************************************************************************ *************** 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) : Sun Jan 26 08:40:48 2020 Host name : nazare088.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 3.200 ******************************************************************* *********** 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 1.37167768 Isotope 1 6 : 0.00000000 0.00000000 -1.82832232 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 -1.8283223221 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.660124 0.000000 1.000000 0.000000 IC 19.660124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25705.79 MHz ( 0.857453 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.00348749 0.00886432 0.02956818 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 5.12 seconds Total CPU time used in HERMIT: 5.64 seconds Total wall time used in HERMIT: 2.46 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 -20.681556 -11.339278 -1.364752 -0.801429 -0.534389 -0.283495 Huckel EWMO eigenvalues for symmetry : 2 -0.645071 -0.378029 Huckel EWMO eigenvalues for symmetry : 3 -0.645071 -0.378029 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sun Jan 26 08:40:51 2020 Host name : nazare088.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 1.02 seconds WALL time used in FORMSUP is 0.65 seconds @ 1 -112.198149132 2.29D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.993008 @ MULPOP C 1.08; O -1.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.039521493 2.96D+00 1.59D-01 5 1 1 0 Virial theorem: -V/T = 2.025856 @ MULPOP C -0.52; O 0.52; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.460025418 4.03D-01 -4.21D-01 5 1 1 0 Virial theorem: -V/T = 2.011390 @ MULPOP C 0.28; O -0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.473564614 1.08D-01 -1.35D-02 5 1 1 0 Virial theorem: -V/T = 2.008587 @ MULPOP C 0.45; O -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.476313500 8.02D-02 -2.75D-03 5 1 1 0 Virial theorem: -V/T = 2.008549 @ MULPOP C 0.46; O -0.46; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.479804659 3.78D-02 -3.49D-03 5 1 1 0 Virial theorem: -V/T = 2.008456 @ MULPOP C 0.45; O -0.45; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.480940996 9.31D-03 -1.14D-03 5 1 1 0 Virial theorem: -V/T = 2.007990 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 8 -112.480989222 2.53D-03 -4.82D-05 5 1 1 0 Virial theorem: -V/T = 2.007933 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.480990040 4.97D-04 -8.18D-07 5 1 1 0 Virial theorem: -V/T = 2.007909 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.480990071 1.54D-04 -3.05D-08 5 1 1 0 Virial theorem: -V/T = 2.007904 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.480990073 4.84D-05 -2.42D-09 5 1 1 0 Virial theorem: -V/T = 2.007904 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.480990073 1.36D-05 -2.05D-10 5 1 1 0 Virial theorem: -V/T = 2.007904 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.480990073 9.92D-07 -1.98D-11 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.480990073276 9.92D-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 -20.63178003 -11.53290223 -1.24505131 -0.80994362 -0.50669011 0.14974361 0.18209137 0.30136892 0.47660514 0.54105783 0.70850790 0.77834798 0.84653415 1.16210339 1.27658662 1.57084562 1.67496458 1.86382127 1.92698106 1.95256698 2.04260451 2.24731002 2.42021904 3.28043308 3.51185005 2 B1 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531 0.95024245 1.46226514 1.74109533 1.96561540 2.22933931 2.24516758 2.39455902 3.34915441 3.67927771 3.90372167 4.15976843 4.52371064 4.94975398 5.73493675 5.97491089 6.12853011 3 B2 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531 0.95024245 1.46226514 1.74109533 1.96561540 2.22933931 2.24516758 2.39455902 3.34915441 3.67927771 3.90372167 4.15976843 4.52371064 4.94975398 5.73493675 5.97491089 6.12853011 4 A2 0.54105908 1.27658750 1.67496583 1.92697921 3.51185186 3.74700262 4.19010839 4.96681834 5.17783335 6.17815143 7.31369779 9.37557755 9.42074422 11.57492727 12.16717319 21.37497378 E(LUMO) : -0.01628090 au (symmetry 2) - E(HOMO) : -0.48216095 au (symmetry 2) ------------------------------------------ gap : 0.46588005 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 9.20D-01 --- Writing SIRIFC interface file CPU and wall time for SCF : 2.462 1.153 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.480990073276 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -127.480990073276 @ Final gradient norm: 0.000000991667 Date and time (Linux) : Sun Jan 26 08:40:52 2020 Host name : nazare088.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 26Jan20 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 0.0001 1.0019 -0.0036 0.0034 0.0025 0.0031 -0.0110 2 C :s 0.0003 0.0048 0.2368 -0.9493 0.2037 -0.3654 0.2048 3 C :s 0.0007 0.0061 -0.0053 -0.0160 -0.0173 -0.3568 1.3085 4 C :s -0.0019 -0.0149 -0.0029 -0.0275 0.0251 -0.1192 0.1365 5 C :s -0.0001 -0.0053 -0.0243 0.1103 0.1312 0.8374 -6.1217 6 C :pz 0.0001 0.0152 0.1275 0.0760 -0.7362 -0.4367 -0.3005 7 C :pz 0.0003 -0.0085 0.0060 -0.0069 0.0041 -0.2156 0.1397 8 C :pz -0.0018 -0.0087 -0.0354 0.0049 0.0182 0.9638 -0.7273 9 C :pz -0.0000 -0.0036 -0.0192 0.0034 0.0796 -1.2971 -0.3367 10 C :dxx -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222 11 C :dyy -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222 12 C :dzz 0.0002 -0.0015 0.0018 -0.0043 -0.0006 -0.0022 -0.0215 13 C :dxx 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701 14 C :dyy 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701 15 C :dzz -0.0008 0.0073 0.0059 0.0104 -0.0224 0.0054 0.3017 16 C :dxx 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132 17 C :dyy 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132 18 C :dzz -0.0003 0.0016 0.0030 -0.0066 -0.0157 -0.3468 0.8408 22 C :fxxz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677 23 C :fyyz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677 24 C :fzzz -0.0000 0.0007 0.0045 -0.0009 0.0007 -0.1184 0.0589 26 C :g500 -0.0001 -0.0005 0.0009 -0.0017 -0.0000 0.0077 -0.0110 27 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112 29 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112 31 O :s 1.0016 0.0000 -0.0070 -0.0000 0.0024 0.0110 0.0099 32 O :s 0.0054 0.0003 0.8986 0.3086 0.1595 0.2583 0.2009 33 O :s 0.0004 -0.0000 0.0053 0.0059 -0.0018 -0.1073 -0.1108 34 O :s -0.0033 -0.0004 -0.0095 -0.0006 -0.0017 -0.2409 -0.2373 35 O :s -0.0020 -0.0004 -0.0113 0.0429 0.0970 1.6931 1.5968 36 O :pz -0.0089 -0.0000 -0.0387 0.2441 0.5847 -0.5033 -0.1366 37 O :pz 0.0060 -0.0012 0.0030 -0.0046 0.0010 -0.0927 -0.1330 38 O :pz 0.0013 0.0040 -0.0179 0.0005 -0.0303 0.3918 0.5407 39 O :pz 0.0019 0.0002 0.0048 -0.0101 0.0303 -0.7122 -0.5342 45 O :dzz 0.0003 0.0001 -0.0001 -0.0023 -0.0041 -0.0119 -0.0082 46 O :dxx 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390 47 O :dyy 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390 48 O :dzz 0.0008 -0.0006 0.0063 -0.0082 -0.0216 -0.0869 -0.0868 52 O :fxxz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567 53 O :fyyz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567 54 O :fzzz 0.0001 -0.0003 0.0005 0.0013 0.0066 -0.0498 -0.0674 Orbital 8 9 10 11 12 13 14 1 C :s -0.0016 -0.0110 -0.0000 0.0227 -0.0586 0.0237 0.0274 2 C :s -0.2274 -0.0396 -0.0000 0.2132 -0.8283 0.2589 0.2291 3 C :s -0.1805 -0.2281 0.0000 -0.4221 3.2378 -1.0687 -1.2054 4 C :s -0.3605 1.1936 -0.0000 0.0106 -2.7983 1.5586 1.2147 5 C :s 2.1305 -0.2719 -0.0000 -1.6178 -8.3627 -0.5839 -0.1152 6 C :pz -0.6888 -0.0177 -0.0000 0.0530 0.0673 -0.8449 0.7295 7 C :pz 0.7285 -0.6023 0.0000 0.7998 0.1801 -1.1209 4.0758 8 C :pz -3.2766 2.7812 0.0000 -3.8778 -0.9782 4.7534 -16.9546 9 C :pz 2.4071 -0.0581 0.0000 -1.2585 -1.0637 -2.1703 -0.1450 10 C :dxx -0.0131 -0.0104 -0.1999 -0.0290 -0.0126 0.1073 0.1090 11 C :dyy -0.0131 -0.0104 0.1999 -0.0290 -0.0126 0.1073 0.1090 12 C :dzz 0.0226 0.0514 0.0000 0.0530 -0.1173 -0.1639 -0.2258 13 C :dxx 0.0428 0.0350 1.0317 0.0792 0.4787 -0.6930 -0.7631 14 C :dyy 0.0428 0.0350 -1.0317 0.0792 0.4787 -0.6930 -0.7631 15 C :dzz -0.1562 -0.2867 -0.0000 -0.3022 1.0261 0.7084 1.0362 16 C :dxx -0.2650 -0.0724 -0.6507 -0.3124 2.1077 -0.0545 -0.2234 17 C :dyy -0.2650 -0.0724 0.6507 -0.3124 2.1077 -0.0545 -0.2234 18 C :dzz 0.0591 0.7216 0.0000 -0.5514 1.3639 -1.6196 -2.1379 19 C :fxxz 0.0190 -0.0084 -0.0003 0.0167 0.0053 -0.0324 0.0785 20 C :fyyz 0.0190 -0.0084 0.0003 0.0167 0.0053 -0.0324 0.0785 21 C :fzzz 0.0167 -0.0162 0.0000 0.0210 0.0079 -0.0236 0.0752 22 C :fxxz 0.3342 -0.2777 -0.0003 0.3576 0.0942 -0.5293 1.7288 23 C :fyyz 0.3342 -0.2777 0.0003 0.3576 0.0942 -0.5293 1.7288 24 C :fzzz 0.3651 -0.1823 -0.0000 0.3074 0.0676 -0.5741 1.7771 25 C :g500 -0.0064 -0.0066 -0.0962 -0.0146 0.0050 0.0467 0.0499 26 C :g500 -0.0129 -0.0133 -0.0000 -0.0291 0.0099 0.0934 0.0997 27 C :g500 0.0032 0.0121 -0.0957 0.0133 -0.0371 -0.0312 -0.0590 28 C :g500 -0.0064 -0.0066 0.0962 -0.0146 0.0050 0.0467 0.0499 29 C :g500 0.0032 0.0121 0.0957 0.0133 -0.0371 -0.0312 -0.0590 30 C :g500 0.0127 0.0285 0.0000 0.0189 -0.0464 -0.0812 -0.1067 31 O :s -0.0246 0.0656 -0.0000 0.1055 0.0440 0.0434 0.0157 32 O :s -0.0341 0.0355 0.0000 0.1397 0.0443 0.1307 0.0820 33 O :s 0.2809 -0.6773 0.0000 -1.1943 -0.5591 -0.5275 -0.1667 34 O :s 0.4516 0.0259 0.0000 -1.6708 -0.8565 -0.9602 -0.9522 35 O :s -3.0074 1.4099 -0.0000 9.9970 5.0855 6.2650 6.2770 36 O :pz -0.4257 -0.3582 0.0000 0.3378 -0.0759 -0.3269 -0.3151 37 O :pz 0.0517 0.4455 -0.0000 -0.7632 -0.0069 0.3914 0.5648 38 O :pz -0.2254 -1.9710 0.0000 2.9969 0.0727 -1.4419 -2.0872 39 O :pz 0.4456 2.0052 0.0000 -3.3168 -0.6821 -0.8861 -1.9903 40 O :dxx 0.0106 -0.0243 -0.0034 -0.0411 -0.0170 -0.0165 -0.0045 41 O :dyy 0.0106 -0.0243 0.0034 -0.0411 -0.0170 -0.0165 -0.0045 42 O :dzz 0.0069 -0.0241 0.0000 -0.0431 -0.0205 -0.0183 -0.0117 43 O :dxx 0.0196 -0.0551 0.0085 -0.0754 -0.0392 -0.0335 -0.0110 44 O :dyy 0.0196 -0.0551 -0.0085 -0.0754 -0.0392 -0.0335 -0.0110 45 O :dzz 0.0223 -0.0360 0.0000 -0.0983 -0.0422 -0.0469 -0.0048 46 O :dxx 0.3036 -0.4193 -0.0210 -1.2074 -0.5666 -0.5756 -0.3386 47 O :dyy 0.3036 -0.4193 0.0210 -1.2074 -0.5666 -0.5756 -0.3386 48 O :dzz 0.2083 -0.6795 0.0000 -1.0311 -0.4963 -0.4680 -0.2912 49 O :fxxz 0.0019 0.0166 0.0007 -0.0148 -0.0028 0.0031 0.0052 50 O :fyyz 0.0019 0.0166 -0.0007 -0.0148 -0.0028 0.0031 0.0052 51 O :fzzz 0.0005 0.0112 -0.0000 -0.0111 0.0006 0.0051 0.0046 52 O :fxxz 0.0176 0.2219 -0.0015 -0.3156 -0.0043 0.1511 0.1926 53 O :fyyz 0.0176 0.2219 0.0015 -0.3156 -0.0043 0.1511 0.1926 54 O :fzzz 0.0322 0.2477 -0.0000 -0.3340 -0.0205 0.1419 0.2188 55 O :g500 0.0035 -0.0088 -0.0009 -0.0131 -0.0059 -0.0057 -0.0003 56 O :g500 0.0069 -0.0176 0.0000 -0.0261 -0.0119 -0.0114 -0.0006 57 O :g500 0.0062 -0.0127 -0.0012 -0.0300 -0.0135 -0.0125 -0.0095 58 O :g500 0.0035 -0.0088 0.0009 -0.0131 -0.0059 -0.0057 -0.0003 59 O :g500 0.0062 -0.0127 0.0012 -0.0300 -0.0135 -0.0125 -0.0095 60 O :g500 0.0024 -0.0061 0.0000 -0.0157 -0.0068 -0.0066 -0.0069 Orbital 15 10 C :dxx -0.0124 11 C :dyy 0.0124 13 C :dxx 0.0528 14 C :dyy -0.0528 16 C :dxx -0.1237 17 C :dyy 0.1237 19 C :fxxz -0.0125 20 C :fyyz 0.0125 22 C :fxxz 0.1049 23 C :fyyz -0.1049 40 O :dxx 0.0407 41 O :dyy -0.0407 43 O :dxx -0.1289 44 O :dyy 0.1289 46 O :dxx 0.5081 47 O :dyy -0.5081 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2780 -0.8073 0.5333 0.1129 0.0479 -1.2290 -0.0521 2 C :px -0.0034 -0.0672 -1.0279 0.1230 -0.0863 -2.8849 0.5136 3 C :px 0.0363 0.3477 4.7399 -0.5998 0.3945 12.2292 -2.0723 4 C :px -0.0169 -0.3373 -2.0131 -0.3294 -0.6864 -1.3151 -0.0141 5 C :dxz -0.0030 0.0055 0.0182 0.1557 -0.3748 0.0118 -0.4305 6 C :dxz -0.0126 -0.0214 -0.0839 -0.7873 1.9218 -0.0764 2.5764 7 C :dxz -0.0302 0.0263 0.0413 0.4453 -1.4897 0.0038 -1.0890 8 C :fxxx -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132 9 C :fxyy -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132 10 C :fxzz -0.0008 -0.0015 -0.0270 0.0076 0.0013 -0.0613 -0.0004 11 C :fxxx -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854 12 C :fxyy -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854 13 C :fxzz -0.0097 -0.0333 -0.4872 0.0543 -0.0525 -1.3290 0.3633 14 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132 15 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132 16 C :g500 -0.0006 0.0024 0.0085 0.0744 -0.1781 0.0067 -0.2252 17 O :px -0.8652 0.3766 0.0182 -0.6602 -0.1464 -0.1360 -0.1879 18 O :px -0.0033 0.0530 0.0396 1.1946 0.5909 0.1306 -0.2277 19 O :px 0.0454 -0.2102 -0.1420 -4.5705 -2.2437 -0.4999 0.8239 20 O :px -0.0615 0.1634 0.1532 1.7681 1.5287 0.2454 0.5934 21 O :dxz 0.0021 0.0006 -0.0025 0.0004 0.0065 -0.0038 -0.0573 22 O :dxz 0.0033 0.0037 0.0059 0.0005 0.0062 0.0060 0.1395 23 O :dxz 0.0177 0.0081 -0.0060 0.0089 -0.0237 -0.0029 -1.0182 24 O :fxxx -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043 25 O :fxyy -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043 26 O :fxzz -0.0010 0.0010 0.0005 0.0187 