oct 7 15:10:08 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:10:09 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175169 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97716 0.95484 + 15 222000 02 -0.06316 0.00399 + 87 22u00d ud 0.07013 0.00492 + 96 2u20d0 ud -0.07122 0.00507 + 285 220002 20 -0.07584 0.00575 + 319 202020 20 -0.08259 0.00682 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175411 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97732 0.95515 + 15 222000 02 -0.06312 0.00398 + 87 22u00d ud 0.07014 0.00492 + 96 2u20d0 ud -0.07091 0.00503 + 285 220002 20 -0.07575 0.00574 + 319 202020 20 -0.08128 0.00661 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175392 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97730 0.95512 + 15 222000 02 -0.06314 0.00399 + 87 22u00d ud 0.07009 0.00491 + 96 2u20d0 ud -0.07095 0.00503 + 285 220002 20 -0.07576 0.00574 + 319 202020 20 -0.08139 0.00662 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175200 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97718 0.95487 + 15 222000 02 -0.06314 0.00399 + 87 22u00d ud 0.07017 0.00492 + 96 2u20d0 ud -0.07118 0.00507 + 285 220002 20 -0.07585 0.00575 + 319 202020 20 -0.08248 0.00680 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175131 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97731 0.95513 + 15 222000 02 0.06312 0.00398 + 87 22u00d ud -0.07006 0.00491 + 96 2u20d0 ud 0.07110 0.00506 + 285 220002 20 0.07531 0.00567 + 319 202020 20 0.08202 0.00673 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175446 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97717 0.95486 + 15 222000 02 -0.06316 0.00399 + 87 22u00d ud 0.07020 0.00493 + 96 2u20d0 ud -0.07102 0.00504 + 285 220002 20 -0.07628 0.00582 + 319 202020 20 -0.08182 0.00670 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175174 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97730 0.95511 + 15 222000 02 -0.06313 0.00399 + 87 22u00d ud 0.07004 0.00491 + 96 2u20d0 ud -0.07110 0.00506 + 285 220002 20 -0.07540 0.00569 + 319 202020 20 -0.08195 0.00672 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175416 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97718 0.95488 + 15 222000 02 -0.06315 0.00399 + 87 22u00d ud 0.07024 0.00493 + 96 2u20d0 ud -0.07103 0.00505 + 285 220002 20 -0.07618 0.00580 + 319 202020 20 -0.08189 0.00671 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175551 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97724 0.95500 + 15 222000 02 -0.06314 0.00399 + 87 22u00d ud 0.07020 0.00493 + 96 2u20d0 ud -0.07086 0.00502 + 285 220002 20 -0.07620 0.00581 + 319 202020 20 -0.08117 0.00659 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175003 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97723 0.95499 + 15 222000 02 -0.06313 0.00399 + 87 22u00d ud 0.07005 0.00491 + 96 2u20d0 ud -0.07124 0.00507 + 285 220002 20 -0.07533 0.00568 + 319 202020 20 -0.08264 0.00683 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175314 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97712 0.95476 + 15 222000 02 0.06315 0.00399 + 87 22u00d ud -0.07028 0.00494 + 96 2u20d0 ud 0.07115 0.00506 + 285 220002 20 0.07624 0.00581 + 319 202020 20 0.08243 0.00679 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175258 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97736 0.95523 + 15 222000 02 0.06313 0.00399 + 87 22u00d ud -0.07000 0.00490 + 96 2u20d0 ud 0.07099 0.00504 + 285 220002 20 0.07536 0.00568 + 319 202020 20 0.08143 0.00663 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:10:30 2016 /rc=0 --- +--- Module numerical_gradient spent 21 seconds +--- Module auto spent 23 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:10:31 2016 +--- Stop Module: slapaf at Fri Oct 7 15:10:31 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:10:32 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 24 seconds +--- Start Module: auto at Fri Oct 7 15:10:32 2016 +*** +--- Start Module: seward at Fri Oct 7 15:10:33 2016 +--- Stop Module: seward at Fri Oct 7 15:10:33 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:10:34 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175305 