************************************************************************ *************** 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) : Thu Jan 23 17:08:59 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 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 .FREEZE 2 0 *CCEXCI .NCCEXCI 2 3 3 3 2 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.11448811 Isotope 1 6 : 0.00000000 0.00000000 -1.48551189 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4855118867 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.978754 0.000000 1.000000 0.000000 IC 12.978754 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38938.95 MHz ( 1.298863 cm-1) @ Nuclear repulsion energy : 18.461538461538 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00283359 0.00720226 0.02402414 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.29 seconds Total CPU time used in HERMIT: 4.60 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 2 3 3 3 NCCEXCI for triplet: 2 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682953 -11.341883 -1.472234 -0.804846 -0.495529 -0.207457 Huckel EWMO eigenvalues for symmetry : 2 -0.676534 -0.346566 Huckel EWMO eigenvalues for symmetry : 3 -0.676534 -0.346566 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 17:09:00 2020 Host name : nazare053.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 -Implicit frozen core calculation -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 1.15 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -112.470397787 2.07D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.003048 @ MULPOP C 0.65; O -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.632185421 9.21D-01 -1.62D-01 5 1 1 0 Virial theorem: -V/T = 2.013945 @ MULPOP C 0.16; O -0.16; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.666320812 4.17D-01 -3.41D-02 5 1 1 0 Virial theorem: -V/T = 2.003784 @ MULPOP C 0.47; O -0.47; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.673862466 6.18D-02 -7.54D-03 5 1 1 0 Virial theorem: -V/T = 2.007871 @ MULPOP C 0.38; O -0.38; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.674398998 2.26D-02 -5.37D-04 5 1 1 0 Virial theorem: -V/T = 2.007733 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 6 -112.674511626 1.31D-02 -1.13D-04 5 1 1 0 Virial theorem: -V/T = 2.007688 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 7 -112.674536655 1.76D-03 -2.50D-05 5 1 1 0 Virial theorem: -V/T = 2.007717 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 8 -112.674537257 2.55D-04 -6.02D-07 5 1 1 0 Virial theorem: -V/T = 2.007720 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 9 -112.674537268 2.32D-05 -1.03D-08 5 1 1 0 Virial theorem: -V/T = 2.007719 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 10 -112.674537268 3.80D-06 -7.93D-11 5 1 1 0 Virial theorem: -V/T = 2.007719 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 11 -112.674537268 6.43D-07 -1.14D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.674537267822 6.43D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.66143428 -11.45989334 -1.37099790 -0.79234070 -0.56268081 0.19196754 0.20449200 0.43625489 0.48951666 0.55394369 0.71208220 0.80109107 0.91227135 1.22113910 1.27786950 1.55406384 1.70170557 1.86571562 2.00218530 2.04552496 2.10902247 2.49958794 2.69702961 3.48245244 3.63018501 2 B1 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392 0.97288344 1.55088613 1.81424717 1.84689604 2.00330639 2.26539827 2.64065381 3.42253610 3.88081379 4.07423662 4.11829435 4.80088767 5.08954527 6.14511487 6.17704844 6.43367566 3 B2 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392 0.97288344 1.55088613 1.81424717 1.84689604 2.00330639 2.26539827 2.64065381 3.42253610 3.88081379 4.07423662 4.11829435 4.80088767 5.08954527 6.14511487 6.17704844 6.43367566 4 A2 0.55394369 1.27786950 1.70170557 2.04552496 3.63018501 3.80207300 4.19578638 5.01616097 5.57994007 6.24674861 7.36294394 9.30999395 9.76310116 11.71617821 12.12373719 21.49956678 E(LUMO) : 0.05103221 au (symmetry 2) - E(HOMO) : -0.55017752 au (symmetry 3) ------------------------------------------ gap : 0.60120973 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.456 0.882 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.674537267822 @ Nuclear repulsion: 18.461538461538 @ Electronic energy: -131.136075729360 @ Final gradient norm: 0.000000642646 Date and time (Linux) : Thu Jan 23 17:09:01 2020 Host name : nazare053.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0023 -0.0069 -0.0043 0.0011 -0.0120 0.0040 2 C :s 0.0000 0.0076 0.3391 0.7715 0.4623 0.2370 -0.2478 3 C :s 0.0007 0.0052 0.0112 0.0229 -0.0378 1.3652 -0.3558 4 C :s -0.0031 -0.0140 -0.0716 -0.0233 0.1116 -0.2737 -0.7143 5 C :s -0.0001 -0.0058 -0.0666 -0.1248 0.1882 -6.5041 0.0736 6 C :pz 0.0002 0.0178 0.2234 0.0388 -0.7055 -0.1912 -0.0539 7 C :pz -0.0003 -0.0096 0.0006 0.0016 0.0032 0.1596 -0.2194 8 C :pz -0.0014 -0.0109 -0.0861 -0.0369 0.1130 -1.0918 0.5457 9 C :pz -0.0001 -0.0044 -0.0474 -0.0346 0.1131 -0.7072 -2.3469 10 C :dxx -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148 11 C :dyy -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148 12 C :dzz 0.0003 -0.0016 0.0049 0.0049 -0.0016 -0.0186 -0.0072 13 C :dxx 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402 14 C :dyy 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402 15 C :dzz -0.0017 0.0073 0.0079 -0.0044 -0.0263 0.2668 0.0051 16 C :dxx 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401 17 C :dyy 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401 18 C :dzz -0.0003 0.0012 0.0031 0.0060 -0.0079 0.7204 -0.6749 22 C :fxxz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010 23 C :fyyz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010 24 C :fzzz -0.0002 0.0008 0.0053 0.0012 -0.0035 0.0513 -0.1543 26 C :g500 -0.0001 -0.0005 -0.0002 0.0005 0.0016 -0.0113 0.0135 30 C :g500 0.0002 -0.0006 0.0006 0.0011 0.0007 -0.0086 -0.0118 31 O :s 1.0018 -0.0001 -0.0087 -0.0002 0.0014 0.0182 0.0264 32 O :s 0.0064 0.0004 0.8439 -0.4197 0.0648 0.2253 0.3080 33 O :s 0.0003 -0.0005 0.0063 -0.0052 0.0012 -0.2361 -0.3477 34 O :s -0.0024 -0.0005 -0.0146 -0.0106 0.0047 -0.2217 -0.3130 35 O :s -0.0022 0.0007 -0.0448 -0.0695 0.0065 2.9538 4.5989 36 O :pz -0.0097 -0.0003 -0.1311 -0.5252 0.5636 0.0142 -0.1660 37 O :pz 0.0070 -0.0006 0.0065 0.0073 -0.0027 -0.0275 0.0207 38 O :pz -0.0013 0.0022 -0.0291 0.0034 -0.0039 0.0262 -0.1748 39 O :pz 0.0020 -0.0000 0.0191 0.0289 0.0190 -0.6383 -1.1962 40 O :dxx -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106 41 O :dyy -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106 43 O :dxx 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195 44 O :dyy 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195 45 O :dzz 0.0015 -0.0002 0.0003 0.0059 -0.0032 -0.0263 -0.0474 46 O :dxx 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493 47 O :dyy 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493 48 O :dzz 0.0011 -0.0003 0.0150 0.0121 -0.0152 -0.1234 -0.1854 52 O :fxxz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011 53 O :fyyz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011 54 O :fzzz 0.0003 -0.0003 0.0012 -0.0011 0.0028 -0.0279 -0.0160 Orbital 8 9 10 11 12 13 14 1 C :s -0.0034 0.0039 -0.0000 -0.0009 -0.0642 -0.0162 0.0362 2 C :s 0.1550 0.3302 -0.0000 0.0003 -0.9281 -0.0196 0.2174 3 C :s -0.2142 0.4547 0.0000 -0.1375 3.5279 0.4426 -0.2468 4 C :s 3.0140 -1.1939 0.0000 1.6925 -2.9092 0.0085 -3.9908 5 C :s -0.7987 -1.9195 -0.0000 4.0095 -7.2527 0.7922 -1.0283 6 C :pz 0.3005 0.7014 -0.0000 0.0237 0.0839 1.0506 0.6558 7 C :pz -1.1010 -0.2740 0.0000 -0.8222 -0.1325 0.9377 5.2155 8 C :pz 6.3591 0.4248 -0.0000 4.4499 0.5375 -3.3466 -24.3117 9 C :pz -0.6338 -1.6945 0.0000 2.0473 -0.1942 1.8144 -0.8390 10 C :dxx 0.0169 0.0195 0.2019 0.0092 -0.0318 -0.0895 0.0576 11 C :dyy 0.0169 0.0195 -0.2019 0.0092 -0.0318 -0.0895 0.0576 12 C :dzz -0.0076 -0.0472 0.0000 -0.0088 -0.0823 0.1679 -0.2206 13 C :dxx -0.1189 -0.0061 -1.0440 -0.0774 0.6109 0.5510 -0.4186 14 C :dyy -0.1189 -0.0061 1.0440 -0.0774 0.6109 0.5510 -0.4186 15 C :dzz 0.1224 0.2096 0.0000 0.1216 0.9040 -0.8774 1.1301 16 C :dxx 0.1906 0.3820 0.6493 0.0287 2.1560 -0.1546 -0.2959 17 C :dyy 0.1906 0.3820 -0.6493 0.0287 2.1560 -0.1546 -0.2959 18 C :dzz 0.9999 -0.6875 0.0000 0.5204 1.8703 1.6341 -3.3975 19 C :fxxz -0.0234 -0.0088 -0.0002 -0.0202 0.0007 0.0279 0.1006 20 C :fyyz -0.0234 -0.0088 0.0002 -0.0202 0.0007 0.0279 0.1006 21 C :fzzz -0.0161 -0.0108 0.0000 -0.0004 0.0059 0.0132 0.0919 22 C :fxxz -0.5438 -0.0896 0.0055 -0.3475 -0.0266 0.4132 2.2967 23 C :fyyz -0.5438 -0.0896 -0.0055 -0.3475 -0.0266 0.4132 2.2967 24 C :fzzz -0.4068 -0.2183 0.0000 -0.2851 -0.0445 0.5255 2.0978 25 C :g500 0.0063 0.0092 0.0972 0.0052 -0.0029 -0.0424 0.0329 26 C :g500 0.0126 0.0183 0.0000 0.0103 -0.0059 -0.0848 0.0657 27 C :g500 0.0005 -0.0078 0.0973 -0.0067 -0.0289 0.0365 -0.0697 28 C :g500 0.0063 0.0092 -0.0972 0.0052 -0.0029 -0.0424 0.0329 29 C :g500 0.0005 -0.0078 -0.0973 -0.0067 -0.0289 0.0365 -0.0697 30 C :g500 0.0071 -0.0285 -0.0000 0.0006 -0.0293 0.0937 -0.1370 31 O :s 0.0406 -0.0030 0.0000 -0.1298 0.0050 -0.0183 -0.0101 32 O :s -0.0650 -0.2071 -0.0000 -0.1568 0.0141 -0.1488 -0.1318 33 O :s -0.2241 -0.1403 -0.0000 1.6873 -0.0529 0.3134 -0.4318 34 O :s -0.5252 0.0220 0.0000 2.1093 0.0244 0.0368 -0.3374 35 O :s -1.5915 3.3134 0.0000 -15.5465 -0.1549 -5.0999 13.3258 36 O :pz -0.0520 0.5963 -0.0000 -0.0761 -0.1954 0.5379 -0.4184 37 O :pz 0.1674 0.0873 0.0000 0.2062 0.1686 -0.7137 0.8924 38 O :pz -0.5753 -0.4717 -0.0000 -0.6617 -0.7844 3.0694 -3.7332 39 O :pz 2.9610 -1.0983 -0.0000 3.5639 0.9840 0.0503 -4.0414 40 O :dxx -0.0124 -0.0041 0.0040 0.0537 0.0001 0.0058 -0.0071 41 O :dyy -0.0124 -0.0041 -0.0040 0.0537 0.0001 0.0058 -0.0071 42 O :dzz -0.0215 0.0065 -0.0000 0.0485 -0.0052 0.0057 0.0224 43 O :dxx -0.0327 -0.0053 -0.0064 0.1065 -0.0074 0.0205 -0.0181 44 O :dyy -0.0327 -0.0053 0.0064 0.1065 -0.0074 0.0205 -0.0181 45 O :dzz 0.0473 -0.0351 -0.0000 0.1684 0.0060 0.0458 -0.1328 46 O :dxx -0.1787 -0.1616 0.0224 1.6539 -0.0265 0.2391 -0.4334 47 O :dyy -0.1787 -0.1616 -0.0224 1.6539 -0.0265 0.2391 -0.4334 48 O :dzz -0.5926 0.1531 -0.0000 1.3762 -0.0840 0.2173 0.0286 49 O :fxxz 0.0101 -0.0021 -0.0010 0.0042 0.0036 -0.0129 0.0140 50 O :fyyz 0.0101 -0.0021 0.0010 0.0042 0.0036 -0.0129 0.0140 52 O :fxxz 0.1056 0.0152 0.0001 0.0789 0.0633 -0.2786 0.3340 53 O :fyyz 0.1056 0.0152 -0.0001 0.0789 0.0633 -0.2786 0.3340 54 O :fzzz 0.1618 -0.0120 0.0000 0.1184 0.0819 -0.2837 0.2322 55 O :g500 -0.0027 -0.0019 0.0011 0.0190 -0.0004 0.0036 -0.0052 56 O :g500 -0.0053 -0.0039 -0.0000 0.0380 -0.0008 0.0072 -0.0104 57 O :g500 -0.0077 -0.0001 0.0014 0.0369 0.0013 0.0018 -0.0005 58 O :g500 -0.0027 -0.0019 -0.0011 0.0190 -0.0004 0.0036 -0.0052 59 O :g500 -0.0077 -0.0001 -0.0014 0.0369 0.0013 0.0018 -0.0005 60 O :g500 -0.0106 0.0035 -0.0000 0.0141 -0.0017 -0.0019 0.0190 Orbital 15 10 C :dxx 0.0524 11 C :dyy -0.0524 13 C :dxx -0.2944 14 C :dyy 0.2944 16 C :dxx 0.2284 17 C :dyy -0.2284 19 C :fxxz 0.0103 20 C :fyyz -0.0103 22 C :fxxz -0.0913 23 C :fyyz 0.0913 25 C :g500 0.0250 27 C :g500 0.0282 28 C :g500 -0.0250 29 C :g500 -0.0282 40 O :dxx -0.0390 41 O :dyy 0.0390 43 O :dxx 0.1193 44 O :dyy -0.1193 46 O :dxx -0.5129 47 O :dyy 0.5129 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865 2 C :px -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846 3 C :px 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136 4 C :px 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777 5 C :dxz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281 6 C :dxz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865 7 C :dxz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362 8 C :fxxx -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 9 C :fxyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 10 C :fxzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079 11 C :fxxx -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 12 C :fxyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 13 C :fxzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388 14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490 17 O :px -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908 