************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Mon Jan 27 10:21:01 2020 Host name : nazare028.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 *CCEXCI .NCCEXCI 1 1 1 1 1 1 1 1 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.11448811 Isotope 1 6 : 0.00000000 0.00000000 -1.48551189 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4855118867 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.978754 0.000000 1.000000 0.000000 IC 12.978754 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38938.95 MHz ( 1.298863 cm-1) @ Nuclear repulsion energy : 18.461538461538 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00283359 0.00720226 0.02402414 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 3.83 seconds Total CPU time used in HERMIT: 4.14 seconds Total wall time used in HERMIT: 1.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 1 1 1 1 NCCEXCI for triplet: 1 1 1 1 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682953 -11.341883 -1.472234 -0.804846 -0.495529 -0.207457 Huckel EWMO eigenvalues for symmetry : 2 -0.676534 -0.346566 Huckel EWMO eigenvalues for symmetry : 3 -0.676534 -0.346566 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Mon Jan 27 10:21:02 2020 Host name : nazare028.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.10 seconds WALL time used in FORMSUP is 0.52 seconds @ 1 -112.470397787 2.07D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.003048 @ MULPOP C 0.65; O -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.632185421 9.21D-01 -1.62D-01 5 1 1 0 Virial theorem: -V/T = 2.013945 @ MULPOP C 0.16; O -0.16; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.666320812 4.17D-01 -3.41D-02 5 1 1 0 Virial theorem: -V/T = 2.003784 @ MULPOP C 0.47; O -0.47; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.673862466 6.18D-02 -7.54D-03 5 1 1 0 Virial theorem: -V/T = 2.007871 @ MULPOP C 0.38; O -0.38; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.674398998 2.26D-02 -5.37D-04 5 1 1 0 Virial theorem: -V/T = 2.007733 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 6 -112.674511626 1.31D-02 -1.13D-04 5 1 1 0 Virial theorem: -V/T = 2.007688 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 7 -112.674536655 1.76D-03 -2.50D-05 5 1 1 0 Virial theorem: -V/T = 2.007717 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 8 -112.674537257 2.55D-04 -6.02D-07 5 1 1 0 Virial theorem: -V/T = 2.007720 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 9 -112.674537268 2.32D-05 -1.03D-08 5 1 1 0 Virial theorem: -V/T = 2.007719 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 10 -112.674537268 3.80D-06 -7.93D-11 5 1 1 0 Virial theorem: -V/T = 2.007719 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 11 -112.674537268 6.43D-07 -1.14D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.674537267822 6.43D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.66143428 -11.45989334 -1.37099790 -0.79234070 -0.56268081 0.19196754 0.20449200 0.43625489 0.48951666 0.55394369 0.71208220 0.80109107 0.91227135 1.22113910 1.27786950 1.55406384 1.70170557 1.86571562 2.00218530 2.04552496 2.10902247 2.49958794 2.69702961 3.48245244 3.63018501 2 B1 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392 0.97288344 1.55088613 1.81424717 1.84689604 2.00330639 2.26539827 2.64065381 3.42253610 3.88081379 4.07423662 4.11829435 4.80088767 5.08954527 6.14511487 6.17704844 6.43367566 3 B2 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392 0.97288344 1.55088613 1.81424717 1.84689604 2.00330639 2.26539827 2.64065381 3.42253610 3.88081379 4.07423662 4.11829435 4.80088767 5.08954527 6.14511487 6.17704844 6.43367566 4 A2 0.55394369 1.27786950 1.70170557 2.04552496 3.63018501 3.80207300 4.19578638 5.01616097 5.57994007 6.24674861 7.36294394 9.30999395 9.76310116 11.71617821 12.12373719 21.49956678 E(LUMO) : 0.05103221 au (symmetry 2) - E(HOMO) : -0.55017752 au (symmetry 3) ------------------------------------------ gap : 0.60120973 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.266 0.812 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.674537267822 @ Nuclear repulsion: 18.461538461538 @ Electronic energy: -131.136075729360 @ Final gradient norm: 0.000000642646 Date and time (Linux) : Mon Jan 27 10:21:03 2020 Host name : nazare028.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 27Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0023 -0.0069 -0.0043 0.0011 -0.0120 0.0040 2 C :s 0.0000 0.0076 0.3391 0.7715 0.4623 0.2370 -0.2478 3 C :s 0.0007 0.0052 0.0112 0.0229 -0.0378 1.3652 -0.3558 4 C :s -0.0031 -0.0140 -0.0716 -0.0233 0.1116 -0.2737 -0.7143 5 C :s -0.0001 -0.0058 -0.0666 -0.1248 0.1882 -6.5041 0.0736 6 C :pz 0.0002 0.0178 0.2234 0.0388 -0.7055 -0.1912 -0.0539 7 C :pz -0.0003 -0.0096 0.0006 0.0016 0.0032 0.1596 -0.2194 8 C :pz -0.0014 -0.0109 -0.0861 -0.0369 0.1130 -1.0918 0.5457 9 C :pz -0.0001 -0.0044 -0.0474 -0.0346 0.1131 -0.7072 -2.3469 10 C :dxx -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148 11 C :dyy -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148 12 C :dzz 0.0003 -0.0016 0.0049 0.0049 -0.0016 -0.0186 -0.0072 13 C :dxx 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402 14 C :dyy 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402 15 C :dzz -0.0017 0.0073 0.0079 -0.0044 -0.0263 0.2668 0.0051 16 C :dxx 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401 17 C :dyy 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401 18 C :dzz -0.0003 0.0012 0.0031 0.0060 -0.0079 0.7204 -0.6749 22 C :fxxz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010 23 C :fyyz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010 