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97724 0.95500 + 15 222000 02 -0.06314 0.00399 + 87 22u00d ud 0.07107 0.00505 + 96 2u20d0 ud -0.07014 0.00492 + 285 220002 20 -0.08193 0.00671 + 319 202020 20 -0.07581 0.00575 +--- Stop Module: rasscf at Fri Oct 7 15:10:36 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:10:37 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 924 2655329 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:10:38 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:10:39 2016 +--- Stop Module: alaska at Fri Oct 7 15:10:39 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:10:40 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175446 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97717 0.95486 + 15 222000 02 0.06316 0.00399 + 87 22u00d ud -0.07102 0.00504 + 96 2u20d0 ud 0.07020 0.00493 + 285 220002 20 0.08182 0.00670 + 319 202020 20 0.07628 0.00582 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175131 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97731 0.95513 + 15 222000 02 0.06312 0.00398 + 87 22u00d ud -0.07110 0.00506 + 96 2u20d0 ud 0.07006 0.00491 + 285 220002 20 0.08202 0.00673 + 319 202020 20 0.07531 0.00567 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175174 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97730 0.95511 + 15 222000 02 0.06313 0.00399 + 87 22u00d ud -0.07110 0.00506 + 96 2u20d0 ud 0.07004 0.00491 + 285 220002 20 0.08195 0.00672 + 319 202020 20 0.07540 0.00569 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175416 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97718 0.95488 + 15 222000 02 0.06315 0.00399 + 87 22u00d ud -0.07103 0.00505 + 96 2u20d0 ud 0.07024 0.00493 + 285 220002 20 0.08189 0.00671 + 319 202020 20 0.07618 0.00580 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175411 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97732 0.95515 + 15 222000 02 0.06312 0.00398 + 87 22u00d ud -0.07091 0.00503 + 96 2u20d0 ud 0.07014 0.00492 + 285 220002 20 0.08128 0.00661 + 319 202020 20 0.07575 0.00574 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175169 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97716 0.95484 + 15 222000 02 0.06316 0.00399 + 87 22u00d ud -0.07122 0.00507 + 96 2u20d0 ud 0.07013 0.00492 + 285 220002 20 0.08259 0.00682 + 319 202020 20 0.07584 0.00575 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175392 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97730 0.95512 + 15 222000 02 0.06314 0.00399 + 87 22u00d ud -0.07095 0.00503 + 96 2u20d0 ud 0.07009 0.00491 + 285 220002 20 0.08139 0.00662 + 319 202020 20 0.07576 0.00574 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175200 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97718 0.95487 + 15 222000 02 0.06314 0.00399 + 87 22u00d ud -0.07118 0.00507 + 96 2u20d0 ud 0.07017 0.00492 + 285 220002 20 0.08248 0.00680 + 319 202020 20 0.07585 0.00575 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175003 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97723 0.95499 + 15 222000 02 0.06313 0.00399 + 87 22u00d ud -0.07124 0.00507 + 96 2u20d0 ud 0.07005 0.00491 + 285 220002 20 0.08264 0.00683 + 319 202020 20 0.07533 0.00568 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175551 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97724 0.95500 + 15 222000 02 0.06314 0.00399 + 87 22u00d ud -0.07086 0.00502 + 96 2u20d0 ud 0.07020 0.00493 + 285 220002 20 0.08117 0.00659 + 319 202020 20 0.07620 0.00581 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175314 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97712 0.95476 + 15 222000 02 -0.06315 0.00399 + 87 22u00d ud 0.07115 0.00506 + 96 2u20d0 ud -0.07028 0.00494 + 285 220002 20 -0.08243 0.00679 + 319 202020 20 -0.07624 0.00581 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175258 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97736 0.95523 + 15 222000 02 -0.06313 0.00399 + 87 22u00d ud 0.07099 0.00504 + 96 2u20d0 ud -0.07000 0.00490 + 285 220002 20 -0.08143 0.00663 + 319 202020 20 -0.07536 0.00568 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:11:01 2016 /rc=0 --- +--- Module numerical_gradient spent 21 seconds +--- Module auto spent 23 