************************************************************************ *************** 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) : Wed Jan 22 15:26:24 2020 Host name : nazare040.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 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 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 2.300 ******************************************************************* *********** 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 0.98589333 Isotope 1 6 : 0.00000000 0.00000000 -1.31410667 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 -1.3141066690 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.156451 0.000000 1.000000 0.000000 IC 10.156451 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 49759.41 MHz ( 1.659795 cm-1) @ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213 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 4.28 seconds Total CPU time used in HERMIT: 4.59 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 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 -20.684579 -11.345678 -1.539720 -0.800524 -0.471556 -0.162842 Huckel EWMO eigenvalues for symmetry : 2 -0.700707 -0.322393 Huckel EWMO eigenvalues for symmetry : 3 -0.700707 -0.322393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:26:25 2020 Host name : nazare040.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 1.17 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -112.520769536 2.33D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.005896 @ MULPOP C 0.42; O -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.747335115 5.28D-01 -2.27D-01 5 1 1 0 Virial theorem: -V/T = 2.004843 @ MULPOP C 0.24; O -0.24; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.759351908 2.54D-01 -1.20D-02 5 1 1 0 Virial theorem: -V/T = 2.002580 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.761988982 1.00D-01 -2.64D-03 5 1 1 0 Virial theorem: -V/T = 2.005617 @ MULPOP C 0.26; O -0.26; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.762567496 1.41D-02 -5.79D-04 5 1 1 0 Virial theorem: -V/T = 2.004634 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 6 -112.762594450 5.41D-03 -2.70D-05 5 1 1 0 Virial theorem: -V/T = 2.004663 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 7 -112.762597158 8.25D-04 -2.71D-06 5 1 1 0 Virial theorem: -V/T = 2.004680 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 8 -112.762597258 1.75D-04 -9.97D-08 5 1 1 0 Virial theorem: -V/T = 2.004682 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 9 -112.762597261 1.46D-05 -3.37D-09 5 1 1 0 Virial theorem: -V/T = 2.004682 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 10 -112.762597261 1.89D-06 -3.02D-11 5 1 1 0 Virial theorem: -V/T = 2.004682 @ MULPOP C 0.27; O -0.27; ----------------------------------------------------------------------------- @ 11 -112.762597261 3.78D-07 -3.69D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.762597261489 3.78D-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 -20.66629598 -11.39897466 -1.46211772 -0.79728904 -0.56268904 0.19529489 0.21769534 0.42343571 0.55965687 0.60965138 0.72121533 0.82375306 1.01711822 1.20954075 1.29092750 1.60892144 1.71807108 1.88056467 2.03464722 2.11132061 2.12548482 2.53129817 3.02428627 3.51537535 3.73822312 2 B1 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529 0.98106869 1.58617165 1.85371893 1.86090200 2.05670755 2.28703437 2.77677856 3.42043294 3.91854993 4.05852278 4.35054113 4.97876818 5.17887484 6.17891193 6.20955909 6.41648986 3 B2 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529 0.98106869 1.58617165 1.85371893 1.86090200 2.05670755 2.28703437 2.77677856 3.42043294 3.91854993 4.05852278 4.35054113 4.97876818 5.17887484 6.17891193 6.20955909 6.41648986 4 A2 0.55965687 1.29092750 1.71807108 2.11132061 3.73822312 3.84036809 4.20048918 5.04128307 5.92252672 6.23864281 7.39954000 9.28224597 10.17872813 11.80652560 12.12110790 21.62224593 E(LUMO) : 0.09792492 au (symmetry 2) - E(HOMO) : -0.56268904 au (symmetry 1) ------------------------------------------ gap : 0.66061396 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.500 0.913 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.762597261489 @ Nuclear repulsion: 20.869565217391 @ Electronic energy: -133.632162478880 @ Final gradient norm: 0.000000378291 Date and time (Linux) : Wed Jan 22 15:26:26 2020 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0024 -0.0107 -0.0051 0.0005 0.0114 -0.0028 2 C :s 0.0004 0.0100 0.3986 0.6298 0.5702 -0.1723 0.2830 3 C :s 0.0004 0.0037 0.0120 0.0202 -0.0349 -1.1879 0.8399 4 C :s -0.0034 -0.0126 -0.1146 -0.0506 0.1309 0.8632 1.2320 5 C :s -0.0002 -0.0058 -0.0903 -0.1370 0.2094 6.2959 -1.8125 6 C :pz 0.0003 0.0165 0.2989 0.1447 -0.7127 0.1647 -0.0924 7 C :pz -0.0007 -0.0085 -0.0073 -0.0031 0.0023 -0.1196 0.1410 8 C :pz -0.0005 -0.0107 -0.1156 -0.0544 0.1470 1.3505 0.1940 9 C :pz -0.0001 -0.0041 -0.0683 -0.0591 0.1155 1.3722 2.2552 10 C :dxx -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260 11 C :dyy -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260 12 C :dzz 0.0003 -0.0014 0.0087 0.0069 -0.0036 0.0184 -0.0053 13 C :dxx 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417 14 C :dyy 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417 15 C :dzz -0.0015 0.0055 0.0027 -0.0026 -0.0186 -0.2163 0.1697 16 C :dxx 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699 17 C :dyy 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699 18 C :dzz -0.0001 0.0007 0.0035 0.0073 -0.0040 -0.4377 1.0849 21 C :fzzz 0.0000 0.0003 0.0025 0.0015 -0.0014 -0.0010 0.0136 22 C :fxxz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514 23 C :fyyz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514 24 C :fzzz -0.0002 0.0006 0.0044 0.0009 -0.0045 -0.0295 0.1165 26 C :g500 -0.0001 -0.0004 -0.0007 -0.0001 0.0017 0.0069 -0.0193 31 O :s 1.0019 -0.0002 -0.0093 0.0005 0.0001 -0.0284 -0.0221 32 O :s 0.0075 0.0008 0.8221 -0.4497 -0.0194 -0.3043 -0.2292 33 O :s 0.0003 -0.0006 0.0087 -0.0023 -0.0002 0.3623 0.3444 34 O :s -0.0021 -0.0003 -0.0278 -0.0279 0.0090 0.1710 0.0639 35 O :s -0.0030 0.0015 -0.0722 -0.0885 -0.0388 -4.8110 -5.0549 36 O :pz -0.0095 -0.0006 -0.1989 -0.6757 0.4505 -0.0323 0.0765 37 O :pz 0.0068 0.0000 0.0089 0.0060 -0.0035 -0.0401 -0.1122 38 O :pz -0.0015 -0.0017 -0.0178 0.0313 -0.0028 0.3691 0.7304 39 O :pz 0.0021 -0.0003 0.0339 0.0459 0.0154 0.9240 1.2342 40 O :dxx -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099 41 O :dyy -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099 43 O :dxx 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185 44 O :dyy 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185 45 O :dzz 0.0017 -0.0002 0.0042 0.0096 -0.0043 0.0363 0.0535 46 O :dxx 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170 47 O :dyy 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170 48 O :dzz 0.0011 0.0003 0.0175 0.0096 -0.0093 0.2002 0.1493 52 O :fxxz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497 53 O :fyyz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497 54 O :fzzz 0.0004 -0.0000 0.0012 -0.0023 0.0017 -0.0002 -0.0293 Orbital 8 9 10 11 12 13 14 1 C :s 0.0066 0.0000 -0.0055 -0.0058 0.0566 -0.0049 -0.0066 2 C :s 0.1135 0.0000 0.2163 -0.0845 0.9072 -0.3088 -0.0944 3 C :s -0.0059 0.0000 0.8259 0.1713 -3.6975 0.5116 -0.0410 4 C :s 4.6616 -0.0000 -0.9093 -2.6150 1.9288 -2.0767 8.6133 5 C :s -0.4614 -0.0000 -3.1447 -4.3537 6.3404 -1.5518 1.1498 6 C :pz 0.0998 -0.0000 0.5059 -0.0694 -0.2454 -1.1377 -0.6860 7 C :pz -1.1077 -0.0000 -0.7303 0.7597 0.2281 -0.2877 -5.3481 8 C :pz 7.9317 0.0000 2.4693 -4.5900 -1.8529 0.0999 27.8960 9 C :pz -0.1476 0.0000 -1.9010 -2.1191 -0.6060 -1.4062 1.0045 10 C :dxx 0.0071 -0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149 11 C :dyy 0.0071 0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149 12 C :dzz -0.0209 -0.0000 -0.0675 -0.0134 0.0463 -0.1283 0.0749 13 C :dxx -0.0887 1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839 14 C :dyy -0.0887 -1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839 15 C :dzz 0.3706 0.0000 0.3687 -0.0805 -0.8202 0.8819 -0.1539 16 C :dxx 0.2907 -0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981 17 C :dyy 0.2907 0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981 18 C :dzz 1.4471 0.0000 -0.4699 -0.4538 -2.5685 -1.5810 3.9114 19 C :fxxz -0.0223 0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975 20 C :fyyz -0.0223 -0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975 21 C :fzzz -0.0034 -0.0000 -0.0190 -0.0010 -0.0168 -0.0085 -0.0553 22 C :fxxz -0.6038 -0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425 23 C :fyyz -0.6038 0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425 24 C :fzzz -0.4295 -0.0000 -0.4248 0.2999 0.0414 -0.3309 -2.0728 25 C :g500 0.0038 -0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109 26 C :g500 0.0077 -0.0000 0.0290 -0.0019 0.0296 0.0659 -0.0218 27 C :g500 -0.0109 -0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162 28 C :g500 0.0038 0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109 29 C :g500 -0.0109 0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162 30 C :g500 0.0000 -0.0000 -0.0371 -0.0049 0.0069 -0.0894 0.0809 31 O :s 0.0306 0.0000 0.0064 0.1315 0.0049 0.0011 0.0179 32 O :s -0.0077 0.0000 -0.2520 0.1602 -0.0295 0.1946 0.2041 33 O :s 0.0153 0.0000 -0.2042 -1.7454 -0.2466 -0.1012 0.5677 34 O :s -1.0500 0.0000 0.3480 -2.2393 -0.0596 0.9737 -1.2248 35 O :s -5.0274 -0.0000 3.1007 17.2851 4.6215 4.5870 -17.7776 36 O :pz -0.2061 0.0000 0.3945 -0.0351 0.1451 -0.6898 0.3742 37 O :pz -0.0072 -0.0000 0.2930 0.0051 0.0980 0.8179 -0.8838 38 O :pz 0.6728 -0.0000 -1.5473 -0.3414 -0.6410 -4.1083 5.2139 39 O :pz 3.8391 0.0000 0.2556 -3.4233 -1.7457 0.3016 5.1764 40 O :dxx -0.0059 -0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088 41 O :dyy -0.0059 0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088 42 O :dzz -0.0231 0.0000 0.0014 -0.0481 0.0082 -0.0010 -0.0339 43 O :dxx -0.0171 0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397 44 O :dyy -0.0171 -0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397 45 O :dzz 0.0758 0.0000 -0.0152 -0.1700 -0.0584 0.0056 0.0857 46 O :dxx -0.0344 -0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134 47 O :dyy -0.0344 0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134 48 O :dzz -0.5871 0.0000 -0.0162 -1.4726 -0.0102 -0.1187 -0.3482 49 O :fxxz 0.0052 0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166 50 O :fyyz 0.0052 -0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166 52 O :fxxz 0.0149 0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893 53 O :fyyz 0.0149 -0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893 54 O :fzzz 0.0859 -0.0000 0.1174 -0.0163 0.0161 0.3745 -0.2654 55 O :g500 0.0008 -0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083 56 O :g500 0.0015 0.0000 -0.0053 -0.0395 -0.0073 -0.0023 0.0166 57 O :g500 -0.0085 -0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126 58 O :g500 0.0008 0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083 59 O :g500 -0.0085 0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126 60 O :g500 -0.0142 0.0000 0.0013 -0.0130 0.0073 0.0037 -0.0240 Orbital 15 10 C :dxx -0.0697 11 C :dyy 0.0697 13 C :dxx 0.4031 14 C :dyy -0.4031 16 C :dxx -0.2868 17 C :dyy 0.2868 22 C :fxxz 0.0730 23 C :fyyz -0.0730 25 C :g500 -0.0342 27 C :g500 -0.0398 28 C :g500 0.0342 29 C :g500 0.0398 40 O :dxx 0.0383 41 O :dyy -0.0383 43 O :dxx -0.1148 44 O :dyy 0.1148 46 O :dxx 0.5273 47 O :dyy -0.5273 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055 2 C :px 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791 3 C :px 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152 4 C :px 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587 5 C :dxz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757 6 C :dxz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373 7 C :dxz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047 8 C :fxxx -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 9 C :fxyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 10 C :fxzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088 11 C :fxxx -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 12 C :fxyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 13 C :fxzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473 14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028 17 O :px -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743 18 O :px 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115 19 O :px -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101 20 O :px 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552 21 O :dxz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604 22 O :dxz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374 23 O :dxz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639 24 O :fxxx -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 25 O :fxyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 26 O :fxzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003 27 O :fxxx 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 28 O :fxyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 29 O :fxzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729 32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200 Orbital 8 9 10 11 1 C :px 0.1001 0.0000 0.0461 1.0156 2 C :px -0.0077 0.0000 -0.1577 -2.5491 3 C :px 0.3941 -0.0000 0.4119 11.6951 4 C :px 0.1625 -0.0000 -0.5513 -1.2974 5 C :dxz -0.7447 -0.0000 -0.5641 0.0921 6 C :dxz 4.5640 0.0000 3.4081 -0.5135 7 C :dxz -0.7649 0.0000 -1.0045 0.0561 8 C :fxxx -0.0082 0.0232 -0.0093 -0.0941 9 C :fxyy -0.0082 -0.0696 -0.0093 -0.0941 10 C :fxzz 0.0084 -0.0000 0.0302 -0.1062 11 C :fxxx -0.0626 -0.2138 0.0948 -1.7050 12 C :fxyy -0.0626 0.6414 0.0948 -1.7050 13 C :fxzz -0.0563 0.0000 -0.6749 -1.6949 14 C :g500 -0.3835 -0.0012 -0.2812 0.0425 15 C :g500 -0.3835 0.0035 -0.2812 0.0425 16 C :g500 -0.3830 -0.0000 -0.3252 0.0313 17 O :px -0.6086 -0.0000 0.3178 0.1085 18 O :px -2.9887 0.0000 2.1131 0.5511 19 O :px 10.8996 -0.0000 -7.4188 -1.8635 20 O :px -1.0766 0.0000 1.2829 0.1952 21 O :dxz 0.0161 0.0000 0.0227 0.0004 22 O :dxz -0.0788 -0.0000 -0.0812 0.0302 23 O :dxz 0.5314 0.0000 0.0673 -0.2019 24 O :fxxx -0.0485 0.0010 0.0351 0.0085 25 O :fxyy -0.0485 -0.0030 0.0351 0.0085 26 O :fxzz -0.0372 -0.0000 0.0268 0.0007 27 O :fxxx -1.2584 -0.0102 0.8749 0.2132 28 O :fxyy -1.2584 0.0306 0.8749 0.2132 29 O :fxzz -1.2892 0.0000 1.0622 0.2729 32 O :g500 0.0029 0.0000 -0.0106 -0.0033 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055 2 C :py 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791 3 C :py 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152 4 C :py 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587 5 C :dyz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757 6 C :dyz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373 7 C :dyz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047 8 C :fxxy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 9 C :fyyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021 10 C :fyzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088 11 C :fxxy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 12 C :fyyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071 13 C :fyzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473 14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452 16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028 17 O :py -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743 18 O :py 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115 19 O :py -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101 20 O :py 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552 21 O :dyz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604 22 O :dyz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374 23 O :dyz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639 24 O :fxxy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 25 O :fyyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094 26 O :fyzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003 27 O :fxxy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 28 O :fyyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116 29 O :fyzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729 32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200 Orbital 8 9 10 11 1 C :py 0.1001 0.0000 0.0461 1.0156 2 C :py -0.0077 0.0000 -0.1577 -2.5491 3 C :py 0.3941 -0.0000 0.4119 11.6951 4 C :py 0.1625 -0.0000 -0.5513 -1.2974 5 C :dyz -0.7447 -0.0000 -0.5641 0.0921 6 C :dyz 4.5640 0.0000 3.4081 -0.5135 7 C :dyz -0.7649 0.0000 -1.0045 0.0561 8 C :fxxy -0.0082 -0.0696 -0.0093 -0.0941 9 C :fyyy -0.0082 0.0232 -0.0093 -0.0941 10 C :fyzz 0.0084 0.0000 0.0302 -0.1062 11 C :fxxy -0.0626 0.6414 0.0948 -1.7050 12 C :fyyy -0.0626 -0.2138 0.0948 -1.7050 13 C :fyzz -0.0563 0.0000 -0.6749 -1.6949 14 C :g500 -0.3835 0.0035 -0.2812 0.0425 15 C :g500 -0.3835 -0.0012 -0.2812 0.0425 16 C :g500 -0.3830 -0.0000 -0.3252 0.0313 17 O :py -0.6086 -0.0000 0.3178 0.1085 18 O :py -2.9887 0.0000 2.1131 0.5511 19 O :py 10.8996 -0.0000 -7.4188 -1.8635 20 O :py -1.0766 0.0000 1.2829 0.1952 21 O :dyz 0.0161 0.0000 0.0227 0.0004 22 O :dyz -0.0788 -0.0000 -0.0812 0.0302 23 O :dyz 0.5314 0.0000 0.0673 -0.2019 24 O :fxxy -0.0485 -0.0030 0.0351 0.0085 25 O :fyyy -0.0485 0.0010 0.0351 0.0085 26 O :fyzz -0.0372 -0.0000 0.0268 0.0007 27 O :fxxy -1.2584 0.0306 0.8749 0.2132 28 O :fyyy -1.2584 -0.0102 0.8749 0.2132 29 O :fyzz -1.2892 0.0000 1.0622 0.2729 32 O :g500 0.0029 0.0000 -0.0106 -0.0033 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4060 -0.1395 -1.1579 0.0332 1.8541 -1.9550 0.0041 2 C :dxy -2.1015 0.8061 6.9695 -0.1978 -8.2237 9.1503 -0.1209 3 C :dxy 1.2978 -0.5735 -1.1747 0.3112 0.7326 -0.7961 -0.2526 4 C :fxyz -0.0011 -0.0171 0.0060 -0.1142 -0.0473 -0.0817 -0.0173 5 C :fxyz 0.0183 0.1459 -0.0058 1.2168 0.2879 0.3988 -0.4006 6 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037 7 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037 8 C :g500 0.1966 -0.0796 -0.5994 0.0324 0.8341 -1.0350 -0.0438 9 O :dxy 0.0080 0.0766 -0.0127 -0.0140 0.0126 -0.0000 -0.0262 10 O :dxy -0.0068 -0.2295 0.0673 0.0431 -0.3604 -0.3220 -0.8297 11 O :dxy 0.0421 1.0546 -0.1238 -0.7952 0.0703 0.0012 0.9997 12 O :fxyz -0.0016 -0.0011 0.0012 -0.0068 -0.0468 -0.0523 0.0522 13 O :fxyz -0.0005 -0.0012 -0.0369 0.0225 0.5960 0.7502 -0.6657 14 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397 15 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397 16 O :g500 0.0017 0.0150 -0.0003 -0.0095 0.0015 -0.0044 -0.0421 Orbital 8 9 10 1 C :dxy 0.0000 0.3603 -0.0253 2 C :dxy -0.0000 -1.9056 0.1101 3 C :dxy 0.0000 0.0100 0.0961 4 C :fxyz 0.0000 -0.1844 -1.1587 5 C :fxyz -0.0000 -0.4307 0.7338 6 C :g500 -0.2885 0.2973 -0.0378 7 C :g500 0.2885 0.2973 -0.0378 8 C :g500 0.0000 -0.5578 0.1982 9 O :dxy -0.0000 0.0639 0.0334 10 O :dxy 0.0000 -0.0190 -0.0554 11 O :dxy -0.0000 0.3937 -0.3219 12 O :fxyz 0.0000 0.0582 0.0090 13 O :fxyz -0.0000 -0.7971 0.1385 14 O :g500 -0.0049 0.0370 0.0230 15 O :g500 0.0049 0.0370 0.0230 16 O :g500 -0.0000 -0.0193 -0.0595 Total CPU time used in SIRIUS : 2.60 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 15:26:26 2020 Host name : nazare040.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 -20.6663 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3990 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 : -113.1604075487807535 Iter. 1: Coupled cluster CC2 energy : -113.1594386999014432 Iter. 2: Coupled cluster CC2 energy : -113.1689439765866183 Iter. 3: Coupled cluster CC2 energy : -113.1730112814644400 Iter. 4: Coupled cluster CC2 energy : -113.1727866229532111 Iter. 5: Coupled cluster CC2 energy : -113.1727222330451639 Iter. 6: Coupled cluster CC2 energy : -113.1727384415280113 Iter. 7: Coupled cluster CC2 energy : -113.1727390428280842 Iter. 8: Coupled cluster CC2 energy : -113.1727380315111873 Iter. 9: Coupled cluster CC2 energy : -113.1727379905120614 Iter. 10: Coupled cluster CC2 energy : -113.1727379930322570 CC2 energy converged to within 0.10D-07 is -113.172737993032 Final 2-norm of the CC vector function: 1.52131680D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7625972615 Total MP2 energy: -113.1604075488 Total CC2 energy: -113.1727379930 +--------------------------------------------+ ! 