24 C :fzzz -0.0002 0.0008 0.0053 0.0012 -0.0035 0.0513 -0.1543 26 C :g500 -0.0001 -0.0005 -0.0002 0.0005 0.0016 -0.0113 0.0135 30 C :g500 0.0002 -0.0006 0.0006 0.0011 0.0007 -0.0086 -0.0118 31 O :s 1.0018 -0.0001 -0.0087 -0.0002 0.0014 0.0182 0.0264 32 O :s 0.0064 0.0004 0.8439 -0.4197 0.0648 0.2253 0.3080 33 O :s 0.0003 -0.0005 0.0063 -0.0052 0.0012 -0.2361 -0.3477 34 O :s -0.0024 -0.0005 -0.0146 -0.0106 0.0047 -0.2217 -0.3130 35 O :s -0.0022 0.0007 -0.0448 -0.0695 0.0065 2.9538 4.5989 36 O :pz -0.0097 -0.0003 -0.1311 -0.5252 0.5636 0.0142 -0.1660 37 O :pz 0.0070 -0.0006 0.0065 0.0073 -0.0027 -0.0275 0.0207 38 O :pz -0.0013 0.0022 -0.0291 0.0034 -0.0039 0.0262 -0.1748 39 O :pz 0.0020 -0.0000 0.0191 0.0289 0.0190 -0.6383 -1.1962 40 O :dxx -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106 41 O :dyy -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106 43 O :dxx 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195 44 O :dyy 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195 45 O :dzz 0.0015 -0.0002 0.0003 0.0059 -0.0032 -0.0263 -0.0474 46 O :dxx 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493 47 O :dyy 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493 48 O :dzz 0.0011 -0.0003 0.0150 0.0121 -0.0152 -0.1234 -0.1854 52 O :fxxz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011 53 O :fyyz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011 54 O :fzzz 0.0003 -0.0003 0.0012 -0.0011 0.0028 -0.0279 -0.0160 Orbital 8 9 10 11 12 13 14 1 C :s -0.0034 0.0039 -0.0000 -0.0009 -0.0642 -0.0162 0.0362 2 C :s 0.1550 0.3302 -0.0000 0.0003 -0.9281 -0.0196 0.2174 3 C :s -0.2142 0.4547 0.0000 -0.1375 3.5279 0.4426 -0.2468 4 C :s 3.0140 -1.1939 0.0000 1.6925 -2.9092 0.0085 -3.9908 5 C :s -0.7987 -1.9195 -0.0000 4.0095 -7.2527 0.7922 -1.0283 6 C :pz 0.3005 0.7014 -0.0000 0.0237 0.0839 1.0506 0.6558 7 C :pz -1.1010 -0.2740 0.0000 -0.8222 -0.1325 0.9377 5.2155 8 C :pz 6.3591 0.4248 -0.0000 4.4499 0.5375 -3.3466 -24.3117 9 C :pz -0.6338 -1.6945 0.0000 2.0473 -0.1942 1.8144 -0.8390 10 C :dxx 0.0169 0.0195 0.2019 0.0092 -0.0318 -0.0895 0.0576 11 C :dyy 0.0169 0.0195 -0.2019 0.0092 -0.0318 -0.0895 0.0576 12 C :dzz -0.0076 -0.0472 0.0000 -0.0088 -0.0823 0.1679 -0.2206 13 C :dxx -0.1189 -0.0061 -1.0440 -0.0774 0.6109 0.5510 -0.4186 14 C :dyy -0.1189 -0.0061 1.0440 -0.0774 0.6109 0.5510 -0.4186 15 C :dzz 0.1224 0.2096 0.0000 0.1216 0.9040 -0.8774 1.1301 16 C :dxx 0.1906 0.3820 0.6493 0.0287 2.1560 -0.1546 -0.2959 17 C :dyy 0.1906 0.3820 -0.6493 0.0287 2.1560 -0.1546 -0.2959 18 C :dzz 0.9999 -0.6875 0.0000 0.5204 1.8703 1.6341 -3.3975 19 C :fxxz -0.0234 -0.0088 -0.0002 -0.0202 0.0007 0.0279 0.1006 20 C :fyyz -0.0234 -0.0088 0.0002 -0.0202 0.0007 0.0279 0.1006 21 C :fzzz -0.0161 -0.0108 0.0000 -0.0004 0.0059 0.0132 0.0919 22 C :fxxz -0.5438 -0.0896 0.0055 -0.3475 -0.0266 0.4132 2.2967 23 C :fyyz -0.5438 -0.0896 -0.0055 -0.3475 -0.0266 0.4132 2.2967 24 C :fzzz -0.4068 -0.2183 0.0000 -0.2851 -0.0445 0.5255 2.0978 25 C :g500 0.0063 0.0092 0.0972 0.0052 -0.0029 -0.0424 0.0329 26 C :g500 0.0126 0.0183 0.0000 0.0103 -0.0059 -0.0848 0.0657 27 C :g500 0.0005 -0.0078 0.0973 -0.0067 -0.0289 0.0365 -0.0697 28 C :g500 0.0063 0.0092 -0.0972 0.0052 -0.0029 -0.0424 0.0329 29 C :g500 0.0005 -0.0078 -0.0973 -0.0067 -0.0289 0.0365 -0.0697 30 C :g500 0.0071 -0.0285 -0.0000 0.0006 -0.0293 0.0937 -0.1370 31 O :s 0.0406 -0.0030 0.0000 -0.1298 0.0050 -0.0183 -0.0101 32 O :s -0.0650 -0.2071 -0.0000 -0.1568 0.0141 -0.1488 -0.1318 33 O :s -0.2241 -0.1403 -0.0000 1.6873 -0.0529 0.3134 -0.4318 34 O :s -0.5252 0.0220 0.0000 2.1093 0.0244 0.0368 -0.3374 35 O :s -1.5915 3.3134 0.0000 -15.5465 -0.1549 -5.0999 13.3258 36 O :pz -0.0520 0.5963 -0.0000 -0.0761 -0.1954 0.5379 -0.4184 37 O :pz 0.1674 0.0873 0.0000 0.2062 0.1686 -0.7137 0.8924 38 O :pz -0.5753 -0.4717 -0.0000 -0.6617 -0.7844 3.0694 -3.7332 39 O :pz 2.9610 -1.0983 -0.0000 3.5639 0.9840 0.0503 -4.0414 40 O :dxx -0.0124 -0.0041 0.0040 0.0537 0.0001 0.0058 -0.0071 41 O :dyy -0.0124 -0.0041 -0.0040 0.0537 0.0001 0.0058 -0.0071 42 O :dzz -0.0215 0.0065 -0.0000 0.0485 -0.0052 0.0057 0.0224 43 O :dxx -0.0327 -0.0053 -0.0064 0.1065 -0.0074 0.0205 -0.0181 44 O :dyy -0.0327 -0.0053 0.0064 0.1065 -0.0074 0.0205 -0.0181 45 O :dzz 0.0473 -0.0351 -0.0000 0.1684 0.0060 0.0458 -0.1328 46 O :dxx -0.1787 -0.1616 0.0224 1.6539 -0.0265 0.2391 -0.4334 47 O :dyy -0.1787 -0.1616 -0.0224 1.6539 -0.0265 0.2391 -0.4334 48 O :dzz -0.5926 0.1531 -0.0000 1.3762 -0.0840 0.2173 0.0286 49 O :fxxz 0.0101 -0.0021 -0.0010 0.0042 0.0036 -0.0129 0.0140 50 O :fyyz 0.0101 -0.0021 0.0010 0.0042 0.0036 -0.0129 0.0140 52 O :fxxz 0.1056 0.0152 0.0001 0.0789 0.0633 -0.2786 0.3340 53 O :fyyz 0.1056 0.0152 -0.0001 0.0789 0.0633 -0.2786 0.3340 54 O :fzzz 0.1618 -0.0120 0.0000 0.1184 0.0819 -0.2837 0.2322 55 O :g500 -0.0027 -0.0019 0.0011 0.0190 -0.0004 0.0036 -0.0052 56 O :g500 -0.0053 -0.0039 -0.0000 0.0380 -0.0008 0.0072 -0.0104 57 O :g500 -0.0077 -0.0001 0.0014 0.0369 0.0013 0.0018 -0.0005 58 O :g500 -0.0027 -0.0019 -0.0011 0.0190 -0.0004 0.0036 -0.0052 59 O :g500 -0.0077 -0.0001 -0.0014 0.0369 0.0013 0.0018 -0.0005 60 O :g500 -0.0106 0.0035 -0.0000 0.0141 -0.0017 -0.0019 0.0190 Orbital 15 10 C :dxx 0.0524 11 C :dyy -0.0524 13 C :dxx -0.2944 14 C :dyy 0.2944 16 C :dxx 0.2284 17 C :dyy -0.2284 19 C :fxxz 0.0103 20 C :fyyz -0.0103 22 C :fxxz -0.0913 23 C :fyyz 0.0913 25 C :g500 0.0250 27 C :g500 0.0282 28 C :g500 -0.0250 29 C :g500 -0.0282 40 O :dxx -0.0390 41 O :dyy 0.0390 43 O :dxx 0.1193 44 O :dyy -0.1193 46 O :dxx -0.5129 47 O :dyy 0.5129 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865 2 C :px -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846 