0.0069 0.0013 -0.0020 27 O :fxxx -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981 28 O :fxyy -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981 29 O :fxzz -0.0085 0.0229 0.0170 0.5080 0.2508 0.0522 -0.1091 Orbital 8 9 10 11 1 C :px 0.0101 0.0748 1.0318 0.0000 2 C :px -0.1778 0.0348 -2.5408 -0.0000 3 C :px 0.8418 0.0551 11.7492 -0.0000 4 C :px -0.0403 0.4339 -1.3382 -0.0000 5 C :dxz -0.9306 0.5349 -0.0249 -0.0000 6 C :dxz 5.6578 -3.3151 0.1895 0.0000 7 C :dxz -0.9354 0.9064 -0.0539 0.0000 8 C :fxxx -0.0065 0.0015 -0.0963 0.0173 9 C :fxyy -0.0065 0.0015 -0.0963 -0.0519 10 C :fxzz -0.0027 -0.0334 -0.1012 0.0000 11 C :fxxx -0.0869 -0.0944 -1.6991 0.1811 12 C :fxyy -0.0869 -0.0944 -1.6991 -0.5433 13 C :fxzz -0.1398 0.1943 -1.6668 0.0000 14 C :g500 -0.4797 0.2721 -0.0139 0.0226 15 C :g500 -0.4797 0.2721 -0.0139 -0.0678 16 C :g500 -0.4813 0.2726 -0.0160 -0.0000 17 O :px -0.3041 -0.5508 0.0625 0.0000 18 O :px -1.6489 -3.4025 0.4262 -0.0000 19 O :px 6.1147 12.5256 -1.5391 -0.0000 20 O :px -0.5277 -1.7256 0.2335 -0.0000 21 O :dxz 0.0351 -0.0043 -0.0063 0.0000 22 O :dxz -0.1124 0.0477 0.0375 -0.0000 23 O :dxz 0.4828 0.2510 -0.0474 0.0000 24 O :fxxx -0.0251 -0.0542 0.0044 -0.0054 25 O :fxyy -0.0251 -0.0542 0.0044 0.0162 26 O :fxzz -0.0297 -0.0478 0.0051 0.0000 27 O :fxxx -0.7068 -1.4255 0.1672 -0.0727 28 O :fxyy -0.7068 -1.4255 0.1672 0.2181 29 O :fxzz -0.6735 -1.4724 0.1519 0.0000 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2780 -0.8073 -0.5333 0.1129 0.0479 -1.2290 -0.0521 2 C :py -0.0034 -0.0672 1.0279 0.1230 -0.0863 -2.8849 0.5136 3 C :py 0.0363 0.3477 -4.7399 -0.5998 0.3945 12.2292 -2.0723 4 C :py -0.0169 -0.3373 2.0131 -0.3294 -0.6864 -1.3151 -0.0141 5 C :dyz -0.0030 0.0055 -0.0182 0.1557 -0.3748 0.0118 -0.4305 6 C :dyz -0.0126 -0.0214 0.0839 -0.7873 1.9218 -0.0764 2.5764 7 C :dyz -0.0302 0.0263 -0.0413 0.4453 -1.4897 0.0038 -1.0890 8 C :fxxy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132 9 C :fyyy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132 10 C :fyzz -0.0008 -0.0015 0.0270 0.0076 0.0013 -0.0613 -0.0004 11 C :fxxy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854 12 C :fyyy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854 13 C :fyzz -0.0097 -0.0333 0.4872 0.0543 -0.0525 -1.3290 0.3633 14 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132 15 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132 16 C :g500 -0.0006 0.0024 -0.0085 0.0744 -0.1781 0.0067 -0.2252 17 O :py -0.8652 0.3766 -0.0182 -0.6602 -0.1464 -0.1360 -0.1879 18 O :py -0.0033 0.0530 -0.0396 1.1946 0.5909 0.1306 -0.2277 19 O :py 0.0454 -0.2102 0.1420 -4.5705 -2.2437 -0.4999 0.8239 20 O :py -0.0615 0.1634 -0.1532 1.7681 1.5287 0.2454 0.5934 21 O :dyz 0.0021 0.0006 0.0025 0.0004 0.0065 -0.0038 -0.0573 22 O :dyz 0.0033 0.0037 -0.0059 0.0005 0.0062 0.0060 0.1395 23 O :dyz 0.0177 0.0081 0.0060 0.0089 -0.0237 -0.0029 -1.0182 24 O :fxxy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043 25 O :fyyy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043 26 O :fyzz -0.0010 0.0010 -0.0005 0.0187 0.0069 0.0013 -0.0020 27 O :fxxy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981 28 O :fyyy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981 29 O :fyzz -0.0085 0.0229 -0.0170 0.5080 0.2508 0.0522 -0.1091 Orbital 8 9 10 11 1 C :py 0.0101 0.0748 1.0318 0.0000 2 C :py -0.1778 0.0348 -2.5408 -0.0000 3 C :py 0.8418 0.0551 11.7492 -0.0000 4 C :py -0.0403 0.4339 -1.3382 0.0000 5 C :dyz -0.9306 0.5349 -0.0249 0.0000 6 C :dyz 5.6578 -3.3151 0.1895 0.0000 7 C :dyz -0.9354 0.9064 -0.0539 -0.0000 8 C :fxxy -0.0065 0.0015 -0.0963 -0.0519 9 C :fyyy -0.0065 0.0015 -0.0963 0.0173 10 C :fyzz -0.0027 -0.0334 -0.1012 0.0000 11 C :fxxy -0.0869 -0.0944 -1.6991 -0.5433 12 C :fyyy -0.0869 -0.0944 -1.6991 0.1811 13 C :fyzz -0.1398 0.1943 -1.6668 0.0000 14 C :g500 -0.4797 0.2721 -0.0139 -0.0678 15 C :g500 -0.4797 0.2721 -0.0139 0.0226 16 C :g500 -0.4813 0.2726 -0.0160 -0.0000 17 O :py -0.3041 -0.5508 0.0625 0.0000 18 O :py -1.6489 -3.4025 0.4262 -0.0000 19 O :py 6.1147 12.5256 -1.5391 0.0000 20 O :py -0.5277 -1.7256 0.2335 -0.0000 21 O :dyz 0.0351 -0.0043 -0.0063 -0.0000 22 O :dyz -0.1124 0.0477 0.0375 0.0000 23 O :dyz 0.4828 0.2510 -0.0474 0.0000 24 O :fxxy -0.0251 -0.0542 0.0044 0.0162 25 O :fyyy -0.0251 -0.0542 0.0044 -0.0054 26 O :fyzz -0.0297 -0.0478 0.0051 0.0000 27 O :fxxy -0.7068 -1.4255 0.1672 0.2181 28 O :fyyy -0.7068 -1.4255 0.1672 -0.0727 29 O :fyzz -0.6735 -1.4724 0.1519 -0.0000 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3992 -0.0267 -1.1487 0.1399 -0.7764 2.5632 0.2581 2 C :dxy 2.0594 0.1168 6.9435 -0.8360 3.4783 -11.6434 -1.1815 3 C :dxy -1.3006 -0.2503 -1.2357 0.2309 -0.3832 1.0201 0.2189 4 C :fxyz -0.0007 -0.0250 -0.0085 -0.1030 0.0005 0.0023 0.0144 5 C :fxyz -0.0004 0.2096 0.0953 1.0314 -0.2541 -0.0927 0.1061 6 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267 7 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267 8 C :g500 -0.1910 -0.0076 -0.5945 0.0685 -0.2631 1.2717 0.0752 9 O :dxy -0.0070 0.0814 -0.0026 -0.0176 -0.0153 0.0059 0.0117 10 O :dxy 0.0182 -0.2577 0.0171 0.0300 0.1764 -0.0643 0.9953 11 O :dxy -0.0430 1.0162 0.0368 -0.4321 -0.0153 0.0282 -0.7683 12 O :fxyz 0.0014 0.0000 0.0034 0.0079 0.0848 0.0308 -0.0089 13 O :fxyz -0.0030 -0.0072 -0.0288 -0.0784 -0.9556 -0.3549 0.0901 14 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338 15 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338 16 O :g500 -0.0024 0.0164 -0.0012 0.0002 -0.0013 0.0018 0.0364 Orbital 8 9 10 1 C :dxy -0.0000 -0.0313 -0.0135 2 C :dxy 0.0000 0.1400 0.1395 3 C :dxy -0.0000 0.0461 -0.0495 4 C :fxyz -0.0000 0.1062 1.1861 5 C :fxyz 0.0000 0.0540 -0.5992 6 C :g500 -0.2887 -0.1224 -0.0036 7 C :g500 0.2887 -0.1224 -0.0036 8 C :g500 -0.0000 0.6291 -0.0835 9 O :dxy -0.0000 -0.0059 -0.0275 10 O :dxy 0.0000 0.1112 0.0617 11 O :dxy 0.0000 -0.1773 0.1352 13 O :fxyz 0.0000 0.3167 -0.1255 14 O :g500 -0.0012 -0.0053 -0.0119 15 O :g500 0.0012 -0.0053 -0.0119 16 O :g500 0.0000 0.0365 -0.0276 Total CPU time used in SIRIUS : 2.55 seconds Total wall time used in SIRIUS : 1.18 seconds Date and time (Linux) : Sun Jan 26 08:40:52 2020 Host name : nazare088.