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:11:02 2016 +--- Stop Module: slapaf at Fri Oct 7 15:11:02 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:11:03 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 24 seconds +--- Start Module: auto at Fri Oct 7 15:11:03 2016 +*** +--- Start Module: seward at Fri Oct 7 15:11:03 2016 +--- Stop Module: seward at Fri Oct 7 15:11:04 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:11:05 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175581 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97658 0.95371 + 15 222000 02 0.06322 0.00400 + 87 22u00d ud -0.07028 0.00494 + 96 2u20d0 ud 0.07237 0.00524 + 285 220002 20 0.06819 0.00465 + 296 2ud0ud 20 -0.07548 0.00570 + 319 202020 20 0.06578 0.00433 +--- Stop Module: rasscf at Fri Oct 7 15:11:06 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:11:08 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 924 2655329 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:11:09 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:11:10 2016 +--- Stop Module: alaska at Fri Oct 7 15:11:10 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:11:11 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175482 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97650 0.95355 + 15 222000 02 -0.06324 0.00400 + 87 22u00d ud 0.06880 0.00473 + 96 2u20d0 ud -0.07042 0.00496 + 285 220002 20 -0.07047 0.00497 + 296 2ud0ud 20 0.05953 0.00354 + 319 202020 20 -0.06819 0.00465 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175652 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97666 0.95386 + 15 222000 02 -0.06320 0.00399 + 87 22u00d ud 0.06938 0.00481 + 96 2u20d0 ud -0.07110 0.00506 + 285 220002 20 -0.07045 0.00496 + 296 2ud0ud 20 0.06344 0.00402 + 319 202020 20 -0.06803 0.00463 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175660 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97664 0.95383 + 15 222000 02 0.06322 0.00400 + 87 22u00d ud -0.06894 0.00475 + 96 2u20d0 ud 0.07073 0.00500 + 285 220002 20 0.06941 0.00482 + 296 2ud0ud 20 -0.06262 0.00392 + 319 202020 20 0.06715 0.00451 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175485 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97651 0.95358 + 15 222000 02 0.06322 0.00400 + 87 22u00d ud -0.06965 0.00485 + 96 2u20d0 ud 0.07143 0.00510 + 285 220002 20 0.06993 0.00489 + 296 2ud0ud 20 -0.06698 0.00449 + 319 202020 20 0.06749 0.00456 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175652 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97666 0.95386 + 15 222000 02 -0.06320 0.00399 + 87 22u00d ud 0.06938 0.00481 + 96 2u20d0 ud -0.07110 0.00506 + 285 220002 20 -0.07045 0.00496 + 296 2ud0ud 20 0.06344 0.00402 + 319 202020 20 -0.06802 0.00463 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175482 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97650 0.95355 + 15 222000 02 -0.06324 0.00400 + 87 22u00d ud 0.06880 0.00473 + 96 2u20d0 ud -0.07042 0.00496 + 285 220002 20 -0.07047 0.00497 + 296 2ud0ud 20 0.05952 0.00354 + 319 202020 20 -0.06819 0.00465 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175660 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97664 0.95383 + 15 222000 02 0.06322 0.00400 + 87 22u00d ud -0.06894 0.00475 + 96 2u20d0 ud 0.07073 0.00500 + 285 220002 20 0.06941 0.00482 + 296 2ud0ud 20 -0.06263 0.00392 + 319 202020 20 0.06715 0.00451 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175485 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97651 0.95358 + 15 222000 02 0.06322 0.00400 + 87 22u00d ud -0.06965 0.00485 + 96 2u20d0 ud 0.07143 0.00510 + 285 220002 20 0.06993 0.00489 + 296 2ud0ud 20 -0.06698 0.00449 + 319 202020 20 0.06750 0.00456 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175555 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97658 0.95371 + 15 222000 02 -0.06322 0.00400 + 87 22u00d ud 0.06925 0.00480 + 96 2u20d0 ud -0.07038 0.00495 + 285 220002 20 -0.07489 0.00561 + 296 2ud0ud 20 0.05203 0.00271 + 319 202020 20 -0.07239 0.00524 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175555 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97658 0.95371 + 15 222000 02 -0.06322 0.00400 + 87 22u00d ud 0.06925 