3 C :px 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136 4 C :px 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777 5 C :dxz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281 6 C :dxz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865 7 C :dxz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362 8 C :fxxx -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 9 C :fxyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 10 C :fxzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079 11 C :fxxx -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 12 C :fxyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 13 C :fxzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388 14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490 17 O :px -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908 18 O :px 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609 19 O :px 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139 20 O :px -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457 21 O :dxz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560 22 O :dxz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292 23 O :dxz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520 24 O :fxxx -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 25 O :fxyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 26 O :fxzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025 27 O :fxxx -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 28 O :fxyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 29 O :fxzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393 Orbital 8 9 10 11 1 C :px -0.0858 -0.0000 -0.0136 1.0239 2 C :px 0.1383 0.0000 -0.1221 -2.5205 3 C :px -0.7988 0.0000 0.3194 11.6651 4 C :px -0.1120 0.0000 -0.5435 -1.3260 5 C :dxz 0.7697 -0.0000 -0.6041 0.0298 6 C :dxz -4.6462 0.0000 3.7633 -0.1129 7 C :dxz 0.6542 -0.0000 -1.0313 -0.0158 8 C :fxxx 0.0082 0.0230 -0.0064 -0.0948 9 C :fxyy 0.0082 -0.0691 -0.0064 -0.0948 10 C :fxzz -0.0030 -0.0000 0.0399 -0.1018 11 C :fxxx 0.0907 -0.2144 0.0875 -1.6969 12 C :fxyy 0.0907 0.6431 0.0875 -1.6969 13 C :fxzz 0.1112 -0.0000 -0.4883 -1.6646 14 C :g500 0.3977 -0.0008 -0.3048 0.0128 15 C :g500 0.3977 0.0024 -0.3048 0.0128 16 C :g500 0.3882 -0.0000 -0.3341 0.0042 17 O :px 0.5328 0.0000 0.4251 0.1047 18 O :px 2.6349 -0.0000 2.5823 0.5493 19 O :px -9.7300 0.0000 -9.4161 -1.9604 20 O :px 1.0642 -0.0000 1.5035 0.2550 21 O :dxz -0.0214 -0.0000 0.0170 -0.0005 22 O :dxz 0.0535 0.0000 -0.0532 0.0255 23 O :dxz -0.6550 -0.0000 -0.0486 -0.1387 24 O :fxxx 0.0432 0.0011 0.0432 0.0079 25 O :fxyy 0.0432 -0.0033 0.0432 0.0079 26 O :fxzz 0.0391 -0.0000 0.0297 0.0029 27 O :fxxx 1.1195 -0.0097 1.0769 0.2134 28 O :fxyy 1.1195 0.0290 1.0769 0.2134 29 O :fxzz 1.1278 -0.0000 1.2235 0.2473 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865 2 C :py -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846 3 C :py 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136 4 C :py 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777 5 C :dyz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281 6 C :dyz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865 7 C :dyz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362 8 C :fxxy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 9 C :fyyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 10 C :fyzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079 11 C :fxxy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 12 C :fyyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 13 C :fyzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388 14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490 17 O :py -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908 18 O :py 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609 19 O :py 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139 20 O :py -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457 21 O :dyz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560 22 O :dyz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292 23 O :dyz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520 24 O :fxxy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 25 O :fyyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 26 O :fyzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025 27 O :fxxy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 28 O :fyyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 29 O :fyzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393 Orbital 8 9 10 11 1 C :py -0.0858 -0.0000 -0.0136 1.0239 2 C :py 0.1383 0.0000 -0.1221 -2.5205 3 C :py -0.7988 -0.0000 0.3194 11.6651 4 C :py -0.1120 0.0000 -0.5435 -1.3260 5 C :dyz 0.7697 -0.0000 -0.6041 0.0298 6 C :dyz -4.6462 0.0000 3.7633 -0.1129 7 C :dyz 0.6542 -0.0000 -1.0313 -0.0158 8 C :fxxy 0.0082 -0.0691 -0.0064 -0.0948 9 C :fyyy 0.0082 0.0230 -0.0064 -0.0948 10 C :fyzz -0.0030 0.0000 0.0399 -0.1018 11 C :fxxy 0.0907 0.6431 0.0875 -1.6969 12 C :fyyy 0.0907 -0.2144 0.0875 -1.6969 13 C :fyzz 0.1112 0.0000 -0.4883 -1.6646 14 C :g500 0.3977 0.0024 -0.3048 0.0128 15 C :g500 0.3977 -0.0008 -0.3048 0.0128 16 C :g500 0.3882 -0.0000 -0.3341 0.0042 17 O :py 0.5328 0.0000 0.4251 0.1047 18 O :py 2.6349 -0.0000 2.5823 0.5493 19 O :py -9.7300 0.0000 -9.4161 -1.9604 20 O :py 1.0642 0.0000 1.5035 0.2550 21 O :dyz -0.0214 0.0000 0.0170 -0.0005 22 O :dyz 0.0535 -0.0000 -0.0532 0.0255 23 O :dyz -0.6550 -0.0000 -0.0486 -0.1387 24 O :fxxy 0.0432 -0.0033 0.0432 0.0079 25 O :fyyy 0.0432 0.0011 0.0432 0.0079 26 O :fyzz 0.0391 -0.0000 0.0297 0.0029 27 O :fxxy 1.1195 0.0290 1.0769 0.2134 