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 3 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3363181209 9.1516816050 2 0.4345594993 11.8249654969 3 0.4912787189 13.3683739739 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.836419872115556 @@ 1 2 -112.738178493757260 @@ 1 3 -112.681459274143734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6860 % Double Excitation Contribution : 4.3140 % ||T1||/||T2|| : 4.7096 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 | | -0.656353 | | 2 2 | 2 1 | 167 | | 0.202713 | | 3 3 | 1 1 | 197 | | 0.656353 | | 3 3 | 2 1 | 198 | | -0.202713 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.073989 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.047759 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.073989 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.047759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3224 % Double Excitation Contribution : 6.6776 % ||T1||/||T2|| : 3.7384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.446516 | | 2 2 | 1 1 | 166 | | 0.560365 | | 3 3 | 1 1 | 197 | | 0.560365 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.075100 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.124084 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.075100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.193207 Printed all double excitations greater than 0.051682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8545 % Double Excitation Contribution : 5.1455 % ||T1||/||T2|| : 4.2936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.712882 | | 1 1 | 2 3 | 112 | | 0.499666 | | 2 2 | 1 1 | 166 | | -0.273629 | | 3 3 | 1 1 | 197 | | -0.273629 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.047227 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.054841 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.054841 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.063577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045367 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2702811692 7.3547247386 2 0.2995044087 8.1499295376 3 0.4464585703 12.1487556894 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.902456823877912 @@ 1 2 -112.873233584337299 @@ 1 3 -112.726279422764009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8999 % Double Excitation Contribution (+/-): 0.5723 % / 0.5278 % ||T1||/||T2|| : 9.4818 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 | | 0.657371 | | 2 2 | 2 1 | 167 | | -0.210731 | | 3 3 | 1 1 | 197 | | 0.657371 | | 3 3 | 2 1 | 198 | | -0.210731 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.049447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7350 % Double Excitation Contribution (+/-): 0.2641 % / 1.0009 % ||T1||/||T2|| : 8.8347 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 | | 0.661545 | | 2 2 | 2 1 | 167 | | -0.207726 | | 3 3 | 1 1 | 197 | | -0.661545 | | 3 3 | 2 1 | 198 | | 0.207726 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.058092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5988 % Double Excitation Contribution (+/-): 0.4531 % / 0.9480 % ||T1||/||T2|| : 8.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.962419 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.026032 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.033218 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.026032 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.033218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023674 ******************************************************************************* -------------------------- 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 0.2900232601 7.8919343614 2 0.4859079667 13.2222283731 3 0.5280724387 14.3695820194 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.882714732894215 @@ 2 2 -112.686830026311952 @@ 2 3 -112.644665554361694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5814 % Double Excitation Contribution : 4.4186 % ||T1||/||T2|| : 4.6510 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 | | 0.918453 | | 2 1 | 2 3 | 64 | | -0.246141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071217 | | 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.042740 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.086308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6264 % Double Excitation Contribution : 8.3736 % ||T1||/||T2|| : 3.3079 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 | | 0.884785 | | 2 1 | 2 2 | 33 | | -0.220871 | | 2 1 | 1 3 | 63 | | 0.214364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.068329 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.098865 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125712 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.075656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.057874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7331 % Double Excitation Contribution : 5.2669 % ||T1||/||T2|| : 4.2411 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 | | 0.902559 | | 2 1 | 2 3 | 64 | | 0.323870 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.108632 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.063685 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.089160 | | 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | 0.052353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194662 Printed all double excitations greater than 0.045899 ******************************************************************************* -------------------------- 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 0.2161920007 5.8828835940 2 0.4204271690 11.4404052271 3 0.5136000948 13.9757695091 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.956545992339329 @@ 2 2 -112.752310824063386 @@ 2 3 -112.659137898259488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1611 % Double Excitation Contribution (+/-): 0.2350 % / 0.6040 % ||T1||/||T2|| : 10.8718 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 | | 0.932762 | | 2 1 | 2 3 | 64 | | -0.314983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.019766 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.026225 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.019811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8095 % Double Excitation Contribution (+/-): 0.6260 % / 1.5645 % ||T1||/||T2|| : 6.6822 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 | | 0.925266 | | 2 1 | 2 2 | 33 | | -0.305487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.037484 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042313 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.039645 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.040307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3572 % Double Excitation Contribution (+/-): 0.5057 % / 1.1371 % ||T1||/||T2|| : 7.7378 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 | | 0.871989 | | 2 1 | 2 3 | 64 | | 0.408314 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.046745 | | 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | -0.026438 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.036185 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.041728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025634 ******************************************************************************* -------------------------- 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 0.2900232601 7.8919343614 2 0.4859079667 13.2222283731 3 0.5280724387 14.3695820194 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.882714732894215 @@ 3 2 -112.686830026311952 @@ 3 3 -112.644665554361723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5814 % Double Excitation Contribution : 4.4186 % ||T1||/||T2|| : 4.6510 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 | | 0.918453 | | 3 1 | 2 3 | 64 | | -0.246141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.086308 | | 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.042740 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6264 % Double Excitation Contribution : 8.3736 % ||T1||/||T2|| : 3.3079 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 | | 0.884785 | | 3 1 | 2 2 | 33 | | -0.220871 | | 3 1 | 1 3 | 63 | | 0.214364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.075656 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125712 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.068329 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.098865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.057874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7331 % Double Excitation Contribution : 5.2669 % ||T1||/||T2|| : 4.2411 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 | | 0.902559 | | 3 1 | 2 3 | 64 | | 0.323870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.108632 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.063685 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.089160 | | 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | 0.052353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194662 Printed all double excitations greater than 0.045899 ******************************************************************************* -------------------------- 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 0.2161920007 5.8828835940 2 0.4204271690 11.4404052271 3 0.5136000948 13.9757695091 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.956545992339329 @@ 3 2 -112.752310824063386 @@ 3 3 -112.659137898259516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1611 % Double Excitation Contribution (+/-): 0.2350 % / 0.6040 % ||T1||/||T2|| : 10.8718 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 | | 0.932762 | | 3 1 | 2 3 | 64 | | -0.314983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.019811 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.026225 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.019766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8095 % Double Excitation Contribution (+/-): 0.6260 % / 1.5645 % ||T1||/||T2|| : 6.6822 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 | | 0.925266 | | 3 1 | 2 2 | 33 | | -0.305487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.040307 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.042313 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.039645 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.037484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3572 % Double Excitation Contribution (+/-): 0.5057 % / 1.1371 % ||T1||/||T2|| : 7.7378 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 | | 0.871989 | | 3 1 | 2 3 | 64 | | 0.408314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.046745 | | 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | -0.026438 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.041728 | | 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.036185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025634 ******************************************************************************* -------------------------- 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 0.3249397743 8.8420610449 2 0.3363186874 9.1516970197 3 0.6050985152 16.4655681832 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.847798218683508 @@ 4 2 -112.836419305635886 @@ 4 3 -112.567639477787480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3013 % Double Excitation Contribution : 4.6987 % ||T1||/||T2|| : 4.5036 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 | | 0.653406 | | 2 3 | 2 1 | 81 | | -0.202978 | | 3 2 | 1 1 | 49 | | -0.653384 | | 3 2 | 2 1 | 50 | | 0.202973 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.065864 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065866 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.065864 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.065866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195245 Printed all double excitations greater than 0.043353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5044 % Double Excitation Contribution : 5.4956 % ||T1||/||T2|| : 4.1469 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 | | 0.652295 | | 2 3 | 2 1 | 81 | | -0.201460 | | 3 2 | 1 1 | 49 | | 0.652281 | | 3 2 | 2 1 | 50 | | -0.201457 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076753 