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