28 O :fyyy 1.1195 -0.0097 1.0769 0.2134 29 O :fyzz 1.1278 -0.0000 1.2235 0.2473 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4039 -0.1048 1.1547 0.0991 -1.1014 -2.4510 -0.1998 2 C :dxy 2.0881 0.5888 -6.9633 -0.5880 4.8045 11.2518 0.8915 3 C :dxy -1.2985 -0.4567 1.2060 0.2863 -0.4666 -0.9710 -0.2757 4 C :fxyz 0.0005 -0.0206 -0.0001 -0.1089 0.0506 -0.0415 -0.0146 5 C :fxyz -0.0110 0.1827 -0.0380 1.1137 -0.3569 0.2372 -0.2336 6 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938 7 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938 8 C :g500 -0.1945 -0.0563 0.5970 0.0506 -0.4226 -1.2559 -0.1019 9 O :dxy -0.0080 0.0781 0.0098 -0.0166 -0.0162 -0.0030 -0.0217 10 O :dxy 0.0127 -0.2385 -0.0499 0.0395 0.3317 -0.0575 -0.9256 11 O :dxy -0.0448 1.0258 0.0598 -0.6316 -0.0403 -0.0483 0.8737 12 O :fxyz 0.0019 -0.0014 -0.0033 -0.0003 0.0682 -0.0385 0.0293 13 O :fxyz -0.0002 0.0021 0.0335 -0.0343 -0.8430 0.5344 -0.3626 14 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386 15 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386 16 O :g500 -0.0027 0.0140 0.0025 -0.0055 -0.0022 -0.0069 -0.0446 Orbital 8 9 10 1 C :dxy -0.0000 0.2384 -0.0342 2 C :dxy 0.0000 -1.1527 0.1398 3 C :dxy -0.0000 -0.0055 0.0704 4 C :fxyz -0.0000 -0.2172 -1.1748 5 C :fxyz 0.0000 -0.2007 0.6959 6 C :g500 -0.2886 0.2215 -0.0418 7 C :g500 0.2886 0.2215 -0.0418 8 C :g500 -0.0000 -0.5496 0.1725 9 O :dxy 0.0000 0.0325 0.0353 10 O :dxy -0.0000 -0.0242 -0.0954 11 O :dxy 0.0000 0.2508 -0.2514 12 O :fxyz 0.0000 0.0367 -0.0045 13 O :fxyz 0.0000 -0.5961 0.1824 14 O :g500 -0.0026 0.0207 0.0206 15 O :g500 0.0026 0.0207 0.0206 16 O :g500 0.0000 -0.0541 -0.0087 Total CPU time used in SIRIUS : 2.37 seconds Total wall time used in SIRIUS : 0.84 seconds Date and time (Linux) : Mon Jan 27 10:21:03 2020 Host name : nazare028.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.1694778038417439 Iter. 1: Coupled cluster CC2 energy : -113.1667615058444625 Iter. 2: Coupled cluster CC2 energy : -113.1848728677479414 Iter. 3: Coupled cluster CC2 energy : -113.1970497459593616 Iter. 4: Coupled cluster CC2 energy : -113.1968807849425787 Iter. 5: Coupled cluster CC2 energy : -113.1965940346172346 Iter. 6: Coupled cluster CC2 energy : -113.1967028886110000 Iter. 7: Coupled cluster CC2 energy : -113.1967088712324170 Iter. 8: Coupled cluster CC2 energy : -113.1966993405781068 Iter. 9: Coupled cluster CC2 energy : -113.1966995242205343 Iter. 10: Coupled cluster CC2 energy : -113.1966993922090552 Iter. 11: Coupled cluster CC2 energy : -113.1966995092649313 Iter. 12: Coupled cluster CC2 energy : -113.1966994321766293 Iter. 13: Coupled cluster CC2 energy : -113.1966994465972931 Iter. 14: Coupled cluster CC2 energy : -113.1966994379442184 CC2 energy converged to within 0.10D-07 is -113.196699437944 Final 2-norm of the CC vector function: 9.04404694D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6745372678 Total MP2 energy: -113.1694778038 Total CC2 energy: -113.1966994379 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558875546 6.9630545616 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.940811883385649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1022 % Double Excitation Contribution : 5.8978 % ||T1||/||T2|| : 3.9944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.663644 | | 3 3 | 1 1 | 307 | | -0.663650 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101200 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.055986 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101200 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.055986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048571 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1954540838 5.3185761697 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.001245354142242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4550 % Double Excitation Contribution (+/-): 0.9087 % / 0.6362 % ||T1||/||T2|| : 7.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.673651 | | 3 3 | 1 1 | 307 | | 0.673502 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024859 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2432678422 6.6196547207 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.953431595719024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3824 % Double Excitation Contribution : 5.6176 % ||T1||/||T2|| : 4.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.934154 | | 2 1 | 2 5 | 126 | | -0.207223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.072162 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094787 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.113344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194301 Printed all double excitations greater than 0.047403 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855863954 5.0500627081 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.011113042592498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8410 % Double Excitation Contribution (+/-): 0.3382 % / 0.8208 % ||T1||/||T2|| : 9.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.948714 | | 2 1 | 2 5 | 126 | | -0.244397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.030571 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039964 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.021707 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.030347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021532 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2432678422 6.6196547207 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.953431595719024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3824 % Double Excitation Contribution : 5.6176 % ||T1||/||T2|| : 4.