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 : -113.0039189547536864 Iter. 1: Coupled cluster CC2 energy : -112.9966271911492726 Iter. 2: Coupled cluster CC2 energy : -113.0404860626325814 Iter. 3: Coupled cluster CC2 energy : -113.1038007193545667 Iter. 4: Coupled cluster CC2 energy : -113.1429647348241048 Iter. 5: Coupled cluster CC2 energy : -113.1024589810991756 Iter. 6: Coupled cluster CC2 energy : -113.1254528669461621 Iter. 7: Coupled cluster CC2 energy : -113.1302477033282088 Iter. 8: Coupled cluster CC2 energy : -113.1325671637543024 Iter. 9: Coupled cluster CC2 energy : -113.1321403085812420 Iter. 10: Coupled cluster CC2 energy : -113.1320759148660358 Iter. 11: Coupled cluster CC2 energy : -113.1319185924400443 Iter. 12: Coupled cluster CC2 energy : -113.1317642554994762 Iter. 13: Coupled cluster CC2 energy : -113.1317679602846056 Iter. 14: Coupled cluster CC2 energy : -113.1317577899304325 Iter. 15: Coupled cluster CC2 energy : -113.1317555777770849 Iter. 16: Coupled cluster CC2 energy : -113.1317551968902819 Iter. 17: Coupled cluster CC2 energy : -113.1317550520650173 Iter. 18: Coupled cluster CC2 energy : -113.1317551706438707 Iter. 19: Coupled cluster CC2 energy : -113.1317551258179606 Iter. 20: Coupled cluster CC2 energy : -113.1317551401415926 Iter. 21: Coupled cluster CC2 energy : -113.1317551485552002 CC2 energy converged to within 0.10D-07 is -113.131755148555 Final 2-norm of the CC vector function: 5.52674039D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4809900733 Total MP2 energy: -113.0039189548 Total CC2 energy: -113.1317551486 +--------------------------------------------+ ! 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 0.1914173473 5.2087309832 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.940337801205544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4288 % Double Excitation Contribution : 20.5712 % ||T1||/||T2|| : 1.9650 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 | | 0.597141 | | 3 3 | 1 1 | 307 | | 0.597424 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.165733 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.278701 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.178246 Printed all double excitations greater than 0.090711 -------------------------- 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 0.1390404204 3.7834822989 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.992714728202728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8450 % Double Excitation Contribution (+/-): 2.2996 % / 0.8554 % ||T1||/||T2|| : 5.5403 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 | | 0.676822 | | 3 3 | 1 1 | 307 | | 0.676927 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.120573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035525 ******************************************************************************* -------------------------- 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 0.2142928659 5.8312055063 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.917462282699105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3782 % Double Excitation Contribution : 10.6218 % ||T1||/||T2|| : 2.9008 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 | | 0.921193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.069803 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.120890 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.099829 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088238 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.143131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.189080 Printed all double excitations greater than 0.065182 ******************************************************************************* -------------------------- 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 0.1759904500 4.7889437523 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.955764698553736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2941 % Double Excitation Contribution (+/-): 0.7725 % / 1.9334 % ||T1||/||T2|| : 5.9964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.232032 | | 2 1 | 1 5 | 125 | | 0.932443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047984 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062674 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036704 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.047024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032899 ******************************************************************************* -------------------------- 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 0.2142928659 5.8312055063 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.917462282699105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3782 % Double Excitation Contribution : 10.6218 % ||T1||/||T2|| : 2.9008 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 | | 0.921193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.069803 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.143131 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088238 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.099829 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.120890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.189080 Printed all double excitations greater than 0.065182 ******************************************************************************* -------------------------- 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 0.1759904500 4.7889437523 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.955764698553736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2941 % Double Excitation Contribution (+/-): 0.7725 % / 1.9334 % ||T1||/||T2|| : 5.9964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.232032 | | 3 1 | 1 5 | 125 | | 0.932443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047024 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036704 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.062674 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032899 ******************************************************************************* -------------------------- 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. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1854492725 5.0463314062 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.946305876026940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3355 % Double Excitation Contribution : 14.6645 % ||T1||/||T2|| : 2.4123 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 | | -0.638060 | | 3 2 | 1 1 | 81 | | 0.638152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.151140 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.151116 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.151117 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.151139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.184754 Printed all double excitations greater than 0.076588 ******************************************************************************* -------------------------- 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. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648409016 4.4855491059 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.966914246992701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1384 % Double Excitation Contribution (+/-): 0.5591 % / 3.3025 % ||T1||/||T2|| : 4.9896 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 | | 0.677178 | | 3 2 | 1 1 | 81 | | 0.677142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.067039 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.067042 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.073223 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.073223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039302 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 : -113.1317551485552002 Iter. 1: Coupled cluster CCSD energy : -112.8530331245453198 Iter. 2: Coupled cluster CCSD energy : -112.9770699302648467 Iter. 3: Coupled cluster CCSD energy : -113.0072767046711846 Iter. 4: Coupled cluster CCSD energy : -113.0020032049847885 Iter. 5: Coupled cluster CCSD energy : -112.9965803469674057 Iter. 6: Coupled cluster CCSD energy : -112.9947384167897866 Iter. 7: Coupled cluster CCSD energy : -112.9937986890229240 Iter. 8: Coupled cluster CCSD energy : -112.9936846465956677 Iter. 9: Coupled cluster CCSD energy : -112.9936530043532343 Iter. 10: Coupled cluster CCSD energy : -112.9936688855450200 Iter. 11: Coupled cluster CCSD energy : -112.9936496389595106 Iter. 12: Coupled cluster CCSD energy : -112.9936522928235405 Iter. 13: Coupled cluster CCSD energy : -112.9936516666086845 Iter. 14: Coupled cluster CCSD energy : -112.9936512865927369 Iter. 15: Coupled cluster CCSD energy : -112.9936516345694457 Iter. 16: Coupled cluster CCSD energy : -112.9936520810325078 Iter. 17: Coupled cluster CCSD energy : -112.9936520367224801 Iter. 18: Coupled cluster CCSD energy : -112.9936521007155932 Iter. 19: Coupled cluster CCSD energy : -112.9936520943774525 CCSD energy converged to within 0.10D-07 is -112.993652094377 Final 2-norm of the CC vector function: 2.04256629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4809900733 Total RSTAR energy: -113.1317551486 Total CCSD energy: -112.9936520944 +--------------------------------------------+ ! 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 0.1052469633 2.8639155552 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.888405131079608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4778 % Double Excitation Contribution : 9.5222 % ||T1||/||T2|| : 3.0825 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 | | 0.659645 | | 3 3 | 1 1 | 307 | | -0.659648 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.147719 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.147717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.190240 Printed all double excitations greater than 0.061716 -------------------------- 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 0.0612471068 1.6666185556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.932404987549546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9341 % Double Excitation Contribution (+/-): 1.0589 % / 1.0071 % ||T1||/||T2|| : 6.8851 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 | | 0.681566 | | 3 3 | 1 1 | 307 | | 0.681630 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.029373 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.031229 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.029375 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.031232 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.070875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 ******************************************************************************* -------------------------- 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 0.1474156013 4.0113825649 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.846236493100193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9114 % Double Excitation Contribution : 8.0886 % ||T1||/||T2|| : 3.3709 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 | | 0.934657 | | 2 1 | 2 5 | 126 | | -0.194138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.067799 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.142390 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.083207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191741 Printed all double excitations greater than 0.056881 ******************************************************************************* -------------------------- 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 0.1085140224 2.9528167548 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.885138072010903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2758 % Double Excitation Contribution (+/-): 0.2725 % / 1.4517 % ||T1||/||T2|| : 7.5497 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 | | 0.949931 | | 2 1 | 2 5 | 126 | | -0.204923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030744 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.054913 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.037038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026262 ******************************************************************************* -------------------------- 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 0.1474156013 4.0113825649 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.846236493100193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9114 % Double Excitation Contribution : 8.0886 % ||T1||/||T2|| : 3.3709 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 | | 0.934657 | | 3 1 | 2 5 | 126 | | 0.194138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.067799 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.083207 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.142390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191741 Printed all double excitations greater than 0.056881 ******************************************************************************* -------------------------- 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 0.1085140224 2.9528167548 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.885138072010918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2758 % Double Excitation Contribution (+/-): 0.2725 % / 1.4517 % ||T1||/||T2|| : 7.5497 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 | | 0.949931 | | 3 1 | 2 5 | 126 | | 0.204923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.037038 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.054913 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026262 ******************************************************************************* -------------------------- 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 0.1023827787 2.7859771283 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.891269315653645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4205 % Double Excitation Contribution : 10.5795 % ||T1||/||T2|| : 2.9073 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 | | -0.655830 | | 3 2 | 1 1 | 81 | | 0.655930 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.122646 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.122625 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.122624 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.122647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065052 ******************************************************************************* -------------------------- 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 0.0846950658 2.3046699757 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.908957028595836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4300 % Double Excitation Contribution (+/-): 0.3501 % / 2.2199 % ||T1||/||T2|| : 6.1572 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 | | 0.684136 | | 3 2 | 1 1 | 81 | | 0.684107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.033722 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044312 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.044314 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055859 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055856 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.033724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032062 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 : -112.9936520943774525 Iter. 1: Coupled cluster CC3 energy : -113.0752965200572646 Iter. 2: Coupled cluster CC3 energy : -113.0665369301654977 Iter. 3: Coupled cluster CC3 energy : -113.0822086526373340 Iter. 4: Coupled cluster CC3 energy : -113.0919073316208454 Iter. 5: Coupled cluster CC3 energy : -113.0910548594500824 Iter. 6: Coupled cluster CC3 energy : -113.0913583669486400 Iter. 7: Coupled cluster CC3 energy : -113.0914950052729182 Iter. 8: Coupled cluster CC3 energy : -113.0915149906752077 Iter. 9: Coupled cluster CC3 energy : -113.0915111205857784 Iter. 10: Coupled cluster CC3 energy : -113.0915137468458482 Iter. 11: Coupled cluster CC3 energy : -113.0915159705939885 Iter. 12: Coupled cluster CC3 energy : -113.0915208193736277 Iter. 13: Coupled cluster CC3 energy : -113.0915225214328501 Iter. 14: Coupled cluster CC3 energy : -113.0915234784130803 Iter. 15: Coupled cluster CC3 energy : -113.0915236156702406 Iter. 16: Coupled cluster CC3 energy : -113.0915235803259122 Iter. 17: Coupled cluster CC3 energy : -113.0915235902809997 CC3 energy converged to within 0.10D-07 is -113.091523590281 Final 2-norm of the CC vector function: 8.62863289D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4809900733 Total RSTAR energy: -112.9936520944 Total CC3 energy: -113.0915235903 +--------------------------------------------+ ! 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= 0.105247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1510105805 4.1092069261 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.940513009769873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7104 % Double Excitation Contribution : 16.2896 % ||T1||/||T2|| : 2.2669 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 | | 0.634246 | | 3 3 | 1 1 | 307 | | -0.634243 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.213550 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.104151 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.213549 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.104150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.182987 Printed all double excitations greater than 0.080721 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149983 4.081254 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150007 4.081908 Converged root to diff. -0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.941516220260468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0601 % Double Excitation Contribution : 16.9399 % ||T1||/||T2|| : 2.2143 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 | | 0.631650 | | 3 3 | 1 1 | 307 | | -0.631650 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.219457 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.107004 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.219457 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.107003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.182275 Printed all double excitations greater than 0.082316 -------------------------- 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= 0.061247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1116007792 3.0368116797 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.979922811126812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5535 % Double Excitation Contribution (+/-): 2.2858 % / 1.1607 % ||T1||/||T2|| : 5.2929 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 | | 0.675543 | | 3 3 | 1 1 | 307 | | 0.675573 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037130 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111779 3.041656 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111781 3.041727 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.979742187472326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3172 % Double Excitation Contribution (+/-): 2.5233 % / 1.1595 % ||T1||/||T2|| : 5.1140 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 | | 0.674639 | | 3 3 | 1 1 | 307 | | 0.674660 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.127066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038381 ******************************************************************************* -------------------------- 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= 0.147416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1759974343 4.7891338048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.915526155976210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4678 % Double Excitation Contribution : 10.5322 % ||T1||/||T2|| : 2.9146 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 | | 0.927043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075496 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.079623 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.151656 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.096251 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.189175 Printed all double excitations greater than 0.064907 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175684 4.780600 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175689 4.780743 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.915834519555375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2988 % Double Excitation Contribution : 10.7012 % ||T1||/||T2|| : 2.8887 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 | | 0.926175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075599 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.080699 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.153868 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.097406 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.188996 Printed all double excitations greater than 0.065425 ******************************************************************************* -------------------------- 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= 0.108514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355544547 3.6886243470 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.955969135626972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2446 % Double Excitation Contribution (+/-): 0.5145 % / 2.2409 % ||T1||/||T2|| : 5.9408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.237448 | | 2 1 | 1 5 | 125 | | 0.935299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047145 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.064104 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057238 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.047110 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033199 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135182 3.678496 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135185 3.678583 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.956338159350224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2042 % Double Excitation Contribution (+/-): 0.5210 % / 2.2748 % ||T1||/||T2|| : 5.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.238712 | | 2 1 | 1 5 | 125 | | 0.934848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047686 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.064753 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058090 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.047511 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 ******************************************************************************* -------------------------- 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= 0.147416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1759974343 4.7891338048 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.915526155976195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4678 % Double Excitation Contribution : 10.5322 % ||T1||/||T2|| : 2.9146 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 | | 0.927043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075496 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.096251 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.151656 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.079623 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.189175 Printed all double excitations greater than 0.064907 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175684 4.780600 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175689 4.780743 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.915834519555361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2988 % Double Excitation Contribution : 10.7012 % ||T1||/||T2|| : 2.8887 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 | | 0.926175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075599 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.097406 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.153868 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.080699 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.066125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.188996 Printed all double excitations greater than 0.065425 ******************************************************************************* -------------------------- 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= 0.108514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355544547 3.6886243470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.955969135626972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2446 % Double Excitation Contribution (+/-): 0.5145 % / 2.2409 % ||T1||/||T2|| : 5.9408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.237448 | | 3 1 | 1 5 | 125 | | 0.935299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057238 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.064104 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035943 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047145 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.047110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033199 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135182 3.678496 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135185 3.678583 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.956338159350210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2042 % Double Excitation Contribution (+/-): 0.5210 % / 2.2748 % ||T1||/||T2|| : 5.