0.00480 + 96 2u20d0 ud -0.07038 0.00495 + 285 220002 20 -0.07489 0.00561 + 296 2ud0ud 20 0.05203 0.00271 + 319 202020 20 -0.07239 0.00524 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175388 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97645 0.95345 + 15 222000 02 0.06323 0.00400 + 87 22u00d ud -0.07045 0.00496 + 96 2u20d0 ud 0.07244 0.00525 + 285 220002 20 0.06863 0.00471 + 296 2ud0ud 20 -0.07603 0.00578 + 319 202020 20 0.06611 0.00437 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175737 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97671 0.95396 + 15 222000 02 0.06321 0.00400 + 87 22u00d ud -0.07011 0.00492 + 96 2u20d0 ud 0.07231 0.00523 + 285 220002 20 0.06775 0.00459 + 296 2ud0ud 20 -0.07493 0.00561 + 319 202020 20 0.06546 0.00429 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:11:36 2016 /rc=0 --- +--- Module numerical_gradient spent 25 seconds +--- Module auto spent 26 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:11:38 2016 +--- Stop Module: slapaf at Fri Oct 7 15:11:38 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:11:38 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 27 seconds +--- Start Module: auto at Fri Oct 7 15:11:38 2016 +*** +--- Start Module: seward at Fri Oct 7 15:11:39 2016 +--- Stop Module: seward at Fri Oct 7 15:11:39 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:11:41 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175388 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97789 0.95627 + 15 222000 02 0.06306 0.00398 + 87 22u00d ud -0.06862 0.00471 + 96 2u20d0 ud 0.07165 0.00513 + 285 220002 20 0.06417 0.00412 + 296 2ud0ud 20 -0.06995 0.00489 + 319 202020 20 0.06240 0.00389 +--- Stop Module: rasscf at Fri Oct 7 15:11:42 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:11:43 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 924 2655329 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:11:45 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:11:46 2016 +--- Stop Module: alaska at Fri Oct 7 15:11:46 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:11:47 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175494 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97782 0.95613 + 15 222000 02 -0.06308 0.00398 + 86 22u0d0 ud 0.06324 0.00400 + 97 2u200d ud 0.06248 0.00390 + 283 220020 20 -0.06476 0.00419 + 321 202002 20 -0.06460 0.00417 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175248 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97796 0.95641 + 15 222000 02 0.06303 0.00397 + 86 22u0d0 ud 0.06465 0.00418 + 97 2u200d ud 0.06415 0.00412 + 283 220020 20 0.06713 0.00451 + 321 202002 20 0.06692 0.00448 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175275 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97795 0.95638 + 15 222000 02 -0.06305 0.00398 + 86 22u0d0 ud -0.06247 0.00390 + 97 2u200d ud -0.06131 0.00376 + 283 220020 20 -0.06184 0.00382 + 321 202002 20 -0.06209 0.00385 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175483 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97784 0.95616 + 15 222000 02 -0.06306 0.00398 + 86 22u0d0 ud 0.05920 0.00350 + 97 2u200d ud 0.05896 0.00348 + 283 220020 20 -0.06002 0.00360 + 321 202002 20 -0.05982 0.00358 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175248 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97796 0.95641 + 15 222000 02 0.06303 0.00397 + 86 22u0d0 ud -0.06465 0.00418 + 97 2u200d ud -0.06415 0.00412 + 283 220020 20 0.06713 0.00451 + 321 202002 20 0.06692 0.00448 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175494 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97782 0.95613 + 15 222000 02 -0.06308 0.00398 + 86 22u0d0 ud -0.06324 0.00400 + 97 2u200d ud -0.06248 0.00390 + 283 220020 20 -0.06476 0.00419 + 321 202002 20 -0.06460 0.00417 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175275 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97795 0.95638 + 15 222000 02 -0.06305 0.00398 + 86 22u0d0 ud 0.06247 0.00390 + 97 2u200d ud 0.06131 0.00376 + 283 220020 20 -0.06184 0.00382 + 321 202002 20 -0.06209 0.00385 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175483 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97784 