18 O :px 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609 19 O :px 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139 20 O :px -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457 21 O :dxz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560 22 O :dxz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292 23 O :dxz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520 24 O :fxxx -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 25 O :fxyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 26 O :fxzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025 27 O :fxxx -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 28 O :fxyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 29 O :fxzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393 Orbital 8 9 10 11 1 C :px -0.0858 -0.0000 -0.0136 1.0239 2 C :px 0.1383 0.0000 -0.1221 -2.5205 3 C :px -0.7988 0.0000 0.3194 11.6651 4 C :px -0.1120 0.0000 -0.5435 -1.3260 5 C :dxz 0.7697 -0.0000 -0.6041 0.0298 6 C :dxz -4.6462 0.0000 3.7633 -0.1129 7 C :dxz 0.6542 -0.0000 -1.0313 -0.0158 8 C :fxxx 0.0082 0.0230 -0.0064 -0.0948 9 C :fxyy 0.0082 -0.0691 -0.0064 -0.0948 10 C :fxzz -0.0030 -0.0000 0.0399 -0.1018 11 C :fxxx 0.0907 -0.2144 0.0875 -1.6969 12 C :fxyy 0.0907 0.6431 0.0875 -1.6969 13 C :fxzz 0.1112 -0.0000 -0.4883 -1.6646 14 C :g500 0.3977 -0.0008 -0.3048 0.0128 15 C :g500 0.3977 0.0024 -0.3048 0.0128 16 C :g500 0.3882 -0.0000 -0.3341 0.0042 17 O :px 0.5328 0.0000 0.4251 0.1047 18 O :px 2.6349 -0.0000 2.5823 0.5493 19 O :px -9.7300 0.0000 -9.4161 -1.9604 20 O :px 1.0642 -0.0000 1.5035 0.2550 21 O :dxz -0.0214 -0.0000 0.0170 -0.0005 22 O :dxz 0.0535 0.0000 -0.0532 0.0255 23 O :dxz -0.6550 -0.0000 -0.0486 -0.1387 24 O :fxxx 0.0432 0.0011 0.0432 0.0079 25 O :fxyy 0.0432 -0.0033 0.0432 0.0079 26 O :fxzz 0.0391 -0.0000 0.0297 0.0029 27 O :fxxx 1.1195 -0.0097 1.0769 0.2134 28 O :fxyy 1.1195 0.0290 1.0769 0.2134 29 O :fxzz 1.1278 -0.0000 1.2235 0.2473 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865 2 C :py -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846 3 C :py 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136 4 C :py 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777 5 C :dyz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281 6 C :dyz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865 7 C :dyz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362 8 C :fxxy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 9 C :fyyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055 10 C :fyzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079 11 C :fxxy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 12 C :fyyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144 13 C :fyzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388 14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171 16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490 17 O :py -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908 18 O :py 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609 19 O :py 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139 20 O :py -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457 21 O :dyz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560 22 O :dyz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292 23 O :dyz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520 24 O :fxxy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 25 O :fyyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019 26 O :fyzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025 27 O :fxxy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 28 O :fyyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135 29 O :fyzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393 Orbital 8 9 10 11 1 C :py -0.0858 -0.0000 -0.0136 1.0239 2 C :py 0.1383 0.0000 -0.1221 -2.5205 3 C :py -0.7988 -0.0000 0.3194 11.6651 4 C :py -0.1120 0.0000 -0.5435 -1.3260 5 C :dyz 0.7697 -0.0000 -0.6041 0.0298 6 C :dyz -4.6462 0.0000 3.7633 -0.1129 7 C :dyz 0.6542 -0.0000 -1.0313 -0.0158 8 C :fxxy 0.0082 -0.0691 -0.0064 -0.0948 9 C :fyyy 0.0082 0.0230 -0.0064 -0.0948 10 C :fyzz -0.0030 0.0000 0.0399 -0.1018 11 C :fxxy 0.0907 0.6431 0.0875 -1.6969 12 C :fyyy 0.0907 -0.2144 0.0875 -1.6969 13 C :fyzz 0.1112 0.0000 -0.4883 -1.6646 14 C :g500 0.3977 0.0024 -0.3048 0.0128 15 C :g500 0.3977 -0.0008 -0.3048 0.0128 16 C :g500 0.3882 -0.0000 -0.3341 0.0042 17 O :py 0.5328 0.0000 0.4251 0.1047 18 O :py 2.6349 -0.0000 2.5823 0.5493 19 O :py -9.7300 0.0000 -9.4161 -1.9604 20 O :py 1.0642 0.0000 1.5035 0.2550 21 O :dyz -0.0214 0.0000 0.0170 -0.0005 22 O :dyz 0.0535 -0.0000 -0.0532 0.0255 23 O :dyz -0.6550 -0.0000 -0.0486 -0.1387 24 O :fxxy 0.0432 -0.0033 0.0432 0.0079 25 O :fyyy 0.0432 0.0011 0.0432 0.0079 26 O :fyzz 0.0391 -0.0000 0.0297 0.0029 27 O :fxxy 1.1195 0.0290 1.0769 0.2134 28 O :fyyy 1.1195 -0.0097 1.0769 0.2134 29 O :fyzz 1.1278 -0.0000 1.2235 0.2473 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4039 -0.1048 1.1547 0.0991 -1.1014 -2.4510 -0.1998 2 C :dxy 2.0881 0.5888 -6.9633 -0.5880 4.8045 11.2518 0.8915 3 C :dxy -1.2985 -0.4567 1.2060 0.2863 -0.4666 -0.9710 -0.2757 4 C :fxyz 0.0005 -0.0206 -0.0001 -0.1089 0.0506 -0.0415 -0.0146 5 C :fxyz -0.0110 0.1827 -0.0380 1.1137 -0.3569 0.2372 -0.2336 6 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938 7 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938 8 C :g500 -0.1945 -0.0563 0.5970 0.0506 -0.4226 -1.2559 -0.1019 9 O :dxy -0.0080 0.0781 0.0098 -0.0166 -0.0162 -0.0030 -0.0217 10 O :dxy 0.0127 -0.2385 -0.0499 0.0395 0.3317 -0.0575 -0.9256 11 O :dxy -0.0448 1.0258 0.0598 -0.6316 -0.0403 -0.0483 0.8737 12 O :fxyz 0.0019 -0.0014 -0.0033 -0.0003 0.0682 -0.0385 0.0293 13 O :fxyz -0.0002 0.0021 0.0335 -0.0343 -0.8430 0.5344 -0.3626 14 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386 15 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386 16 O :g500 -0.0027 0.0140 0.0025 -0.0055 -0.0022 -0.0069 -0.0446 Orbital 8 9 10 1 C :dxy -0.0000 0.2384 -0.0342 2 C :dxy 0.0000 -1.1527 0.1398 3 C :dxy -0.0000 -0.0055 0.0704 4 C :fxyz -0.0000 -0.2172 -1.1748 5 C :fxyz 0.0000 -0.2007 0.6959 6 C :g500 -0.2886 0.2215 -0.0418 7 C :g500 0.2886 0.2215 -0.0418 8 C :g500 -0.0000 -0.5496 0.1725 9 O :dxy 0.0000 0.0325 0.0353 10 O :dxy -0.0000 -0.0242 -0.0954 11 O :dxy 0.0000 0.2508 -0.2514 12 O :fxyz 0.0000 0.0367 -0.0045 13 O :fxyz 0.0000 -0.5961 0.1824 14 O :g500 -0.0026 0.0207 0.0206 15 O :g500 0.0026 0.0207 0.0206 16 O :g500 0.0000 -0.0541 -0.0087 Total CPU time used in SIRIUS : 2.55 seconds Total wall time used in SIRIUS : 0.91 seconds Date and time (Linux) : Thu Jan 23 17:09:01 2020 Host name : nazare053.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6614 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4599 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -113.1007010445199654 Iter. 1: Coupled cluster CC2 energy : -113.0979794843231758 Iter. 2: Coupled cluster CC2 energy : -113.1156881526882358 Iter. 3: Coupled cluster CC2 energy : -113.1276754459001097 Iter. 4: Coupled cluster CC2 energy : -113.1274041254386731 Iter. 5: Coupled cluster CC2 energy : -113.1271497680730391 Iter. 6: Coupled cluster CC2 energy : -113.1272553731741226 Iter. 7: Coupled cluster CC2 energy : -113.1272569269012109 Iter. 8: Coupled cluster CC2 energy : -113.1272476930083712 Iter. 9: Coupled cluster CC2 energy : -113.1272479213283049 Iter. 10: Coupled cluster CC2 energy : -113.1272479846457486 Iter. 11: Coupled cluster CC2 energy : -113.1272481115019417 Iter. 12: Coupled cluster CC2 energy : -113.1272480894529764 Iter. 13: Coupled cluster CC2 energy : -113.1272481089030038 Iter. 14: Coupled cluster CC2 energy : -113.1272481039282241 CC2 energy converged to within 0.10D-07 is -113.127248103928 Final 2-norm of the CC vector function: 6.47428387D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6745372678 Total MP2 energy: -113.1007010445 Total CC2 energy: -113.1272481039 +--------------------------------------------+ ! 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: 59270 Converging for 2 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2561252642 6.9695229694 2 0.3291540308 8.9567367962 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.871122839751820 @@ 1 2 -112.798094073133285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1208 % Double Excitation Contribution : 5.8792 % ||T1||/||T2|| : 4.0011 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 | 166 | | 0.664052 | | 3 3 | 1 1 | 197 | | -0.664052 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101180 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.055723 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101180 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.055723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1426 % Double Excitation Contribution : 9.8574 % ||T1||/||T2|| : 3.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.223351 | | 2 2 | 1 1 | 166 | | 0.610861 | | 3 3 | 1 1 | 197 | | 0.610861 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.107527 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.178504 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.107527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189887 Printed all double excitations greater than 0.062793 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1957924155 5.3277826447 2 0.2225405257 6.0556357459 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.931455688385142 @@ 1 2 -112.904707578274341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4600 % Double Excitation Contribution (+/-): 0.9057 % / 0.6343 % ||T1||/||T2|| : 7.9958 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 | 166 | | 0.673916 | | 3 3 | 1 1 | 197 | | 0.673916 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1989 % Double Excitation Contribution (+/-): 0.3483 % / 1.4528 % ||T1||/||T2|| : 7.3838 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 | 166 | | -0.675986 | | 3 3 | 1 1 | 197 | | 0.675986 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.080681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026841 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2437355227 6.6323809534 2 0.4495765802 12.2336010555 3 0.4787874443 13.0284691019 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.883512581243352 @@ 2 2 -112.677671523731092 @@ 2 3 -112.648460659623851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3903 % Double Excitation Contribution : 5.6097 % ||T1||/||T2|| : 4.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.934494 | | 2 1 | 2 3 | 64 | | -0.205332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.094803 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072195 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.113342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194309 Printed all double excitations greater than 0.047370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2686 % Double Excitation Contribution : 10.7314 % ||T1||/||T2|| : 2.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.218074 | | 2 1 | 1 2 | 32 | | 0.869619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.081249 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.139439 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.175217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.188964 Printed all double excitations greater than 0.065518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7538 % Double Excitation Contribution : 7.2462 % ||T1||/||T2|| : 3.