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.934154 | | 3 1 | 2 5 | 126 | | -0.207223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.072162 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.113344 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.094787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194301 Printed all double excitations greater than 0.047403 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1855863954 5.0500627081 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.011113042592484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8410 % Double Excitation Contribution (+/-): 0.3382 % / 0.8208 % ||T1||/||T2|| : 9.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.948714 | | 3 1 | 2 5 | 126 | | -0.244397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.030347 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.021707 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039964 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.030571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021532 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449635570 6.6657974667 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.951735880953635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2452 % Double Excitation Contribution : 6.7548 % ||T1||/||T2|| : 3.7154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.660093 | | 3 2 | 1 1 | 81 | | -0.660029 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.090172 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.090175 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.090175 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.090173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2222354638 6.0473345896 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.974463974177098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1931 % Double Excitation Contribution (+/-): 0.3500 % / 1.4569 % ||T1||/||T2|| : 7.3719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.675521 | | 3 2 | 1 1 | 81 | | 0.675718 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038472 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038455 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042229 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198185 Printed all double excitations greater than 0.026884 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1966994379442184 Iter. 1: Coupled cluster CCSD energy : -113.1279668671542993 Iter. 2: Coupled cluster CCSD energy : -113.1499119591097156 Iter. 3: Coupled cluster CCSD energy : -113.1568403281776227 Iter. 4: Coupled cluster CCSD energy : -113.1569544700057577 Iter. 5: Coupled cluster CCSD energy : -113.1568003630866173 Iter. 6: Coupled cluster CCSD energy : -113.1566079525480575 Iter. 7: Coupled cluster CCSD energy : -113.1565143734209613 Iter. 8: Coupled cluster CCSD energy : -113.1565115518839661 Iter. 9: Coupled cluster CCSD energy : -113.1565052247218972 Iter. 10: Coupled cluster CCSD energy : -113.1565068619528915 Iter. 11: Coupled cluster CCSD energy : -113.1565057147091409 Iter. 12: Coupled cluster CCSD energy : -113.1565056722224796 Iter. 13: Coupled cluster CCSD energy : -113.1565056092132835 Iter. 14: Coupled cluster CCSD energy : -113.1565056163139786 CCSD energy converged to within 0.10D-07 is -113.156505616314 Final 2-norm of the CC vector function: 3.17526965D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6745372678 Total RSTAR energy: -113.1966994379 Total CCSD energy: -113.1565056163 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2242922829 6.1033034853 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.932213333413017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6551 % Double Excitation Contribution : 7.3449 % ||T1||/||T2|| : 3.5518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.658184 | | 3 3 | 1 1 | 307 | | -0.658183 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.117100 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061316 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.117100 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192515 Printed all double excitations greater than 0.054203 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1682614428 4.5786267675 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.988244173524791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6374 % Double Excitation Contribution (+/-): 0.6699 % / 0.6927 % ||T1||/||T2|| : 8.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.673975 | | 3 3 | 1 1 | 307 | | 0.673878 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.056864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023346 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2361531447 6.4260539532 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.920352471599159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5809 % Double Excitation Contribution : 5.4191 % ||T1||/||T2|| : 4.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.933844 | | 2 1 | 2 5 | 126 | | -0.216209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.071504 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071450 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.104293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046558 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1739945655 4.7346329734 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.982511050772942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.2137 % / 0.9816 % ||T1||/||T2|| : 9.