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.070319 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.070316 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194427 Printed all double excitations greater than 0.046885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4869 % Double Excitation Contribution : 6.5131 % ||T1||/||T2|| : 3.7886 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 | | 0.203229 | | 2 3 | 2 1 | 81 | | 0.646417 | | 3 2 | 1 1 | 49 | | 0.203228 | | 3 2 | 2 1 | 50 | | 0.646414 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.087372 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.081305 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.081308 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.087375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193377 Printed all double excitations greater than 0.051041 ******************************************************************************* -------------------------- 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 0.2995034214 8.1499026724 2 0.3238846993 8.8133509911 3 0.6040697166 16.4375731485 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.873234571613182 @@ 4 2 -112.848853293778973 @@ 4 3 -112.568668276413405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.2641 % / 1.0010 % ||T1||/||T2|| : 8.8343 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 | | 0.661541 | | 2 3 | 2 1 | 81 | | -0.207720 | | 3 2 | 1 1 | 49 | | 0.661552 | | 3 2 | 2 1 | 50 | | -0.207725 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030663 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027430 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027430 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4388 % Double Excitation Contribution (+/-): 0.2986 % / 1.2626 % ||T1||/||T2|| : 7.9406 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 | | 0.664336 | | 2 3 | 2 1 | 81 | | -0.205059 | | 3 2 | 1 1 | 49 | | -0.664330 | | 3 2 | 2 1 | 50 | | 0.205059 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.036698 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030165 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.030164 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.036699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8880 % Double Excitation Contribution (+/-): 0.5642 % / 1.5478 % ||T1||/||T2|| : 6.8080 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 | | 0.205132 | | 2 3 | 2 1 | 81 | | 0.661574 | | 3 2 | 1 1 | 49 | | 0.205088 | | 3 2 | 2 1 | 50 | | 0.661436 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.043143 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.030851 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.040021 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.030859 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.040031 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.043153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029065 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 : -113.1727379930322570 Iter. 1: Coupled cluster CCSD energy : -113.1401005323467217 Iter. 2: Coupled cluster CCSD energy : -113.1514306036577864 Iter. 3: Coupled cluster CCSD energy : -113.1548825142709376 Iter. 4: Coupled cluster CCSD energy : -113.1550534221635615 Iter. 5: Coupled cluster CCSD energy : -113.1550781088066060 Iter. 6: Coupled cluster CCSD energy : -113.1550270212970020 Iter. 7: Coupled cluster CCSD energy : -113.1550095420185755 Iter. 8: Coupled cluster CCSD energy : -113.1550072880676368 Iter. 9: Coupled cluster CCSD energy : -113.1550057833422613 Iter. 10: Coupled cluster CCSD energy : -113.1550059166001319 Iter. 11: Coupled cluster CCSD energy : -113.1550056556930599 Iter. 12: Coupled cluster CCSD energy : -113.1550056434896021 Iter. 13: Coupled cluster CCSD energy : -113.1550056400680973 CCSD energy converged to within 0.10D-07 is -113.155005640068 Final 2-norm of the CC vector function: 1.88879561D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7625972615 Total RSTAR energy: -113.1727379930 Total CCSD energy: -113.1550056401 +--------------------------------------------+ ! 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 3 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 Vector nr. 3 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 0.3149234494 8.5695029787 2 0.4482242319 12.1968017857 3 0.4990929181 13.5810091512 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.840082190655167 @@ 1 2 -112.706781408196932 @@ 1 3 -112.655912721958359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5421 % Double Excitation Contribution : 6.4579 % ||T1||/||T2|| : 3.8059 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 | | -0.646736 | | 2 2 | 2 1 | 167 | | 0.205470 | | 3 3 | 1 1 | 197 | | 0.646736 | | 3 3 | 2 1 | 198 | | -0.205470 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.092479 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.064429 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.092479 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.064429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7339 % Double Excitation Contribution : 7.2661 % ||T1||/||T2|| : 3.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.532624 | | 2 2 | 1 1 | 166 | | 0.520095 | | 3 3 | 1 1 | 197 | | 0.520095 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.074682 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.081443 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.074682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2668 % Double Excitation Contribution : 6.7332 % ||T1||/||T2|| : 3.7218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.555736 | | 1 1 | 2 3 | 112 | | 0.623915 | | 2 2 | 1 1 | 166 | | -0.305106 | | 3 3 | 1 1 | 197 | | -0.305106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 63 56 | 2009 | -0.011332 | | 1 1 1 1 | 5 1 3 2 | 115 56 | 6611 | -0.018355 | | 1 1 1 1 | 8 1 3 2 | 118 56 | 6959 | 0.013325 | | 1 1 1 1 | 2 2 3 2 | 112 57 | 6273 | 0.022057 | | 1 1 1 1 | 5 2 3 2 | 115 57 | 6612 | -0.015146 | | 1 1 1 1 | 8 2 3 2 | 118 57 | 6960 | 0.014395 | | 1 1 1 1 | 1 3 3 2 | 111 58 | 6163 | 0.015678 | | 1 1 1 1 | 1 7 3 2 | 111 62 | 6167 | 0.010656 | | 1 1 1 1 | 2 7 3 2 | 112 62 | 6278 | 0.015004 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.040548 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.023631 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.030287 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.022430 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.018169 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.038027 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.017302 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.021955 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.035601 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.028969 | | 1 1 1 1 | 9 2 3 3 | 119 112 | 7133 | 0.011954 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.040378 | | 2 1 2 1 | 2 1 1 2 | 167 56 | 13917 | -0.014383 | | 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | -0.017599 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.032522 | | 2 1 2 1 | 2 2 1 2 | 167 57 | 13918 | -0.018391 | | 2 1 2 1 | 3 2 1 2 | 168 57 | 14085 | -0.013433 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.038670 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.036700 | | 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.017303 | | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.031953 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042796 | | 2 1 2 1 | 5 2 1 3 | 170 112 | 14477 | 0.021808 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.017347 | | 2 1 2 1 | 1 6 1 3 | 166 116 | 13811 | 0.012459 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.040378 | | 3 1 3 1 | 2 1 1 2 | 198 56 | 19559 | -0.014383 | | 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | -0.017599 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.032522 | | 3 1 3 1 | 2 2 1 2 | 198 57 | 19560 | -0.018391 | | 3 1 3 1 | 3 2 1 2 | 199 57 | 19758 | -0.013433 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.038670 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.036700 | | 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.017303 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.031953 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042796 | | 3 1 3 1 | 5 2 1 3 | 201 112 | 20212 | 0.021808 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.017347 | | 3 1 3 1 | 1 6 1 3 | 197 116 | 19422 | 0.012459 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.046821 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.026363 | | 2 2 2 2 | 3 1 1 1 | 168 166 | 14194 | -0.016281 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.050190 | | 3 2 3 2 | 2 1 1 1 | 198 166 | 19669 | -0.012605 | | 3 2 3 2 | 1 2 1 1 | 197 167 | 19473 | -0.012605 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.046821 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.026363 | | 3 3 3 3 | 3 1 1 1 | 199 197 | 19898 | -0.016281 | | 2 2 1 1 | 1 1 2 1 | 32 1 | 26375 | -0.010491 | | 2 2 1 1 | 1 1 3 2 | 63 32 | 27863 | -0.031173 | | 2 2 1 1 | 3 1 3 2 | 65 32 | 27990 | 0.014328 | | 2 2 1 1 | 1 2 3 2 | 63 33 | 27864 | 0.016973 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.022796 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.021683 | | 1 2 2 1 | 1 1 1 2 | 94 32 | 30281 | 0.018376 | | 1 2 2 1 | 2 1 1 2 | 95 32 | 30375 | 0.018804 | | 1 2 2 1 | 1 1 1 3 | 94 63 | 30312 | 0.022530 | | 1 2 2 1 | 2 1 1 3 | 95 63 | 30406 | 0.032192 | | 1 2 2 1 | 1 2 1 3 | 94 64 | 30313 | -0.016939 | | 1 2 2 1 | 2 2 1 3 | 95 64 | 30407 | -0.020427 | | 3 3 1 1 | 1 1 2 1 | 32 1 | 39905 | -0.010491 | | 3 3 1 1 | 1 1 3 2 | 63 32 | 41393 | -0.031173 | | 3 3 1 1 | 3 1 3 2 | 65 32 | 41520 | 0.014328 | | 3 3 1 1 | 1 2 3 2 | 63 33 | 41394 | 0.016973 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.022796 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.021683 | | 1 3 3 1 | 1 1 1 2 | 110 32 | 45435 | 0.018376 | | 1 3 3 1 | 2 1 1 2 | 111 32 | 45545 | 0.018804 | | 1 3 3 1 | 1 1 1 3 | 110 63 | 45466 | 0.022530 | | 1 3 3 1 | 2 1 1 3 | 111 63 | 45576 | 0.032192 | | 1 3 3 1 | 1 2 1 3 | 110 64 | 45467 | -0.016939 | | 1 3 3 1 | 2 2 1 3 | 111 64 | 45577 | -0.020427 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.028280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.010379 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.2528260592 6.8797470339 2 0.2838296354 7.7233972604 3 0.4505698604 12.2606295839 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.902179580916652 @@ 1 2 -112.871176004619812 @@ 1 3 -112.704435779699381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8545 % Double Excitation Contribution (+/-): 0.5209 % / 0.6246 % ||T1||/||T2|| : 9.2896 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 | | 0.656345 | | 2 2 | 2 1 | 167 | | -0.209117 | | 3 3 | 1 1 | 197 | | 0.656345 | | 3 3 | 2 1 | 198 | | -0.209117 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6010 % Double Excitation Contribution (+/-): 0.1878 % / 1.2112 % ||T1||/||T2|| : 8.3952 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 | | 0.660032 | | 2 2 | 2 1 | 167 | | -0.207888 | | 3 3 | 1 1 | 197 | | -0.660032 | | 3 3 | 2 1 | 198 | | 0.207888 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.062617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.3186 % / 1.3460 % ||T1||/||T2|| : 7.6859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.961274 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.029245 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.028936 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.029474 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.029245 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.028936 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.029474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2879898969 7.8366037340 2 0.4791795450 13.0391387033 3 0.5253193098 14.2946655718 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.867015743137884 @@ 2 2 -112.675826095113493 @@ 2 3 -112.629686330269294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6637 % Double Excitation Contribution : 5.3363 % ||T1||/||T2|| : 4.2118 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 | | 0.915726 | | 2 1 | 2 3 | 64 | | -0.251001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061077 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053648 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.050834 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.090791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194591 Printed all double excitations greater than 0.046201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4864 % Double Excitation Contribution : 16.5136 % ||T1||/||T2|| : 2.2485 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 | | 0.846701 | | 2 1 | 2 2 | 33 | | -0.210346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.129693 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.255287 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.130597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.182742 Printed all double excitations greater than 0.081274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0175 % Double Excitation Contribution : 5.9825 % ||T1||/||T2|| : 3.9643 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 | | 0.938326 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.116271 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.071665 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.072410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193925 Printed all double excitations greater than 0.048918 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.2119809936 5.7682962614 2 0.4209846482 11.4555750095 3 0.5097614164 13.8713137558 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.943024646493441 @@ 2 2 -112.734020991836729 @@ 2 3 -112.645244223715466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9537 % Double Excitation Contribution (+/-): 0.1836 % / 0.8627 % ||T1||/||T2|| : 9.7250 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 | | -0.321156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027268 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.024622 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.024656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6605 % Double Excitation Contribution (+/-): 0.3717 % / 1.9679 % ||T1||/||T2|| : 6.4609 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 | | 0.921318 | | 2 1 | 2 2 | 33 | | -0.303371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030664 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.059691 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.038703 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.041739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3835 % Double Excitation Contribution (+/-): 0.3099 % / 1.3066 % ||T1||/||T2|| : 7.8015 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 | | 0.921619 | | 2 1 | 2 3 | 64 | | 0.251023 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051740 | | 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | -0.029694 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.035844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2879898969 7.8366037340 2 0.4791795450 13.0391387033 3 0.5253193098 14.2946655718 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.867015743137870 @@ 3 2 -112.675826095113479 @@ 3 3 -112.629686330269308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6637 % Double Excitation Contribution : 5.3363 % ||T1||/||T2|| : 4.2118 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 | | 0.915726 | | 3 1 | 2 3 | 64 | | -0.251001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.090791 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053648 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.050834 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.061077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194591 Printed all double excitations greater than 0.046201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4864 % Double Excitation Contribution : 16.5136 % ||T1||/||T2|| : 2.2485 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 | | 0.846701 | | 3 1 | 2 2 | 33 | | -0.210346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.255287 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.129693 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.130597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.182742 Printed all double excitations greater than 0.081274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0175 % Double Excitation Contribution : 5.9825 % ||T1||/||T2|| : 3.9643 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 | | 0.938326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.116271 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.071665 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.072410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193925 Printed all double excitations greater than 0.048918 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 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 0.2119809936 5.7682962614 2 0.4209846482 11.4555750095 3 0.5097614164 13.8713137558 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.943024646493427 @@ 3 2 -112.734020991836715 @@ 3 3 -112.645244223715466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9537 % Double Excitation Contribution (+/-): 0.1836 % / 0.8627 % ||T1||/||T2|| : 9.7250 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 | | -0.321156 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027268 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.024622 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.024656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6605 % Double Excitation Contribution (+/-): 0.3717 % / 1.9679 % ||T1||/||T2|| : 6.4609 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 | | 0.921318 | | 3 1 | 2 2 | 33 | | -0.303371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038703 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030664 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.059691 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.041739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3835 % Double Excitation Contribution (+/-): 0.3099 % / 1.3066 % ||T1||/||T2|| : 7.8015 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 | | 0.921619 | | 3 1 | 2 3 | 64 | | 0.251023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051740 | | 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | -0.029694 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.035844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 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 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3101354870 8.4392158937 2 0.3149228044 8.5694854282 3 0.6035617844 16.4237516107 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.844870153074424 @@ 4 2 -112.840082835624457 @@ 4 3 -112.551443855633778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0969 % Double Excitation Contribution : 5.9031 % ||T1||/||T2|| : 3.9925 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 | | 0.647813 | | 2 3 | 2 1 | 81 | | -0.204144 | | 3 2 | 1 1 | 49 | | -0.647813 | | 3 2 | 2 1 | 50 | | 0.204144 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.076494 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.076494 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.076494 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194007 Printed all double excitations greater than 0.048593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6553 % Double Excitation Contribution : 8.3447 % ||T1||/||T2|| : 3.3141 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 | | 0.640185 | | 2 3 | 2 1 | 81 | | -0.203371 | | 3 2 | 1 1 | 49 | | 0.640185 | | 3 2 | 2 1 | 50 | | -0.203371 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.067560 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.096872 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.086221 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.086221 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191474 Printed all double excitations greater than 0.057775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8672 % Double Excitation Contribution : 7.1328 % ||T1||/||T2|| : 3.6083 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 | | 0.207542 | | 2 3 | 2 1 | 81 | | 0.641448 | | 3 2 | 1 1 | 49 | | 0.207541 | | 3 2 | 2 1 | 50 | | 0.641446 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.084341 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.065972 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.065972 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.084341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192735 Printed all double excitations greater than 0.053414 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 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 0.2838305123 7.7234211212 2 0.3038362451 8.2678048010 3 0.6016537118 16.3718303133 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.871175127750135 @@ 4 2 -112.851169395015617 @@ 4 3 -112.553351928262785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6010 % Double Excitation Contribution (+/-): 0.1878 % / 1.2112 % ||T1||/||T2|| : 8.3952 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 | | 0.660024 | | 2 3 | 2 1 | 81 | | -0.207916 | | 3 2 | 1 1 | 49 | | 0.660024 | | 3 2 | 2 1 | 50 | | -0.207916 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035557 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027061 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027061 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9167 % Double Excitation Contribution (+/-): 0.2016 % / 1.8817 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.661040 | | 2 3 | 2 1 | 81 | | -0.206591 | | 3 2 | 1 1 | 49 | | -0.661040 | | 3 2 | 2 1 | 50 | | 0.206591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.034874 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.045901 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.031615 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.031615 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8907 % Double Excitation Contribution (+/-): 0.3094 % / 1.7999 % ||T1||/||T2|| : 6.8124 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 | | 0.205372 | | 2 3 | 2 1 | 81 | | 0.660074 | | 3 2 | 1 1 | 49 | | 0.205337 | | 3 2 | 2 1 | 50 | | 0.659960 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.042051 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.035258 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.035265 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.042058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029047 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 : -113.1550056400680973 Iter. 1: Coupled cluster CC3 energy : -113.1810668927939787 Iter. 2: Coupled cluster CC3 energy : -113.1787419079374928 Iter. 3: Coupled cluster CC3 energy : -113.1794906740141755 Iter. 4: Coupled cluster CC3 energy : -113.1798254075736594 Iter. 5: Coupled cluster CC3 energy : -113.1798035895403274 Iter. 6: Coupled cluster CC3 energy : -113.1798137762349086 Iter. 7: Coupled cluster CC3 energy : -113.1798165047649292 Iter. 8: Coupled cluster CC3 energy : -113.1798163181372132 Iter. 9: Coupled cluster CC3 energy : -113.1798162985830345 Iter. 10: Coupled cluster CC3 energy : -113.1798162953072477 CC3 energy converged to within 0.10D-07 is -113.179816295307 Final 2-norm of the CC vector function: 9.25179557D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7625972615 Total RSTAR energy: -113.1550056401 Total CC3 energy: -113.1798162953 +--------------------------------------------+ ! 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 3 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 Vector nr. 3 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= 0.499093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3156599551 8.5895443179 2 0.4403099059 11.9814420204 3 0.4877464785 13.2722568229 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.864156340206819 @@ 1 2 -112.739506389426197 @@ 1 3 -112.692069816830653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7196 % Double Excitation Contribution : 8.2804 % ||T1||/||T2|| : 3.3282 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 | | -0.641206 | | 2 2 | 2 1 | 167 | | 0.199685 | | 3 3 | 1 1 | 197 | | 0.641206 | | 3 3 | 2 1 | 198 | | -0.199685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.109107 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.077864 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.109107 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.077864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4909 % Double Excitation Contribution : 10.5091 % ||T1||/||T2|| : 2.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.596138 | | 2 2 | 1 1 | 166 | | 0.472761 | | 3 3 | 1 1 | 197 | | 0.472761 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090722 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.106138 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.189199 Printed all double excitations greater than 0.064835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7001 % Double Excitation Contribution : 9.2999 % ||T1||/||T2|| : 3.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.499085 | | 1 1 | 2 3 | 112 | | 0.670446 | | 2 2 | 1 1 | 166 | | -0.285729 | | 3 3 | 1 1 | 197 | | -0.285729 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.067400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.190473 Printed all double excitations greater than 0.060991 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 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315695 8.590506 2 0.440336 11.982148 3 0.487804 13.273831 Converged root to diff. -0.000058 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.692011982662535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7314 % Double Excitation Contribution : 8.2686 % ||T1||/||T2|| : 3.3308 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 | | -0.641248 | | 2 2 | 2 1 | 167 | | 0.199707 | | 3 3 | 1 1 | 197 | | 0.641248 | | 3 3 | 2 1 | 198 | | -0.199707 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.108993 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.077771 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.108993 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.077771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5156 % Double Excitation Contribution : 10.4844 % ||T1||/||T2|| : 2.9220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.595214 | | 2 2 | 1 1 | 166 | | 0.473432 | | 3 3 | 1 1 | 197 | | 0.473432 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090637 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.105926 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.189225 Printed all double excitations greater than 0.064759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7221 % Double Excitation Contribution : 9.2779 % ||T1||/||T2|| : 3.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.500334 | | 1 1 | 2 3 | 112 | | 0.669694 | | 2 2 | 1 1 | 166 | | -0.285780 | | 3 3 | 1 1 | 197 | | -0.285780 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.067176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060919 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= 0.440336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315841 8.594475 2 0.440451 11.985277 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= 0.440451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315841 8.594470 2 0.440451 11.985274 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.739365562503096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7832 % Double Excitation Contribution : 8.2168 % ||T1||/||T2|| : 3.3422 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 | | -0.641422 | | 2 2 | 2 1 | 167 | | 0.199827 | | 3 3 | 1 1 | 197 | | 0.641422 | | 3 3 | 2 1 | 198 | | -0.199827 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.108469 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.077370 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.108469 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.077370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6130 % Double Excitation Contribution : 10.3870 % ||T1||/||T2|| : 2.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.591439 | | 2 2 | 1 1 | 166 | | 0.476097 | | 3 3 | 1 1 | 197 | | 0.476097 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090315 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.105082 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 Printed all single excitations greater than 0.189328 Printed all double excitations greater than 0.064458 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316212 8.604569 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316212 8.604555 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.863604695044728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9082 % Double Excitation Contribution : 8.0918 % ||T1||/||T2|| : 3.3702 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 | | -0.641851 | | 2 2 | 2 1 | 167 | | 0.200085 | | 3 3 | 1 1 | 197 | | 0.641851 | | 3 3 | 2 1 | 198 | | -0.200085 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.107228 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.076435 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.107228 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.076435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056892 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.450570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589518536 7.0464383800 2 0.2878583824 7.8330250405 3 0.4389285766 11.9438541395 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.920864441712496 @@ 1 2 -112.891957912945358 @@ 1 3 -112.740887718675225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4765 % Double Excitation Contribution (+/-): 0.7897 % / 0.7339 % ||T1||/||T2|| : 8.0397 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 | | 0.656126 | | 2 2 | 2 1 | 167 | | -0.204833 | | 3 3 | 1 1 | 197 | | 0.656126 | | 3 3 | 2 1 | 198 | | -0.204833 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.061209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1069 % Double Excitation Contribution (+/-): 0.2182 % / 1.6749 % ||T1||/||T2|| : 7.1988 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 | | 0.659239 | | 2 2 | 2 1 | 167 | | -0.203535 | | 3 3 | 1 1 | 197 | | -0.659239 | | 3 3 | 2 1 | 198 | | 0.203535 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079736 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.028729 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.028729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7995 % Double Excitation Contribution (+/-): 0.4066 % / 1.7940 % ||T1||/||T2|| : 6.6666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960888 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.034217 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034213 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035492 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.034217 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034213 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035492 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032987 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029668 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258950 7.046384 2 0.287870 7.833343 3 0.439012 11.946132 Converged root to diff. -0.000084 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.740804005624753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4788 % Double Excitation Contribution (+/-): 0.7878 % / 0.7333 % ||T1||/||T2|| : 8.0460 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 | | 0.656132 | | 2 2 | 2 1 | 167 | | -0.204858 | | 3 3 | 1 1 | 197 | | 0.656132 | | 3 3 | 2 1 | 198 | | -0.204858 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.061114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1098 % Double Excitation Contribution (+/-): 0.2180 % / 1.6722 % ||T1||/||T2|| : 7.2044 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 | | 0.659246 | | 2 2 | 2 1 | 167 | | -0.203564 | | 3 3 | 1 1 | 197 | | -0.659246 | | 3 3 | 2 1 | 198 | | 0.203564 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079637 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.028694 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.028694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8014 % Double Excitation