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.884525 | | 1 2 | 2 1 | 95 | | 0.297684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 20 3 3 | 69 130 | 21225 | 0.059366 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.142069 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.063626 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.118861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192618 Printed all double excitations greater than 0.053837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1859135147 5.0589640776 2 0.3713017327 10.1036341076 3 0.4607938839 12.5388394160 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.941334589255547 @@ 2 2 -112.755946371179803 @@ 2 3 -112.666454220041842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8446 % Double Excitation Contribution (+/-): 0.3367 % / 0.8187 % ||T1||/||T2|| : 9.2493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.949393 | | 2 1 | 2 3 | 64 | | -0.243099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.030587 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039975 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.021714 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.030373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3048 % Double Excitation Contribution (+/-): 0.7355 % / 1.9597 % ||T1||/||T2|| : 6.0086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.934887 | | 2 1 | 2 2 | 33 | | 0.251846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.036115 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.047779 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.063259 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.049203 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.034802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0252 % Double Excitation Contribution (+/-): 0.5584 % / 1.4164 % ||T1||/||T2|| : 7.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.749034 | | 1 2 | 2 1 | 95 | | 0.565128 | | 1 2 | 4 1 | 97 | | -0.258676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.032570 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051476 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.040299 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.045956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028105 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2437355227 6.6323809534 2 0.4495765802 12.2336010555 3 0.4787874443 13.0284691019 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.883512581243352 @@ 3 2 -112.677671523731092 @@ 3 3 -112.648460659623836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3903 % Double Excitation Contribution : 5.6097 % ||T1||/||T2|| : 4.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.934494 | | 3 1 | 2 3 | 64 | | -0.205332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.113342 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072195 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.094803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194309 Printed all double excitations greater than 0.047370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2686 % Double Excitation Contribution : 10.7314 % ||T1||/||T2|| : 2.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.218074 | | 3 1 | 1 2 | 32 | | 0.869619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.081249 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.175217 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.139439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.188964 Printed all double excitations greater than 0.065518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7538 % Double Excitation Contribution : 7.2462 % ||T1||/||T2|| : 3.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.884525 | | 1 3 | 2 1 | 111 | | 0.297684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 42 3 3 | 93 152 | 24857 | 0.059366 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.142069 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.063626 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.118861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192618 Printed all double excitations greater than 0.053837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1859135147 5.0589640776 2 0.3713017327 10.1036341076 3 0.4607938839 12.5388394160 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.941334589255547 @@ 3 2 -112.755946371179803 @@ 3 3 -112.666454220041828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8446 % Double Excitation Contribution (+/-): 0.3367 % / 0.8187 % ||T1||/||T2|| : 9.2493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.949393 | | 3 1 | 2 3 | 64 | | -0.243099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030373 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.021714 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039975 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.030587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3048 % Double Excitation Contribution (+/-): 0.7355 % / 1.9597 % ||T1||/||T2|| : 6.0086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.934887 | | 3 1 | 2 2 | 33 | | 0.251846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034802 | | 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.036115 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.049203 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.063259 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.047779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0252 % Double Excitation Contribution (+/-): 0.5584 % / 1.4164 % ||T1||/||T2|| : 7.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.749034 | | 1 3 | 2 1 | 111 | | 0.565128 | | 1 3 | 4 1 | 113 | | -0.258676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051476 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.032570 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.045956 | | 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.040299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028105 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 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 0.2452453960 6.6734666952 2 0.2561243747 6.9694987661 3 0.5558064340 15.1242624212 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.882002707969690 @@ 4 2 -112.871123729204513 @@ 4 3 -112.571441669955163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2612 % Double Excitation Contribution : 6.7388 % ||T1||/||T2|| : 3.7201 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 | 80 | | 0.660465 | | 3 2 | 1 1 | 49 | | -0.660453 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.090161 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.090162 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.090161 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.090162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.193144 Printed all double excitations greater than 0.051918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0911 % Double Excitation Contribution : 7.9089 % ||T1||/||T2|| : 3.4123 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 | 80 | | 0.656851 | | 3 2 | 1 1 | 49 | | 0.656861 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.103772 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096389 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096389 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.103772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.191928 Printed all double excitations greater than 0.056245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1127 % Double Excitation Contribution : 8.8873 % ||T1||/||T2|| : 3.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.647773 | | 3 2 | 2 1 | 50 | | 0.647811 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.114747 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.107180 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.107175 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.114742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190906 Printed all double excitations greater than 0.059623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 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 0.2225384472 6.0555791878 2 0.2438846699 6.6364394567 3 0.5561772299 15.1343522915 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.904709656743123 @@ 4 2 -112.883363433986176 @@ 4 3 -112.571070874033239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1988 % Double Excitation Contribution (+/-): 0.3484 % / 1.4528 % ||T1||/||T2|| : 7.3836 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 | 80 | | 0.675986 | | 3 2 | 1 1 | 49 | | 0.675991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042229 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038452 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038452 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7933 % Double Excitation Contribution (+/-): 0.3862 % / 1.8206 % ||T1||/||T2|| : 6.6570 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 | 80 | | 0.676493 | | 3 2 | 1 1 | 49 | | -0.676492 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.049866 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.042276 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.042275 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0281 % Double Excitation Contribution (+/-): 0.8021 % / 2.1697 % ||T1||/||T2|| : 5.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.670072 | | 3 2 | 2 1 | 50 | | 0.670227 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.057523 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.041778 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.053606 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.041768 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.053593 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.057510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034478 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.1272481039282241 Iter. 1: Coupled cluster CCSD energy : -113.0575224986156400 Iter. 2: Coupled cluster CCSD energy : -113.0789975459383214 Iter. 3: Coupled cluster CCSD energy : -113.0859003099687357 Iter. 4: Coupled cluster CCSD energy : -113.0860760117440407 Iter. 5: Coupled cluster CCSD energy : -113.0859478211809659 Iter. 6: Coupled cluster CCSD energy : -113.0857541595793663 Iter. 7: Coupled cluster CCSD energy : -113.0856630425057290 Iter. 8: Coupled cluster CCSD energy : -113.0856603071918016 Iter. 9: Coupled cluster CCSD energy : -113.0856539763319830 Iter. 10: Coupled cluster CCSD energy : -113.0856556632400043 Iter. 11: Coupled cluster CCSD energy : -113.0856545262277706 Iter. 12: Coupled cluster CCSD energy : -113.0856544640199388 Iter. 13: Coupled cluster CCSD energy : -113.0856543996876837 Iter. 14: Coupled cluster CCSD energy : -113.0856544085493454 CCSD energy converged to within 0.10D-07 is -113.085654408549 Final 2-norm of the CC vector function: 2.94215631D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6745372678 Total RSTAR energy: -113.1272481039 Total CCSD energy: -113.0856544085 +--------------------------------------------+ ! 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: 59270 Converging for 2 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 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 0.2244525472 6.1076644986 2 0.3559721586 9.6864951744 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.861201861353905 @@ 1 2 -112.729682249998987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5700 % Double Excitation Contribution : 7.4300 % ||T1||/||T2|| : 3.5297 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 | 166 | | 0.658173 | | 3 3 | 1 1 | 197 | | -0.658173 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.117902 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061491 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.117902 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192427 Printed all double excitations greater than 0.054516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9399 % Double Excitation Contribution : 8.0601 % ||T1||/||T2|| : 3.