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.238712 | | 3 1 | 1 5 | 125 | | 0.934848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058090 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.064753 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036501 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047686 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.047511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 ******************************************************************************* -------------------------- 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= 0.102383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485989144 4.0435821538 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.942924675850250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8749 % Double Excitation Contribution : 20.1251 % ||T1||/||T2|| : 1.9922 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 | | -0.619548 | | 3 2 | 1 1 | 81 | | 0.619637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.186178 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.186149 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.186149 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.186180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.178745 Printed all double excitations greater than 0.089722 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147861 4.023499 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147883 4.024111 Converged root to diff. -0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.943640232091681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8615 % Double Excitation Contribution : 21.1385 % ||T1||/||T2|| : 1.9315 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 | | -0.615489 | | 3 2 | 1 1 | 81 | | 0.615575 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.192178 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.192149 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.192150 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.192180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.177608 Printed all double excitations greater than 0.091953 ******************************************************************************* -------------------------- 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= 0.084695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343342629 3.6554212396 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.957189327408074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1641 % Double Excitation Contribution (+/-): 0.3274 % / 4.5086 % ||T1||/||T2|| : 4.4361 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 | | 0.675939 | | 3 2 | 1 1 | 81 | | 0.675916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.071979 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.071981 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.092538 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.092534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043981 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134036 3.647292 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134032 3.647193 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.957491726970531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8283 % Double Excitation Contribution (+/-): 0.3273 % / 4.8445 % ||T1||/||T2|| : 4.2820 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 | | 0.674633 | | 3 2 | 1 1 | 81 | | 0.674613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.076218 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076220 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.096807 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.096803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045483 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4809900733 Total MP2 energy: -113.0039189548 Total CC2 energy: -113.1317551486 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1914173 | 5.20873 | 42011.251 | 79.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1390404 | 3.78348 | 30515.845 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2142929 | 5.83121 | 47031.847 | 89.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1759905 | 4.78894 | 38625.439 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2142929 | 5.83121 | 47031.847 | 89.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1759905 | 4.78894 | 38625.439 | 97.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1854493 | 5.04633 | 40701.410 | 85.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1648409 | 4.48555 | 36178.396 | 96.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9403378012 1 ^3A1 -112.9927147282 1 ^1B1 -112.9174622827 1 ^3B1 -112.9557646986 1 ^1B2 -112.9174622827 1 ^3B2 -112.9557646986 1 ^1A2 -112.9463058760 1 ^3A2 -112.9669142470 Total SCF energy: -112.4809900733 Total RSTAR energy: -113.1317551486 Total CCSD energy: -112.9936520944 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1052470 | 2.86392 | 23099.038 | 90.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0612471 | 1.66662 | 13442.186 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1474156 | 4.01138 | 32353.984 | 91.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1085140 | 2.95282 | 23816.075 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1474156 | 4.01138 | 32353.984 | 91.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1085140 | 2.95282 | 23816.075 | 98.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1023828 | 2.78598 | 22470.422 | 89.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0846951 | 2.30467 | 18588.418 | 97.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8884051311 1 ^3A1 -112.9324049875 1 ^1B1 -112.8462364931 1 ^3B1 -112.8851380720 1 ^1B2 -112.8462364931 1 ^3B2 -112.8851380720 1 ^1A2 -112.8912693157 1 ^3A2 -112.9089570286 Total SCF energy: -112.4809900733 Total RSTAR energy: -112.9936520944 Total CC3 energy: -113.0915235903 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1500074 | 4.08191 | 32922.812 | 83.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1117814 | 3.04173 | 24533.182 | 96.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1756891 | 4.78074 | 38559.294 | 89.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1351854 | 3.67858 | 29669.772 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1756891 | 4.78074 | 38559.294 | 89.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1351854 | 3.67858 | 29669.772 | 97.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1478834 | 4.02411 | 32456.645 | 78.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1340319 | 3.64719 | 29416.594 | 94.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9415162203 1 ^3A1 -112.9797421875 1 ^1B1 -112.9158345196 1 ^3B1 -112.9563381594 1 ^1B2 -112.9158345196 1 ^3B2 -112.9563381594 1 ^1A2 -112.9436402321 1 ^3A2 -112.9574917270 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 36936.188 9620.113 Date and time (Linux) : Sun Jan 26 11:21:12 2020 Host name : nazare088.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 15 minutes 44 seconds Total wall time used in DALTON: 2 hours 40 minutes 24 seconds Date and time (Linux) : Sun Jan 26 11:21:12 2020 Host name : nazare088.cluster