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.945935 | | 2 1 | 2 5 | 126 | | -0.253639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.022837 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037329 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2361531447 6.4260539532 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.920352471599131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5809 % Double Excitation Contribution : 5.4191 % ||T1||/||T2|| : 4.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.933844 | | 3 1 | 2 5 | 126 | | -0.216209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.071504 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.104293 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046558 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1739945655 4.7346329734 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.982511050772928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.2137 % / 0.9816 % ||T1||/||T2|| : 9.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.945935 | | 3 1 | 2 5 | 126 | | -0.253639 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.037329 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023609 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.022837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2202869623 5.9943131664 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.936218654059303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6658 % Double Excitation Contribution : 7.3342 % ||T1||/||T2|| : 3.5545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.657981 | | 3 2 | 1 1 | 81 | | -0.657908 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096620 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096633 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096634 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.192526 Printed all double excitations greater than 0.054164 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1967712526 5.3544181554 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.959734363734356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2896 % Double Excitation Contribution (+/-): 0.2207 % / 1.4897 % ||T1||/||T2|| : 7.5806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.675834 | | 3 2 | 1 1 | 81 | | 0.676013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034350 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034339 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044263 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026157 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1565056163139786 Iter. 1: Coupled cluster CC3 energy : -113.1965466950307331 Iter. 2: Coupled cluster CC3 energy : -113.1916219062782716 Iter. 3: Coupled cluster CC3 energy : -113.1931713868454921 Iter. 4: Coupled cluster CC3 energy : -113.1940284986359018 Iter. 5: Coupled cluster CC3 energy : -113.1939857878798819 Iter. 6: Coupled cluster CC3 energy : -113.1940212195079027 Iter. 7: Coupled cluster CC3 energy : -113.1940314873037181 Iter. 8: Coupled cluster CC3 energy : -113.1940304020586154 Iter. 9: Coupled cluster CC3 energy : -113.1940305755867371 Iter. 10: Coupled cluster CC3 energy : -113.1940304896938301 Iter. 11: Coupled cluster CC3 energy : -113.1940305470666885 Iter. 12: Coupled cluster CC3 energy : -113.1940305903814874 Iter. 13: Coupled cluster CC3 energy : -113.1940305883183839 CC3 energy converged to within 0.10D-07 is -113.194030588318 Final 2-norm of the CC vector function: 8.91292748D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6745372678 Total RSTAR energy: -113.1565056163 Total CC3 energy: -113.1940305883 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.224292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2310125119 6.2861702180 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.963018076439766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0724 % Double Excitation Contribution : 9.9276 % ||T1||/||T2|| : 3.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.649370 | | 3 3 | 1 1 | 307 | | -0.649370 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.142984 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.081065 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.142984 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.081065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.189813 Printed all double excitations greater than 0.063016 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230981 6.285312 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.963049599644833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0594 % Double Excitation Contribution : 9.9406 % ||T1||/||T2|| : 3.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.649325 | | 3 3 | 1 1 | 307 | | -0.649325 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.143120 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.081154 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.143120 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.081154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.189799 Printed all double excitations greater than 0.063057 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.168261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808922869 4.9223295204 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.013138301384501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0582 % Double Excitation Contribution (+/-): 1.1201 % / 0.8217 % ||T1||/||T2|| : 7.1062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.672546 | | 3 3 | 1 1 | 307 | | 0.672481 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.079084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027870 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180902 4.922592 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -113.013128653776505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0516 % Double Excitation Contribution (+/-): 1.1260 % / 0.8224 % ||T1||/||T2|| : 7.