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.282222 | | 2 2 | 1 1 | 166 | | 0.597358 | | 3 3 | 1 1 | 197 | | 0.597358 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.106173 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.110456 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.106173 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.064559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.191771 Printed all double excitations greater than 0.056781 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 4 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 0.1687575123 4.5921255068 2 0.1972167468 5.3665406705 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.916896896201720 @@ 1 2 -112.888437661725817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6269 % Double Excitation Contribution (+/-): 0.6742 % / 0.6989 % ||T1||/||T2|| : 8.4751 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 | 166 | | 0.674208 | | 3 3 | 1 1 | 197 | | 0.674208 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.057149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2742 % Double Excitation Contribution (+/-): 0.2209 % / 1.5049 % ||T1||/||T2|| : 7.5461 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 | 166 | | -0.676193 | | 3 3 | 1 1 | 197 | | 0.676193 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.079123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026274 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 7 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 0.2366239991 6.4388665528 2 0.4317741896 11.7491733658 3 0.4705707929 12.8048826427 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.849030409448986 @@ 2 2 -112.653880218926304 @@ 2 3 -112.615083615681684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5167 % Double Excitation Contribution : 5.4833 % ||T1||/||T2|| : 4.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.933843 | | 2 1 | 2 3 | 64 | | -0.214225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071893 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072089 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.105160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0743 % Double Excitation Contribution : 25.9257 % ||T1||/||T2|| : 1.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.210496 | | 2 1 | 1 2 | 32 | | 0.786568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.161622 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.345612 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.190535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.172133 Printed all double excitations greater than 0.101835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8364 % Double Excitation Contribution : 8.1636 % ||T1||/||T2|| : 3.3540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.780300 | | 1 2 | 2 1 | 95 | | 0.477369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.063025 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.083144 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.119040 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.062555 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.071220 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.064275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191663 Printed all double excitations greater than 0.057144 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 10 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 0.1746008825 4.7511316976 2 0.3655144278 9.9461535298 3 0.4440770343 12.0839507978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.911053526029463 @@ 2 2 -112.720139980726003 @@ 2 3 -112.641577374297725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7889 % Double Excitation Contribution (+/-): 0.2144 % / 0.9967 % ||T1||/||T2|| : 9.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.946596 | | 2 1 | 2 3 | 64 | | -0.252298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.022996 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.037653 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.024063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7573 % Double Excitation Contribution (+/-): 0.3917 % / 2.8510 % ||T1||/||T2|| : 5.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.927452 | | 2 1 | 2 2 | 33 | | 0.247237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.042440 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.041056 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.087468 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.039796 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9167 % Double Excitation Contribution (+/-): 0.2880 % / 1.7953 % ||T1||/||T2|| : 6.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.630034 | | 1 2 | 2 1 | 95 | | 0.647313 | | 1 2 | 4 1 | 97 | | -0.343144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.044064 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.031337 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.043049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028867 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 13 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 0.2366239991 6.4388665528 2 0.4317741896 11.7491733658 3 0.4705707929 12.8048826427 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.849030409449000 @@ 3 2 -112.653880218926304 @@ 3 3 -112.615083615681669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5167 % Double Excitation Contribution : 5.4833 % ||T1||/||T2|| : 4.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.933843 | | 3 1 | 2 3 | 64 | | -0.214225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.105160 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072089 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0743 % Double Excitation Contribution : 25.9257 % ||T1||/||T2|| : 1.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.210496 | | 3 1 | 1 2 | 32 | | 0.786568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.345612 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.161622 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.190535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.172133 Printed all double excitations greater than 0.101835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8364 % Double Excitation Contribution : 8.1636 % ||T1||/||T2|| : 3.3540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.780300 | | 1 3 | 2 1 | 111 | | 0.477369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083144 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.119040 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.062555 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.063025 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.071220 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.064275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191663 Printed all double excitations greater than 0.057144 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 16 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 0.1746008825 4.7511316976 2 0.3655144278 9.9461535298 3 0.4440770343 12.0839507978 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.911053526029477 @@ 3 2 -112.720139980726017 @@ 3 3 -112.641577374297711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7889 % Double Excitation Contribution (+/-): 0.2144 % / 0.9967 % ||T1||/||T2|| : 9.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.946596 | | 3 1 | 2 3 | 64 | | -0.252298 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.037653 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.024063 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.022996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7573 % Double Excitation Contribution (+/-): 0.3917 % / 2.8510 % ||T1||/||T2|| : 5.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.927452 | | 3 1 | 2 2 | 33 | | 0.247237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039796 | | 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.042440 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.087468 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.041056 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9167 % Double Excitation Contribution (+/-): 0.2880 % / 1.7953 % ||T1||/||T2|| : 6.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.630034 | | 1 3 | 2 1 | 111 | | 0.647313 | | 1 3 | 4 1 | 113 | | -0.343144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.031337 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.043049 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.044064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028867 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 19 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 0.2206541723 6.0043054595 2 0.2244523489 6.1076591041 3 0.5571758427 15.1615259269 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.865000236266781 @@ 4 2 -112.861202059601226 @@ 4 3 -112.528478565896947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5909 % Double Excitation Contribution : 7.4091 % ||T1||/||T2|| : 3.5351 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 | 80 | | 0.657992 | | 3 2 | 1 1 | 49 | | -0.657991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.097300 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.097300 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.097300 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.097300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9042 % Double Excitation Contribution : 10.0958 % ||T1||/||T2|| : 2.9842 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 | 80 | | 0.648628 | | 3 2 | 1 1 | 49 | | 0.648628 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.122191 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.110194 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.110194 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.122191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.189636 Printed all double excitations greater than 0.063548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8842 % Double Excitation Contribution : 8.1158 % ||T1||/||T2|| : 3.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.650986 | | 3 2 | 2 1 | 50 | | 0.651019 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.101254 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.075956 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.075953 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.101249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056976 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 22 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 0.1972175348 5.3665621122 2 0.2144402132 5.8352150304 3 0.5557807885 15.1235645737 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.888436873754756 @@ 4 2 -112.871214195387381 @@ 4 3 -112.529873620002363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2742 % Double Excitation Contribution (+/-): 0.2210 % / 1.5048 % ||T1||/||T2|| : 7.5462 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 | 80 | | 0.676195 | | 3 2 | 1 1 | 49 | | 0.676195 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044597 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034525 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034525 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5601 % Double Excitation Contribution (+/-): 0.2234 % / 2.2165 % ||T1||/||T2|| : 6.3234 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 | 80 | | 0.675595 | | 3 2 | 1 1 | 49 | | -0.675594 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.057494 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040895 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.040895 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5486 % Double Excitation Contribution (+/-): 0.3324 % / 2.1190 % ||T1||/||T2|| : 6.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.671960 | | 3 2 | 2 1 | 50 | | 0.672084 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.050691 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.040867 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.040859 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.050682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031314 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0856544085493454 Iter. 1: Coupled cluster CC3 energy : -113.1246763602572400 Iter. 2: Coupled cluster CC3 energy : -113.1198238189825531 Iter. 3: Coupled cluster CC3 energy : -113.1213110293915065 Iter. 4: Coupled cluster CC3 energy : -113.1221114174292808 Iter. 5: Coupled cluster CC3 energy : -113.1220653633462092 Iter. 6: Coupled cluster CC3 energy : -113.1221010661918598 Iter. 7: Coupled cluster CC3 energy : -113.1221099643554879 Iter. 8: Coupled cluster CC3 energy : -113.1221091931939640 Iter. 9: Coupled cluster CC3 energy : -113.1221093868289103 Iter. 10: Coupled cluster CC3 energy : -113.1221093159453090 Iter. 11: Coupled cluster CC3 energy : -113.1221093834716669 Iter. 12: Coupled cluster CC3 energy : -113.1221094224462433 Iter. 13: Coupled cluster CC3 energy : -113.1221094230761821 CC3 energy converged to within 0.10D-07 is -113.122109423076 Final 2-norm of the CC vector function: 8.34467146D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6745372678 Total RSTAR energy: -113.0856544085 Total CC3 energy: -113.1221094231 +--------------------------------------------+ ! 