Contribution (+/-): 0.4061 % / 1.7925 % ||T1||/||T2|| : 6.6696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960900 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.034187 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034208 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035474 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.034187 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034208 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035474 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032971 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029655 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258892 7.044817 2 0.288000 7.836892 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258893 7.044826 2 0.288001 7.836899 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.891815556877120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.7584 % / 0.7287 % ||T1||/||T2|| : 8.1392 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 | | 0.656208 | | 2 2 | 2 1 | 167 | | -0.205116 | | 3 3 | 1 1 | 197 | | 0.656208 | | 3 3 | 2 1 | 198 | | -0.205116 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1537 % Double Excitation Contribution (+/-): 0.2166 % / 1.6298 % ||T1||/||T2|| : 7.2912 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 | | 0.659364 | | 2 2 | 2 1 | 167 | | -0.203826 | | 3 3 | 1 1 | 197 | | -0.659364 | | 3 3 | 2 1 | 198 | | 0.203826 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.077956 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.028036 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.028036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027176 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258889 7.044734 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.920927071255704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5188 % Double Excitation Contribution (+/-): 0.7534 % / 0.7278 % ||T1||/||T2|| : 8.1556 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 | | 0.656227 | | 2 2 | 2 1 | 167 | | -0.205137 | | 3 3 | 1 1 | 197 | | 0.656227 | | 3 3 | 2 1 | 198 | | -0.205137 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024341 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.525319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2837224191 7.7204797551 2 0.4593453246 12.4994221116 3 0.5243307240 14.2677647839 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.896093876206677 @@ 2 2 -112.720470970750711 @@ 2 3 -112.655485571303927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9224 % Double Excitation Contribution : 7.0776 % ||T1||/||T2|| : 3.6234 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 | | 0.913183 | | 2 1 | 2 3 | 64 | | -0.235512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.078484 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058992 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.064481 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.111418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192792 Printed all double excitations greater than 0.053208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8271 % Double Excitation Contribution : 31.1729 % ||T1||/||T2|| : 1.4859 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 | | 0.766729 | | 2 1 | 2 2 | 33 | | -0.196712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.187644 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.362157 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.202091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.165924 Printed all double excitations greater than 0.111665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2627 % Double Excitation Contribution : 7.7373 % ||T1||/||T2|| : 3.4532 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 | | 0.896174 | | 2 1 | 2 3 | 64 | | 0.285226 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.135590 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076629 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.087195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192107 Printed all double excitations greater than 0.055632 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector 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= 0.524331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283727 7.720608 2 0.459357 12.499731 3 0.524331 14.267771 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.655485349294949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9224 % Double Excitation Contribution : 7.0776 % ||T1||/||T2|| : 3.6234 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 | | 0.913181 | | 2 1 | 2 3 | 64 | | -0.235514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.078485 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058991 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.064476 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.111419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192793 Printed all double excitations greater than 0.053207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8269 % Double Excitation Contribution : 31.1731 % ||T1||/||T2|| : 1.4859 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 | | 0.766725 | | 2 1 | 2 2 | 33 | | -0.196710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.187645 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.362159 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.202093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.165924 Printed all double excitations greater than 0.111666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2626 % Double Excitation Contribution : 7.7374 % ||T1||/||T2|| : 3.4532 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 | | 0.896173 | | 2 1 | 2 3 | 64 | | 0.285228 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.135590 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076629 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.087195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192107 Printed all double excitations greater than 0.055632 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284066 7.729817 2 0.460103 12.520035 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284062 7.729726 2 0.460095 12.519819 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.719721384230752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9753 % Double Excitation Contribution : 7.0247 % ||T1||/||T2|| : 3.6381 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 | | 0.913225 | | 2 1 | 2 3 | 64 | | -0.235935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077814 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058870 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.064286 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.110721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2872 % Double Excitation Contribution : 30.7128 % ||T1||/||T2|| : 1.5020 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 | | 0.769318 | | 2 1 | 2 2 | 33 | | -0.197019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.185688 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.359521 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.200745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.166478 Printed all double excitations greater than 0.110838 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284898 7.752465 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284895 7.752377 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.894921674803896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1007 % Double Excitation Contribution : 6.8993 % ||T1||/||T2|| : 3.6734 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 | | 0.913323 | | 2 1 | 2 3 | 64 | | -0.236990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076269 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058571 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.063806 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.109089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052533 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.509761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086008988 5.6763192049 2 0.4153260874 11.3015977374 3 0.5024723994 13.6729695163 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.971215396467031 @@ 2 2 -112.764490207878893 @@ 2 3 -112.677343895859565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5754 % Double Excitation Contribution (+/-): 0.2494 % / 1.1751 % ||T1||/||T2|| : 8.3185 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 | | 0.930706 | | 2 1 | 2 3 | 64 | | -0.310396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034065 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033746 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.034324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0923 % Double Excitation Contribution (+/-): 0.7986 % / 4.1090 % ||T1||/||T2|| : 4.4019 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 | | 0.907697 | | 2 1 | 2 2 | 33 | | -0.298055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.047839 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.051719 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099303 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.058059 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.080225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.3635 % Double Excitation Contribution (+/-): 7.1225 % / 39.5140 % ||T1||/||T2|| : 1.0697 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 | | 0.358317 | | 2 1 | 1 2 | 32 | | 0.195662 | | 2 1 | 1 3 | 63 | | 0.247753 | | 2 1 | 2 3 | 64 | | 0.497268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.227890 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.336050 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.409929 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.146774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9109 Printed all single excitations greater than 0.146101 Printed all double excitations greater than 0.136582 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208635 5.677238 2 0.415355 11.302379 3 0.502629 13.677228 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208634 5.677221 2 0.415356 11.302406 3 0.502627 13.677172 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.677189469490216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5759 % Double Excitation Contribution (+/-): 0.2493 % / 1.1748 % ||T1||/||T2|| : 8.3200 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 | | 0.930704 | | 2 1 | 2 3 | 64 | | -0.310420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034051 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033754 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1050 % Double Excitation Contribution (+/-): 0.7956 % / 4.0994 % ||T1||/||T2|| : 4.4078 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 | | 0.907773 | | 2 1 | 2 2 | 33 | | -0.298082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.047718 