0.95616 + 15 222000 02 -0.06306 0.00398 + 86 22u0d0 ud -0.05920 0.00350 + 97 2u200d ud -0.05896 0.00348 + 283 220020 20 -0.06002 0.00360 + 321 202002 20 -0.05982 0.00358 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175357 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97789 0.95627 + 15 222000 02 0.06305 0.00398 + 86 22u0d0 ud 0.06851 0.00469 + 97 2u200d ud 0.06798 0.00462 + 283 220020 20 0.07365 0.00542 + 321 202002 20 0.07270 0.00529 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175357 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97789 0.95627 + 15 222000 02 0.06305 0.00398 + 86 22u0d0 ud -0.06851 0.00469 + 97 2u200d ud -0.06798 0.00462 + 283 220020 20 0.07365 0.00542 + 321 202002 20 0.07270 0.00529 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175576 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97778 0.95605 + 15 222000 02 0.06307 0.00398 + 87 22u00d ud -0.06879 0.00473 + 96 2u20d0 ud 0.07169 0.00514 + 285 220002 20 0.06458 0.00417 + 296 2ud0ud 20 -0.07046 0.00496 + 319 202020 20 0.06268 0.00393 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175160 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97801 0.95649 + 15 222000 02 0.06304 0.00397 + 87 22u00d ud -0.06845 0.00468 + 96 2u20d0 ud 0.07160 0.00513 + 285 220002 20 0.06377 0.00407 + 296 2ud0ud 20 -0.06944 0.00482 + 319 202020 20 0.06212 0.00386 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:12:11 2016 /rc=0 --- +--- Module numerical_gradient spent 24 seconds +--- Module auto spent 26 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:12:12 2016 +--- Stop Module: slapaf at Fri Oct 7 15:12:12 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:12:13 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 27 seconds +--- Start Module: auto at Fri Oct 7 15:12:13 2016 +*** +--- Start Module: seward at Fri Oct 7 15:12:13 2016 +--- Stop Module: seward at Fri Oct 7 15:12:14 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:12:15 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175706 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97689 0.95431 + 15 222000 02 0.06329 0.00401 + 87 22u00d ud -0.06965 0.00485 + 96 2u20d0 ud 0.07238 0.00524 + 285 220002 20 0.06641 0.00441 + 296 2ud0ud 20 -0.07394 0.00547 + 319 202020 20 0.06526 0.00426 +--- Stop Module: rasscf at Fri Oct 7 15:12:16 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:12:18 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 924 2655329 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:12:19 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:12:20 2016 +--- Stop Module: alaska at Fri Oct 7 15:12:20 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:12:21 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175604 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97681 0.95416 + 15 222000 02 -0.06331 0.00401 + 86 22u0d0 ud 0.05470 0.00299 + 97 2u200d ud 0.05380 0.00289 + 283 220020 20 -0.05502 0.00303 + 321 202002 20 -0.05402 0.00292 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175778 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97697 0.95446 + 15 222000 02 -0.06327 0.00400 + 86 22u0d0 ud -0.05529 0.00306 + 97 2u200d ud -0.05454 0.00297 + 283 220020 20 -0.05592 0.00313 + 321 202002 20 -0.05506 0.00303 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175716 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97695 0.95443 + 15 222000 02 -0.06329 0.00401 + 86 22u0d0 ud -0.05168 0.00267 + 96 2u20d0 ud -0.05047 0.00255 + 97 2u200d ud -0.05061 0.00256 + 283 220020 20 -0.05012 0.00251 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175679 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97683 0.95419 + 15 222000 02 -0.06329 0.00401 + 87 22u00d ud 0.05269 0.00278 + 96 2u20d0 ud -0.05531 0.00306 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175778 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97697 0.95446 + 15 222000 02 -0.06327 0.00400 + 86 22u0d0 ud 0.05529 0.00306 + 97 2u200d ud 0.05454 0.00297 + 283 220020 20 -0.05592 0.00313 + 321 202002 20 -0.05506 0.00303 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175604 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97681 