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: 59270 Converging for 2 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 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= 0.355972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2306834946 6.2772172032 2 0.3514506196 9.5634578406 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.891425928448413 @@ 1 2 -112.770658803482320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7993 % Double Excitation Contribution : 10.2007 % ||T1||/||T2|| : 2.9670 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 | 166 | | 0.648666 | | 3 3 | 1 1 | 197 | | -0.648666 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.146008 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082623 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.146008 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.189525 Printed all double excitations greater than 0.063877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0843 % Double Excitation Contribution : 14.9157 % ||T1||/||T2|| : 2.3884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.273316 | | 2 2 | 1 1 | 166 | | 0.565929 | | 3 3 | 1 1 | 197 | | 0.565929 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.151157 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.078274 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.175903 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.151157 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.078274 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.098479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9021 Printed all single excitations greater than 0.184482 Printed all double excitations greater than 0.077242 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230706 6.277817 2 0.351437 9.563088 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.770672400675494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8098 % Double Excitation Contribution : 10.1902 % ||T1||/||T2|| : 2.9687 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 | 166 | | 0.648706 | | 3 3 | 1 1 | 197 | | -0.648706 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.145898 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082545 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.145898 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.189536 Printed all double excitations greater than 0.063844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1249 % Double Excitation Contribution : 14.8751 % ||T1||/||T2|| : 2.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.273263 | | 2 2 | 1 1 | 166 | | 0.566154 | | 3 3 | 1 1 | 197 | | 0.566154 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.150925 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.078134 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.175451 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.150925 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.078134 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.098399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.184526 Printed all double excitations greater than 0.077136 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231286 6.293608 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231285 6.293582 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.890824529445936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0854 % Double Excitation Contribution : 9.9146 % ||T1||/||T2|| : 3.0143 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 | 166 | | 0.649733 | | 3 3 | 1 1 | 197 | | -0.649733 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.142936 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.080636 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.142936 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.080636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.189827 Printed all double excitations greater than 0.062975 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 4 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= 0.197217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1813519535 4.9348376852 2 0.2074276325 5.6443930046 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.940757469528322 @@ 1 2 -112.914681790543071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0430 % Double Excitation Contribution (+/-): 1.1318 % / 0.8252 % ||T1||/||T2|| : 7.0781 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 | 166 | | 0.672768 | | 3 3 | 1 1 | 197 | | 0.672768 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.079773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4821 % Double Excitation Contribution (+/-): 0.2541 % / 2.2638 % ||T1||/||T2|| : 6.2222 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 | 166 | | -0.673914 | | 3 3 | 1 1 | 197 | | 0.673914 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.105346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.031736 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181360 4.935068 2 0.207415 5.644056 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.914694162377330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0374 % Double Excitation Contribution (+/-): 1.1368 % / 0.8258 % ||T1||/||T2|| : 7.0678 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 | 166 | | 0.672750 | | 3 3 | 1 1 | 197 | | 0.672750 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.080003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4751 % Double Excitation Contribution (+/-): 0.2543 % / 2.2706 % ||T1||/||T2|| : 6.2133 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 | 166 | | -0.673889 | | 3 3 | 1 1 | 197 | | 0.673889 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.105581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031780 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181333 4.934333 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.940776030432176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0517 % Double Excitation Contribution (+/-): 1.1236 % / 0.8247 % ||T1||/||T2|| : 7.0941 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 | 166 | | 0.672798 | | 3 3 | 1 1 | 197 | | 0.672798 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.079378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027916 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 7 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= 0.470571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2350909327 6.3971496934 2 0.3946919343 10.7401138676 3 0.4727627398 12.8645285516 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.887018490398049 @@ 2 2 -112.727417488820976 @@ 2 3 -112.649346683320729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1885 % Double Excitation Contribution : 7.8115 % ||T1||/||T2|| : 3.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.927468 | | 2 1 | 2 3 | 64 | | -0.196047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101077 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080261 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6727 % Double Excitation Contribution : 52.3273 % ||T1||/||T2|| : 0.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.651028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.255999 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.507324 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.308926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.138091 Printed all double excitations greater than 0.144675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0394 % Double Excitation Contribution : 13.9606 % ||T1||/||T2|| : 2.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.694262 | | 1 2 | 2 1 | 95 | | 0.551494 | | 1 2 | 4 1 | 97 | | -0.228895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.095195 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.137896 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.083549 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.146049 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.125329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.185515 Printed all double excitations greater than 0.074728 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235077 6.396759 2 0.394628 10.738370 3 0.472757 12.864375 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.649352334752720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1846 % Double Excitation Contribution : 7.8154 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.927454 | | 2 1 | 2 3 | 64 | | -0.196032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101126 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080269 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192026 Printed all double excitations greater than 0.055912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6481 % Double Excitation Contribution : 52.3519 % ||T1||/||T2|| : 0.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.650870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.256129 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.507459 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.308971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.138055 Printed all double excitations greater than 0.144709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0357 % Double Excitation Contribution : 13.9643 % ||T1||/||T2|| : 2.4822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.694230 | | 1 2 | 2 1 | 95 | | 0.551495 | | 1 2 | 4 1 | 97 | | -0.228896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.095224 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.137947 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.083589 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.146070 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.125312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.185511 Printed all double excitations greater than 0.074738 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235576 6.410354 2 0.396792 10.797272 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235562 6.409969 2 0.396735 10.795720 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.725374018037542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3304 % Double Excitation Contribution : 7.6696 % ||T1||/||T2|| : 3.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.927988 | | 2 1 | 2 3 | 64 | | -0.196718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099242 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080066 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.137025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192177 Printed all double excitations greater than 0.055388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5227 % Double Excitation Contribution : 51.4773 % ||T1||/||T2|| : 0.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.656453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.250894 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.502612 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.307577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.139316 Printed all double excitations greater than 0.143495 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236530 6.436309 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236525 6.436174 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 -112.885584368024453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5844 % Double Excitation Contribution : 7.4156 % ||T1||/||T2|| : 3.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.928897 | | 2 1 | 2 3 | 64 | | -0.197939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095946 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.079657 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.133631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054463 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 10 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= 0.444077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1730395166 4.7086447686 2 0.3518117086 9.5732835711 3 0.4102420134 11.1632530457 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.949069906517309 @@ 2 2 -112.770297714521263 @@ 2 3 -112.711867409674653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1713 % Double Excitation Contribution (+/-): 0.3267 % / 1.5020 % ||T1||/||T2|| : 7.