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.672522 | | 3 3 | 1 1 | 307 | | 0.672464 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.079358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027917 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.236153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2359838265 6.4214465699 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.958046761831739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5876 % Double Excitation Contribution : 7.4124 % ||T1||/||T2|| : 3.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.928677 | | 2 1 | 2 5 | 126 | | -0.199632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096022 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.133674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.054451 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235985 6.421471 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.958045882045852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5876 % Double Excitation Contribution : 7.4124 % ||T1||/||T2|| : 3.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.928677 | | 2 1 | 2 5 | 126 | | -0.199632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096022 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.133674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.054451 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.173995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1744192108 4.7461881577 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.019611377555719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2586 % Double Excitation Contribution (+/-): 0.3121 % / 1.4293 % ||T1||/||T2|| : 7.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.944713 | | 2 1 | 2 5 | 126 | | -0.239759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.031880 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049555 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.027368 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174418 4.746144 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -113.019613013096020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2586 % Double Excitation Contribution (+/-): 0.3121 % / 1.4293 % ||T1||/||T2|| : 7.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.944713 | | 2 1 | 2 5 | 126 | | -0.239759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.031880 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049555 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.027368 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.236153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2359838265 6.4214465699 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.958046761831739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5876 % Double Excitation Contribution : 7.4124 % ||T1||/||T2|| : 3.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.928677 | | 3 1 | 2 5 | 126 | | -0.199632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.133674 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.054451 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235985 6.421471 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.958045882045852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5876 % Double Excitation Contribution : 7.4124 % ||T1||/||T2|| : 3.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.928677 | | 3 1 | 2 5 | 126 | | -0.199632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.079401 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.133674 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.054451 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.173995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1744192108 4.7461881577 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.019611377555719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2586 % Double Excitation Contribution (+/-): 0.3121 % / 1.4293 % ||T1||/||T2|| : 7.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.944713 | | 3 1 | 2 5 | 126 | | -0.239759 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049555 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037518 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.031880 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.027368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174418 4.746144 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -113.019613013096020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2586 % Double Excitation Contribution (+/-): 0.3121 % / 1.4293 % ||T1||/||T2|| : 7.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.944713 | | 3 1 | 2 5 | 126 | | -0.239759 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049555 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037518 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.031880 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.027368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.220287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270545262 6.1784679502 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.966976062074139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1412 % Double Excitation Contribution : 10.8588 % ||T1||/||T2|| : 2.