0.95416 + 15 222000 02 -0.06331 0.00401 + 86 22u0d0 ud -0.05470 0.00299 + 97 2u200d ud -0.05380 0.00289 + 283 220020 20 -0.05502 0.00303 + 321 202002 20 -0.05402 0.00292 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175716 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97695 0.95443 + 15 222000 02 -0.06329 0.00401 + 86 22u0d0 ud 0.05168 0.00267 + 96 2u20d0 ud -0.05047 0.00255 + 97 2u200d ud 0.05061 0.00256 + 283 220020 20 -0.05012 0.00251 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175679 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97683 0.95419 + 15 222000 02 -0.06329 0.00401 + 87 22u00d ud 0.05269 0.00278 + 96 2u20d0 ud -0.05531 0.00306 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175678 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97689 0.95431 + 15 222000 02 0.06329 0.00401 + 86 22u0d0 ud 0.06521 0.00425 + 97 2u200d ud 0.06445 0.00415 + 283 220020 20 0.07057 0.00498 + 321 202002 20 0.06920 0.00479 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175678 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97689 0.95431 + 15 222000 02 0.06329 0.00401 + 86 22u0d0 ud -0.06521 0.00425 + 97 2u200d ud -0.06445 0.00415 + 283 220020 20 0.07057 0.00498 + 321 202002 20 0.06920 0.00479 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175652 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97677 0.95407 + 15 222000 02 0.06330 0.00401 + 87 22u00d ud -0.06981 0.00487 + 96 2u20d0 ud 0.07243 0.00525 + 285 220002 20 0.06683 0.00447 + 296 2ud0ud 20 -0.07447 0.00555 + 319 202020 20 0.06556 0.00430 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175725 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97701 0.95454 + 15 222000 02 0.06328 0.00400 + 87 22u00d ud -0.06948 0.00483 + 96 2u20d0 ud 0.07233 0.00523 + 285 220002 20 0.06599 0.00436 + 296 2ud0ud 20 -0.07342 0.00539 + 319 202020 20 0.06497 0.00422 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:12:45 2016 /rc=0 --- +--- Module numerical_gradient spent 24 seconds +--- Module auto spent 26 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:12:47 2016 +--- Stop Module: slapaf at Fri Oct 7 15:12:47 2016 /rc= _CONTINUE_LOOP_ --- +--- Stop Module: auto at Fri Oct 7 15:12:47 2016 /rc= _CONTINUE_LOOP_ --- +--- Module auto spent 27 seconds +--- Start Module: auto at Fri Oct 7 15:12:48 2016 +*** +--- Start Module: seward at Fri Oct 7 15:12:48 2016 +--- Stop Module: seward at Fri Oct 7 15:12:49 2016 /rc=0 --- +*** +--- Start Module: rasscf at Fri Oct 7 15:12:50 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175526 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97760 0.95570 + 15 222000 02 0.06300 0.00397 + 87 22u00d ud -0.06929 0.00480 + 96 2u20d0 ud 0.07160 0.00513 + 285 220002 20 0.06589 0.00434 + 296 2ud0ud 20 -0.07144 0.00510 + 319 202020 20 0.06292 0.00396 +--- Stop Module: rasscf at Fri Oct 7 15:12:52 2016 /rc=0 --- +*** +--- Start Module: caspt2 at Fri Oct 7 15:12:53 2016 + + Memory allocation map at Finish + --------------------- + + FldNam VarTyp ID Length iPos + - - - - - - - - - - - - - - - - - - - - - - - - - + LCI REAL 55 924 2655329 + - - - - - - - - - - - - - - - - - - - - - - - - - +--- Stop Module: caspt2 at Fri Oct 7 15:12:55 2016 /rc=0 --- +*** +--- Start Module: alaska at Fri Oct 7 15:12:56 2016 +--- Stop Module: alaska at Fri Oct 7 15:12:56 2016 /rc= _INVOKED_OTHER_MODULE_ --- +*** +--- Start Module: numerical_gradient at Fri Oct 7 15:12:57 2016 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175628 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97753 0.95556 + 15 222000 02 -0.06302 0.00397 + 87 22u00d ud 0.06935 0.00481 + 96 2u20d0 ud -0.07138 0.00509 + 285 220002 20 -0.06839 0.00468 + 296 2ud0ud 20 0.06597 0.00435 + 319 202020 20 -0.06554 0.00430 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175393 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97767 0.95584 + 15 222000 02 0.06298 0.00397 + 87 22u00d ud -0.06928 0.00480 + 96 2u20d0 ud 0.07136 0.00509 + 285 220002 20 0.06789 0.00461 + 296 2ud0ud 20 -0.06641 0.00441 + 319 202020 20 0.06489 0.00421 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175480 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97766 