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.944791 | | 2 1 | 2 3 | 64 | | -0.236757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033610 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.051537 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027975 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.028147 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9139 % Double Excitation Contribution (+/-): 1.7061 % / 9.3800 % ||T1||/||T2|| : 2.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.881470 | | 2 1 | 2 2 | 33 | | 0.230071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.109061 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.172033 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.073672 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.173317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.188588 Printed all double excitations greater than 0.066592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7778 % Double Excitation Contribution (+/-): 10.6539 % / 56.5683 % ||T1||/||T2|| : 0.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.172908 | | 1 2 | 4 1 | 97 | | -0.131001 | | 2 1 | 1 2 | 32 | | -0.476862 | | 2 1 | 2 2 | 33 | | 0.115389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.279444 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.435699 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.498415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8967 Printed all single excitations greater than 0.114504 Printed all double excitations greater than 0.163978 Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173310 4.716007 2 0.352369 9.588459 3 0.411400 11.194775 Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173303 4.715825 2 0.352366 9.588378 3 0.411363 11.193744 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.710746904023736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1840 % Double Excitation Contribution (+/-): 0.3244 % / 1.4916 % ||T1||/||T2|| : 7.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.944879 | | 2 1 | 2 3 | 64 | | -0.237019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033354 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.051252 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027754 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.028037 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1803 % Double Excitation Contribution (+/-): 1.6424 % / 9.1774 % ||T1||/||T2|| : 2.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.883393 | | 2 1 | 2 2 | 33 | | 0.230515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.106751 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.169746 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.072647 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.171262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.188871 Printed all double excitations greater than 0.065787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5591 % Double Excitation Contribution (+/-): 10.7204 % / 56.7205 % ||T1||/||T2|| : 0.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.177947 | | 1 2 | 4 1 | 97 | | -0.133822 | | 2 1 | 1 2 | 32 | | -0.471853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.280338 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.434806 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.164438 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.499890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.114121 Printed all double excitations greater than 0.164245 Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173753 4.728070 2 0.353265 9.612837 Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173749 4.727952 2 0.353268 9.612923 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.768841002679636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2047 % Double Excitation Contribution (+/-): 0.3206 % / 1.4747 % ||T1||/||T2|| : 7.3960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.945026 | | 2 1 | 2 3 | 64 | | -0.237460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.032946 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.050786 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027407 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.027857 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6064 % Double Excitation Contribution (+/-): 1.5430 % / 8.8506 % ||T1||/||T2|| : 2.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.886437 | | 2 1 | 2 2 | 33 | | 0.231263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.103040 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.166107 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.071012 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.167792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189321 Printed all double excitations greater than 0.064478 Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174988 4.761654 Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174983 4.761526 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.947126557231783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2611 % Double Excitation Contribution (+/-): 0.3108 % / 1.4281 % ||T1||/||T2|| : 7.5172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.945410 | | 2 1 | 2 3 | 64 | | -0.238600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.031868 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049547 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.026393 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.027312 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026373 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 13 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= 0.470571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2350909327 6.3971496934 2 0.3946919343 10.7401138676 3 0.4727627398 12.8645285516 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.887018490398049 @@ 3 2 -112.727417488820961 @@ 3 3 -112.649346683320744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1885 % Double Excitation Contribution : 7.8115 % ||T1||/||T2|| : 3.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.927468 | | 3 1 | 2 3 | 64 | | -0.196047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138883 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080261 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6727 % Double Excitation Contribution : 52.3273 % ||T1||/||T2|| : 0.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.651028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.507324 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.255999 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.308926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.138091 Printed all double excitations greater than 0.144675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0394 % Double Excitation Contribution : 13.9606 % ||T1||/||T2|| : 2.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.694262 | | 1 3 | 2 1 | 111 | | 0.551494 | | 1 3 | 4 1 | 113 | | -0.228895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.137896 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.095195 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.083549 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.125329 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.146049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.185515 Printed all double excitations greater than 0.074728 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235077 6.396759 2 0.394628 10.738370 3 0.472757 12.864375 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.649352334752749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1846 % Double Excitation Contribution : 7.8154 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.927454 | | 3 1 | 2 3 | 64 | | -0.196032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138932 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080269 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192026 Printed all double excitations greater than 0.055912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6481 % Double Excitation Contribution : 52.3519 % ||T1||/||T2|| : 0.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.650870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.507459 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.256129 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.308971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.138055 Printed all double excitations greater than 0.144709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0357 % Double Excitation Contribution : 13.9643 % ||T1||/||T2|| : 2.4822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.694230 | | 1 3 | 2 1 | 111 | | 0.551495 | | 1 3 | 4 1 | 113 | | -0.228896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.137947 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.095224 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.083589 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.125312 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.146070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.185511 Printed all double excitations greater than 0.074738 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235576 6.410354 2 0.396792 10.797272 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235562 6.409969 2 0.396735 10.795720 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.725374018037527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3304 % Double Excitation Contribution : 7.6696 % ||T1||/||T2|| : 3.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.927988 | | 3 1 | 2 3 | 64 | | -0.196718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.137025 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080066 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192177 Printed all double excitations greater than 0.055388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5227 % Double Excitation Contribution : 51.4773 % ||T1||/||T2|| : 0.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.656453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.502612 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.250894 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.307577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.139316 Printed all double excitations greater than 0.143495 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236530 6.436309 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236525 6.436174 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 -112.885584368024453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5844 % Double Excitation Contribution : 7.4156 % ||T1||/||T2|| : 3.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.928897 | | 3 1 | 2 3 | 64 | | -0.197939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.133631 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.079657 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.095946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054463 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 16 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= 0.444077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1730395166 4.7086447686 2 0.3518117086 9.5732835711 3 0.4102420134 11.1632530457 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.949069906517295 @@ 3 2 -112.770297714521249 @@ 3 3 -112.711867409674639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1713 % Double Excitation Contribution (+/-): 0.3267 % / 1.5020 % ||T1||/||T2|| : 7.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.944791 | | 3 1 | 2 3 | 64 | | -0.236757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027975 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.051537 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039216 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033610 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.028147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9139 % Double Excitation Contribution (+/-): 1.7061 % / 9.3800 % ||T1||/||T2|| : 2.