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 ---