0.95582 + 15 222000 02 -0.06300 0.00397 + 87 22u00d ud 0.06922 0.00479 + 96 2u20d0 ud -0.07138 0.00510 + 285 220002 20 -0.06742 0.00455 + 296 2ud0ud 20 0.06705 0.00450 + 319 202020 20 -0.06456 0.00417 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175553 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97754 0.95558 + 15 222000 02 -0.06301 0.00397 + 87 22u00d ud 0.06939 0.00482 + 96 2u20d0 ud -0.07149 0.00511 + 285 220002 20 -0.06754 0.00456 + 296 2ud0ud 20 0.06841 0.00468 + 319 202020 20 -0.06453 0.00416 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175393 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97767 0.95584 + 15 222000 02 0.06298 0.00397 + 87 22u00d ud -0.06928 0.00480 + 96 2u20d0 ud 0.07136 0.00509 + 285 220002 20 0.06789 0.00461 + 296 2ud0ud 20 -0.06641 0.00441 + 319 202020 20 0.06489 0.00421 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175628 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97753 0.95556 + 15 222000 02 -0.06302 0.00397 + 87 22u00d ud 0.06935 0.00481 + 96 2u20d0 ud -0.07138 0.00509 + 285 220002 20 -0.06839 0.00468 + 296 2ud0ud 20 0.06597 0.00435 + 319 202020 20 -0.06554 0.00430 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175480 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97766 0.95582 + 15 222000 02 -0.06300 0.00397 + 87 22u00d ud 0.06922 0.00479 + 96 2u20d0 ud -0.07138 0.00510 + 285 220002 20 -0.06742 0.00455 + 296 2ud0ud 20 0.06705 0.00450 + 319 202020 20 -0.06456 0.00417 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175553 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97754 0.95558 + 15 222000 02 -0.06301 0.00397 + 87 22u00d ud 0.06939 0.00482 + 96 2u20d0 ud -0.07149 0.00511 + 285 220002 20 -0.06754 0.00456 + 296 2ud0ud 20 0.06841 0.00468 + 319 202020 20 -0.06453 0.00416 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175497 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97760 0.95570 + 15 222000 02 -0.06300 0.00397 + 87 22u00d ud 0.06951 0.00483 + 96 2u20d0 ud -0.07105 0.00505 + 285 220002 20 -0.07191 0.00517 + 296 2ud0ud 20 0.05828 0.00340 + 319 202020 20 -0.06896 0.00476 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175497 + conf/sym 111111 22 Coeff Weight + 13 222000 20 0.97760 0.95570 + 15 222000 02 -0.06300 0.00397 + 87 22u00d ud 0.06951 0.00483 + 96 2u20d0 ud -0.07105 0.00505 + 285 220002 20 -0.07191 0.00517 + 296 2ud0ud 20 0.05828 0.00340 + 319 202020 20 -0.06896 0.00476 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175579 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97748 0.95546 + 15 222000 02 0.06301 0.00397 + 87 22u00d ud -0.06946 0.00482 + 96 2u20d0 ud 0.07167 0.00514 + 285 220002 20 0.06631 0.00440 + 296 2ud0ud 20 -0.07196 0.00518 + 319 202020 20 0.06322 0.00400 + + printout of CI-coefficients larger than 0.05 for root 1 + energy= -76.175433 + conf/sym 111111 22 Coeff Weight + 13 222000 20 -0.97772 0.95594 + 15 222000 02 0.06299 0.00397 + 87 22u00d ud -0.06911 0.00478 + 96 2u20d0 ud 0.07155 0.00512 + 285 220002 20 0.06547 0.00429 + 296 2ud0ud 20 -0.07091 0.00503 + 319 202020 20 0.06261 0.00392 + gradient set to Zero + gradient set to Zero + gradient set to Zero +--- Stop Module: numerical_gradient at Fri Oct 7 15:13:17 2016 /rc=0 --- +--- Module numerical_gradient spent 20 seconds +--- Module auto spent 22 seconds +*** +--- Start Module: slapaf at Fri Oct 7 15:13:18 2016 + + Numerical differentiation is finished! + + Observe that the harmonic oscillator analysis is only valid at stationary poin + ts! + + Note that rotational and translation degrees have been automatically removed. + + + Harmonic frequencies in cm-1 + + IR Intensities in km/mol + + 1 2 3 + + Freq. 1622.52 3783.94 3915.49 + + Intensity: 0.706E+02 0.236E+02 0.184E+03 + + H1 y 0.41053 -0.57235 0.53561 + H1 z 0.53937 0.38688 -0.41605 + H2 y -0.41053 0.57235 0.53561 + H2 z 0.53937 0.38688 0.41604 + O y 0.00000 0.00000 -0.06750 + O z -0.06797 -0.04875 0.00000 + + + +--- Stop Module: slapaf at Fri Oct 7 15:13:19 2016 /rc=0 --- +--- Stop Module: auto at Fri Oct 7 15:13:19 2016 /rc=0 --- +--- Module auto spent 23 seconds + + Happy landing! + +--- Stop Module: auto at Fri Oct 7 15:13:19 2016 /rc=0 --- +--- Module auto spent 23 seconds