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.881470 | | 3 1 | 2 2 | 33 | | 0.230071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.073672 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.172033 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.109061 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.173317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.188588 Printed all double excitations greater than 0.066592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7778 % Double Excitation Contribution (+/-): 10.6539 % / 56.5683 % ||T1||/||T2|| : 0.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.172908 | | 1 3 | 4 1 | 113 | | -0.131001 | | 3 1 | 1 2 | 32 | | -0.476862 | | 3 1 | 2 2 | 33 | | 0.115389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.435699 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.279444 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.498415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8967 Printed all single excitations greater than 0.114504 Printed all double excitations greater than 0.163978 Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173310 4.716007 2 0.352369 9.588459 3 0.411400 11.194775 Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173303 4.715825 2 0.352366 9.588378 3 0.411363 11.193744 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.710746904023736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1840 % Double Excitation Contribution (+/-): 0.3244 % / 1.4916 % ||T1||/||T2|| : 7.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.944879 | | 3 1 | 2 3 | 64 | | -0.237019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027754 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.051252 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038975 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033354 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.028037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1803 % Double Excitation Contribution (+/-): 1.6424 % / 9.1774 % ||T1||/||T2|| : 2.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.883393 | | 3 1 | 2 2 | 33 | | 0.230515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.072647 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.169746 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.106751 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.171262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.188871 Printed all double excitations greater than 0.065787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5591 % Double Excitation Contribution (+/-): 10.7204 % / 56.7205 % ||T1||/||T2|| : 0.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.177947 | | 1 3 | 4 1 | 113 | | -0.133822 | | 3 1 | 1 2 | 32 | | -0.471853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.434806 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.280338 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.499890 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.164438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.114121 Printed all double excitations greater than 0.164245 Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173753 4.728070 2 0.353265 9.612837 Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173749 4.727952 2 0.353268 9.612923 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.768841002679636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2047 % Double Excitation Contribution (+/-): 0.3206 % / 1.4747 % ||T1||/||T2|| : 7.3960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.945026 | | 3 1 | 2 3 | 64 | | -0.237460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027407 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.050786 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038575 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.032946 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.027857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6064 % Double Excitation Contribution (+/-): 1.5430 % / 8.8506 % ||T1||/||T2|| : 2.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.886437 | | 3 1 | 2 2 | 33 | | 0.231263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.071012 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.166107 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.103040 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.167792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189321 Printed all double excitations greater than 0.064478 Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174988 4.761654 Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174983 4.761526 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.947126557231783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2611 % Double Excitation Contribution (+/-): 0.3108 % / 1.4281 % ||T1||/||T2|| : 7.5172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.945410 | | 3 1 | 2 3 | 64 | | -0.238600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.026393 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049547 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037404 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.031868 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.027312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026373 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 19 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= 0.557176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2261737400 6.1545005365 2 0.2295799631 6.2471885819 3 0.4916528200 13.3785537834 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.895935683107879 @@ 4 2 -112.892529460009854 @@ 4 3 -112.630456603058377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8435 % Double Excitation Contribution : 12.1565 % ||T1||/||T2|| : 2.6881 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 | 80 | | 0.641074 | | 3 2 | 1 1 | 49 | | -0.641074 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.134922 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.134922 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.134922 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.134922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.187450 Printed all double excitations greater than 0.069732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0003 % Double Excitation Contribution : 14.9997 % ||T1||/||T2|| : 2.3805 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 | 80 | | 0.631029 | | 3 2 | 1 1 | 49 | | 0.631029 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.155467 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.142088 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.142088 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.155467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.184391 Printed all double excitations greater than 0.077459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8016 % Double Excitation Contribution : 98.1984 % ||T1||/||T2|| : 0.1355 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 | 80 | | 0.041779 | | 3 2 | 1 1 | 49 | | 0.041779 | | 4 1 | 1 3 | 33 | | -0.109488 | | 4 1 | 3 3 | 35 | | -0.037777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.903987 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.205663 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.205663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.026845 Printed all double excitations greater than 0.198190 Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226434 6.161589 2 0.229962 6.257598 3 0.494523 13.456660 Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226414 6.161043 2 0.229939 6.256972 3 0.494401 13.453333 Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226415 6.161063 2 0.229940 6.256996 3 0.494406 13.453474 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.627703329803126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1596 % Double Excitation Contribution : 11.8404 % ||T1||/||T2|| : 2.7287 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 | 80 | | 0.642254 | | 3 2 | 1 1 | 49 | | -0.642254 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.132533 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.132533 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.132533 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.132533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.187787 Printed all double excitations greater than 0.068820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3189 % Double Excitation Contribution : 14.6811 % ||T1||/||T2|| : 2.4107 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 | 80 | | 0.632235 | | 3 2 | 1 1 | 49 | | 0.632235 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.153333 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.140012 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.140012 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.153333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.184736 Printed all double excitations greater than 0.076632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8349 % Double Excitation Contribution : 98.1651 % ||T1||/||T2|| : 0.1367 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 | 80 | | 0.041330 | | 3 2 | 1 1 | 49 | | 0.041330 | | 4 1 | 1 3 | 33 | | -0.111217 | | 4 1 | 3 3 | 35 | | -0.038082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.903791 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.205847 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.205847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.027092 Printed all double excitations greater than 0.198157 Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227399 6.187830 2 0.231288 6.293662 Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227393 6.187667 2 0.231281 6.293468 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.890828726898150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1416 % Double Excitation Contribution : 10.8584 % ||T1||/||T2|| : 2.8652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.645908 | | 3 2 | 1 1 | 49 | | -0.645908 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.124959 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.124959 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.124959 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.124959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.188830 Printed all double excitations greater than 0.065904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3298 % Double Excitation Contribution : 13.6702 % ||T1||/||T2|| : 2.5130 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 | 80 | | 0.636048 | | 3 2 | 1 1 | 49 | | 0.636048 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.146466 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.133343 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.133343 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.146466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.185828 Printed all double excitations greater than 0.073946 Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227411 6.188162 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.894698661321570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1475 % Double Excitation Contribution : 10.8525 % ||T1||/||T2|| : 2.8661 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 | 80 | | 0.645932 | | 3 2 | 1 1 | 49 | | -0.645932 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.124917 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.124917 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.124917 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.124917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.188836 Printed all double excitations greater than 0.065886 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 22 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= 0.555781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071589918 5.6370829171 2 0.2207876368 6.0079372147 3 0.4452844808 12.1168070902 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.914950431325749 @@ 4 2 -112.901321786242761 @@ 4 3 -112.676824942260723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1169 % Double Excitation Contribution (+/-): 0.2587 % / 2.6244 % ||T1||/||T2|| : 5.8039 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 | 80 | | 0.672557 | | 3 2 | 1 1 | 49 | | 0.672556 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.065844 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051805 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051805 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1578 % Double Excitation Contribution (+/-): 0.2771 % / 3.5650 % ||T1||/||T2|| : 5.0027 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 | 80 | | 0.671060 | | 3 2 | 1 1 | 49 | | -0.671060 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.077951 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056867 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.056867 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.077951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4051 % Double Excitation Contribution (+/-): 7.7248 % / 90.8701 % ||T1||/||T2|| : 0.1194 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 | 80 | | 0.080697 | | 3 2 | 1 1 | 49 | | -0.080697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.199508 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.245938 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.853288 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.220315 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.220315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.023707 Printed all double excitations greater than 0.198590 Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.445284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207203 5.638269 2 0.221209 6.019407 3 0.450391 12.255755 Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207188 5.637885 2 0.221186 6.018782 3 0.450167 12.249659 Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207187 5.637847 2 0.221185 6.018749 3 0.450177 12.249927 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.671932860451207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2542 % Double Excitation Contribution (+/-): 0.2575 % / 2.4884 % ||T1||/||T2|| : 5.9514 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 | 80 | | 0.673070 | | 3 2 | 1 1 | 49 | | 0.673070 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.063506 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.049596 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.049596 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.063506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3182 % Double Excitation Contribution (+/-): 0.2746 % / 3.4072 % ||T1||/||T2|| : 5.1148 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 | 80 | | 0.671663 | | 3 2 | 1 1 | 49 | | -0.671663 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.075706 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054758 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.054758 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.075706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3662 % Double Excitation Contribution (+/-): 7.7298 % / 90.9039 % ||T1||/||T2|| : 0.1177 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 | 80 | | 0.079616 | | 3 2 | 1 1 | 49 | | -0.079616 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.200942 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.246015 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.853510 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.220449 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.220449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.023377 Printed all double excitations greater than 0.198629 Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207401 5.643664 2 0.222011 6.041220 Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207405 5.643765 2 0.222014 6.041308 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.900095420973457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4647 % Double Excitation Contribution (+/-): 0.2543 % / 2.2809 % ||T1||/||T2|| : 6.2003 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 | 80 | | 0.673847 | | 3 2 | 1 1 | 49 | | 0.673847 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059803 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046149 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046149 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5699 % Double Excitation Contribution (+/-): 0.2694 % / 3.1607 % ||T1||/||T2|| : 5.3060 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 | 80 | | 0.672597 | | 3 2 | 1 1 | 49 | | -0.672597 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.072075 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051444 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.051444 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.072075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037041 Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207416 5.644067 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.914693771234113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4745 % Double Excitation Contribution (+/-): 0.2540 % / 2.2715 % ||T1||/||T2|| : 6.2125 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 | 80 | | 0.673882 | | 3 2 | 1 1 | 49 | | 0.673882 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059636 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045988 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045988 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031784 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6745372678 Total MP2 energy: -113.1007010445 Total CC2 energy: -113.1272481039 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2561253 | 6.96952 | 56212.997 | 94.12 | | ^1A1 | 2 | 0.3291540 | 8.95674 | 72240.959 | 90.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1957924 | 5.32778 | 42971.468 | 98.46 | | ^3A1 | 2 | 0.2225405 | 6.05564 | 48841.999 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2437355 | 6.63238 | 53493.763 | 94.39 | | ^1B1 | 2 | 0.4495766 | 12.23360 | 98670.653 | 89.27 | | ^1B1 | 3 | 0.4787874 | 13.02847 | 105081.697 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1859135 | 5.05896 | 40803.300 | 98.84 | | ^3B1 | 2 | 0.3713017 | 10.10363 | 81491.310 | 97.30 | | ^3B1 | 3 | 0.4607939 | 12.53884 | 101132.567 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2437355 | 6.63238 | 53493.763 | 94.39 | | ^1B2 | 2 | 0.4495766 | 12.23360 | 98670.653 | 89.27 | | ^1B2 | 3 | 0.4787874 | 13.02847 | 105081.697 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1859135 | 5.05896 | 40803.300 | 98.84 | | ^3B2 | 2 | 0.3713017 | 10.10363 | 81491.310 | 97.30 | | ^3B2 | 3 | 0.4607939 | 12.53884 | 101132.567 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2452454 | 6.67347 | 53825.142 | 93.26 | | ^1A2 | 2 | 0.2561244 | 6.96950 | 56212.802 | 92.09 | | ^1A2 | 3 | 0.5558064 | 15.12426 | 121985.411 | 91.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2225384 | 6.05558 | 48841.543 | 98.20 | | ^3A2 | 2 | 0.2438847 | 6.63644 | 53526.498 | 97.79 | | ^3A2 | 3 | 0.5561772 | 15.13435 | 122066.791 | 97.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8711228398 2 ^1A1 -112.7980940731 1 ^3A1 -112.9314556884 2 ^3A1 -112.9047075783 1 ^1B1 -112.8835125812 2 ^1B1 -112.6776715237 3 ^1B1 -112.6484606596 1 ^3B1 -112.9413345893 2 ^3B1 -112.7559463712 3 ^3B1 -112.6664542200 1 ^1B2 -112.8835125812 2 ^1B2 -112.6776715237 3 ^1B2 -112.6484606596 1 ^3B2 -112.9413345893 2 ^3B2 -112.7559463712 3 ^3B2 -112.6664542200 1 ^1A2 -112.8820027080 2 ^1A2 -112.8711237292 3 ^1A2 -112.5714416700 1 ^3A2 -112.9047096567 2 ^3A2 -112.8833634340 3 ^3A2 -112.5710708740 Total SCF energy: -112.6745372678 Total RSTAR energy: -113.1272481039 Total CCSD energy: -113.0856544085 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2244525 | 6.10766 | 49261.640 | 92.57 | | ^1A1 | 2 | 0.3559722 | 9.68650 | 78126.858 | 91.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1687575 | 4.59213 | 37037.992 | 98.63 | | ^3A1 | 2 | 0.1972167 | 5.36654 | 43284.072 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2366240 | 6.43887 | 51932.964 | 94.52 | | ^1B1 | 2 | 0.4317742 | 11.74917 | 94763.480 | 74.07 | | ^1B1 | 3 | 0.4705708 | 12.80488 | 103278.350 | 91.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1746009 | 4.75113 | 38320.464 | 98.79 | | ^3B1 | 2 | 0.3655144 | 9.94615 | 80221.144 | 96.76 | | ^3B1 | 3 | 0.4440770 | 12.08395 | 97463.642 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2366240 | 6.43887 | 51932.964 | 94.52 | | ^1B2 | 2 | 0.4317742 | 11.74917 | 94763.480 | 74.07 | | ^1B2 | 3 | 0.4705708 | 12.80488 | 103278.350 | 91.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1746009 | 4.75113 | 38320.464 | 98.79 | | ^3B2 | 2 | 0.3655144 | 9.94615 | 80221.144 | 96.76 | | ^3B2 | 3 | 0.4440770 | 12.08395 | 97463.642 | 97.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2206542 | 6.00431 | 48427.993 | 92.59 | | ^1A2 | 2 | 0.2244523 | 6.10766 | 49261.596 | 89.90 | | ^1A2 | 3 | 0.5571758 | 15.16153 | 122285.962 | 91.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1972175 | 5.36656 | 43284.245 | 98.27 | | ^3A2 | 2 | 0.2144402 | 5.83522 | 47064.186 | 97.56 | | ^3A2 | 3 | 0.5557808 | 15.12356 | 121979.783 | 97.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8612018614 2 ^1A1 -112.7296822500 1 ^3A1 -112.9168968962 2 ^3A1 -112.8884376617 1 ^1B1 -112.8490304094 2 ^1B1 -112.6538802189 3 ^1B1 -112.6150836157 1 ^3B1 -112.9110535260 2 ^3B1 -112.7201399807 3 ^3B1 -112.6415773743 1 ^1B2 -112.8490304094 2 ^1B2 -112.6538802189 3 ^1B2 -112.6150836157 1 ^3B2 -112.9110535260 2 ^3B2 -112.7201399807 3 ^3B2 -112.6415773743 1 ^1A2 -112.8650002363 2 ^1A2 -112.8612020596 3 ^1A2 -112.5284785659 1 ^3A2 -112.8884368738 2 ^3A2 -112.8712141954 3 ^3A2 -112.5298736200 Total SCF energy: -112.6745372678 Total RSTAR energy: -113.0856544085 Total CC3 energy: -113.1221094231 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2312849 | 6.29358 | 50761.166 | 90.09 | | ^1A1 | 2 | 0.3514370 | 9.56309 | 77131.510 | 85.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1813334 | 4.93433 | 39798.079 | 98.05 | | ^3A1 | 2 | 0.2074153 | 5.64406 | 45522.387 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2365251 | 6.43617 | 51911.249 | 92.58 | | ^1B1 | 2 | 0.3967354 | 10.79572 | 87073.356 | 48.52 | | ^1B1 | 3 | 0.4727571 | 12.86437 | 103758.187 | 86.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1749829 | 4.76153 | 38404.300 | 98.26 | | ^3B1 | 2 | 0.3532684 | 9.61292 | 77533.456 | 89.61 | | ^3B1 | 3 | 0.4113625 | 11.19374 | 90283.636 | 32.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2365251 | 6.43617 | 51911.249 | 92.58 | | ^1B2 | 2 | 0.3967354 | 10.79572 | 87073.356 | 48.52 | | ^1B2 | 3 | 0.4727571 | 12.86437 | 103758.187 | 86.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1749829 | 4.76153 | 38404.300 | 98.26 | | ^3B2 | 2 | 0.3532684 | 9.61292 | 77533.456 | 89.61 | | ^3B2 | 3 | 0.4113625 | 11.19374 | 90283.636 | 32.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2274108 | 6.18816 | 49910.893 | 89.15 | | ^1A2 | 2 | 0.2312807 | 6.29347 | 50760.245 | 86.33 | | ^1A2 | 3 | 0.4944061 | 13.45347 | 108509.594 | 1.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2074157 | 5.64407 | 45522.473 | 97.47 | | ^3A2 | 2 | 0.2220140 | 6.04131 | 48726.441 | 96.57 | | ^3A2 | 3 | 0.4501766 | 12.24993 | 98802.334 | 1.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8908245294 2 ^1A1 -112.7706724007 1 ^3A1 -112.9407760304 2 ^3A1 -112.9146941624 1 ^1B1 -112.8855843680 2 ^1B1 -112.7253740180 3 ^1B1 -112.6493523348 1 ^3B1 -112.9471265572 2 ^3B1 -112.7688410027 3 ^3B1 -112.7107469040 1 ^1B2 -112.8855843680 2 ^1B2 -112.7253740180 3 ^1B2 -112.6493523348 1 ^3B2 -112.9471265572 2 ^3B2 -112.7688410027 3 ^3B2 -112.7107469040 1 ^1A2 -112.8946986613 2 ^1A2 -112.8908287269 3 ^1A2 -112.6277033298 1 ^3A2 -112.9146937712 2 ^3A2 -112.9000954210 3 ^3A2 -112.6719328605 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 48663.279 12210.623 Date and time (Linux) : Thu Jan 23 20:32:32 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 31 minutes 11 seconds Total wall time used in DALTON: 3 hours 23 minutes 33 seconds Date and time (Linux) : Thu Jan 23 20:32:32 2020 Host name : nazare053.cluster