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.645635 | | 3 2 | 1 1 | 81 | | -0.645566 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.124882 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.124896 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.124897 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.124881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.188829 Printed all double excitations greater than 0.065905 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227029 6.177783 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.967001223485369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1225 % Double Excitation Contribution : 10.8775 % ||T1||/||T2|| : 2.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.645563 | | 3 2 | 1 1 | 81 | | -0.645495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.125025 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.125039 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.125040 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.125024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.188809 Printed all double excitations greater than 0.065962 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.196771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070417882 5.6338936471 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.986988800085030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4785 % Double Excitation Contribution (+/-): 0.2542 % / 2.2673 % ||T1||/||T2|| : 6.2176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.673514 | | 3 2 | 1 1 | 81 | | 0.673660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045879 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045868 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059550 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031759 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207029 5.633556 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.987001191708785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4713 % Double Excitation Contribution (+/-): 0.2544 % / 2.2743 % ||T1||/||T2|| : 6.2086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.673493 | | 3 2 | 1 1 | 81 | | 0.673630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045985 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045975 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059681 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031804 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6745372678 Total MP2 energy: -113.1694778038 Total CC2 energy: -113.1966994379 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2558876 | 6.96305 | 56160.826 | 94.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1954541 | 5.31858 | 42897.213 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2432678 | 6.61965 | 53391.120 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1855864 | 5.05006 | 40731.505 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2432678 | 6.61965 | 53391.120 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1855864 | 5.05006 | 40731.505 | 98.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2449636 | 6.66580 | 53763.286 | 93.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2222355 | 6.04733 | 48775.046 | 98.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9408118834 1 ^3A1 -113.0012453541 1 ^1B1 -112.9534315957 1 ^3B1 -113.0111130426 1 ^1B2 -112.9534315957 1 ^3B2 -113.0111130426 1 ^1A2 -112.9517358810 1 ^3A2 -112.9744639742 Total SCF energy: -112.6745372678 Total RSTAR energy: -113.1966994379 Total CCSD energy: -113.1565056163 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2242923 | 6.10330 | 49226.466 | 92.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1682614 | 4.57863 | 36929.118 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2361531 | 6.42605 | 51829.624 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1739946 | 4.73463 | 38187.393 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2361531 | 6.42605 | 51829.624 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1739946 | 4.73463 | 38187.393 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2202870 | 5.99431 | 48347.399 | 92.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1967713 | 5.35442 | 43186.298 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9322133334 1 ^3A1 -112.9882441735 1 ^1B1 -112.9203524716 1 ^3B1 -112.9825110508 1 ^1B2 -112.9203524716 1 ^3B2 -112.9825110508 1 ^1A2 -112.9362186541 1 ^3A2 -112.9597343637 Total SCF energy: -112.6745372678 Total RSTAR energy: -113.1565056163 Total CC3 energy: -113.1940305883 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2309810 | 6.28531 | 50694.467 | 90.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1809019 | 4.92259 | 39703.385 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2359847 | 6.42147 | 51792.656 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1744176 | 4.74614 | 38280.233 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2359847 | 6.42147 | 51792.656 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1744176 | 4.74614 | 38280.233 | 98.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2270294 | 6.17778 | 49827.186 | 89.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2070294 | 5.63356 | 45437.700 | 97.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9630495996 1 ^3A1 -113.0131286538 1 ^1B1 -112.9580458820 1 ^3B1 -113.0196130131 1 ^1B2 -112.9580458820 1 ^3B2 -113.0196130131 1 ^1A2 -112.9670012235 1 ^3A2 -112.9870011917 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 13850.273 3470.583 Date and time (Linux) : Mon Jan 27 11:18:53 2020 Host name : nazare028.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 50 minutes 57 seconds Total wall time used in DALTON: 57 minutes 53 seconds Date and time (Linux) : Mon Jan 27 11:18:53 2020 Host name : nazare028.cluster