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.051584 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099192 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.057941 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.080105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.0631 % Double Excitation Contribution (+/-): 7.0152 % / 38.9217 % ||T1||/||T2|| : 1.0849 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 | | 0.364907 | | 2 1 | 1 2 | 32 | | 0.193912 | | 2 1 | 1 3 | 63 | | 0.247821 | | 2 1 | 2 3 | 64 | | 0.500117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.226100 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.333637 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.406449 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.145737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.147055 Printed all double excitations greater than 0.135553 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209118 5.690377 2 0.415742 11.312921 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209116 5.690338 2 0.415745 11.312985 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.764071727387389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5890 % Double Excitation Contribution (+/-): 0.2472 % / 1.1638 % ||T1||/||T2|| : 8.3591 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 | | 0.930663 | | 2 1 | 2 3 | 64 | | -0.310833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033787 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033513 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.033988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2675 % Double Excitation Contribution (+/-): 0.7628 % / 3.9697 % ||T1||/||T2|| : 4.4867 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 | | 0.908804 | | 2 1 | 2 2 | 33 | | -0.298257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.046499 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.050087 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.097180 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.056707 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.078467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043509 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210110 5.717387 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210107 5.717304 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.969709234772566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6157 % Double Excitation Contribution (+/-): 0.2429 % / 1.1415 % ||T1||/||T2|| : 8.4402 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 | | 0.930574 | | 2 1 | 2 3 | 64 | | -0.311681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033258 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033051 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.033311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023532 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.525319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2837224191 7.7204797551 2 0.4593453246 12.4994221116 3 0.5243307240 14.2677647839 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.896093876206663 @@ 3 2 -112.720470970750711 @@ 3 3 -112.655485571303942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9224 % Double Excitation Contribution : 7.0776 % ||T1||/||T2|| : 3.6234 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 | | 0.913183 | | 3 1 | 2 3 | 64 | | -0.235512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.111418 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058992 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064481 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.078484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192792 Printed all double excitations greater than 0.053208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8271 % Double Excitation Contribution : 31.1729 % ||T1||/||T2|| : 1.4859 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 | | 0.766729 | | 3 1 | 2 2 | 33 | | -0.196712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.362157 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.187644 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.202091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.165924 Printed all double excitations greater than 0.111665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2627 % Double Excitation Contribution : 7.7373 % ||T1||/||T2|| : 3.4532 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 | | 0.896174 | | 3 1 | 2 3 | 64 | | 0.285226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.135590 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076629 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.087195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192107 Printed all double excitations greater than 0.055632 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector 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= 0.524331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283727 7.720608 2 0.459357 12.499731 3 0.524331 14.267771 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.655485349294963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9224 % Double Excitation Contribution : 7.0776 % ||T1||/||T2|| : 3.6234 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 | | 0.913181 | | 3 1 | 2 3 | 64 | | -0.235514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.111419 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058991 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064476 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.078485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192793 Printed all double excitations greater than 0.053207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8269 % Double Excitation Contribution : 31.1731 % ||T1||/||T2|| : 1.4859 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 | | 0.766725 | | 3 1 | 2 2 | 33 | | -0.196710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.362159 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.187645 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.202093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.165924 Printed all double excitations greater than 0.111666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2626 % Double Excitation Contribution : 7.7374 % ||T1||/||T2|| : 3.4532 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 | | 0.896173 | | 3 1 | 2 3 | 64 | | 0.285228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.135590 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076629 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.087195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192107 Printed all double excitations greater than 0.055632 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284066 7.729817 2 0.460103 12.520035 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284062 7.729726 2 0.460095 12.519819 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.719721384230738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9753 % Double Excitation Contribution : 7.0247 % ||T1||/||T2|| : 3.6381 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 | | 0.913225 | | 3 1 | 2 3 | 64 | | -0.235935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.110721 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058870 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064286 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.077814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2872 % Double Excitation Contribution : 30.7128 % ||T1||/||T2|| : 1.5020 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 | | 0.769318 | | 3 1 | 2 2 | 33 | | -0.197019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.359521 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.185688 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.200745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.166478 Printed all double excitations greater than 0.110838 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284898 7.752465 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284895 7.752377 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.894921674803882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1007 % Double Excitation Contribution : 6.8993 % ||T1||/||T2|| : 3.6734 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 | | 0.913323 | | 3 1 | 2 3 | 64 | | -0.236990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.109089 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058571 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.063806 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.076269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052533 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 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= 0.509761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086008988 5.6763192049 2 0.4153260874 11.3015977374 3 0.5024723994 13.6729695163 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.971215396467016 @@ 3 2 -112.764490207878879 @@ 3 3 -112.677343895859579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5754 % Double Excitation Contribution (+/-): 0.2494 % / 1.1751 % ||T1||/||T2|| : 8.3185 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 | | 0.930706 | | 3 1 | 2 3 | 64 | | -0.310396 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034065 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033746 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.034324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0923 % Double Excitation Contribution (+/-): 0.7986 % / 4.1090 % ||T1||/||T2|| : 4.4019 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 | | 0.907697 | | 3 1 | 2 2 | 33 | | -0.298055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.058059 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.047839 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099303 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.051719 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.080225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.3635 % Double Excitation Contribution (+/-): 7.1225 % / 39.5140 % ||T1||/||T2|| : 1.0697 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 | | 0.358317 | | 3 1 | 1 2 | 32 | | 0.195662 | | 3 1 | 1 3 | 63 | | 0.247753 | | 3 1 | 2 3 | 64 | | 0.497268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.336050 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.227890 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.409929 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.146774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9109 Printed all single excitations greater than 0.146101 Printed all double excitations greater than 0.136582 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208635 5.677238 2 0.415355 11.302379 3 0.502629 13.677228 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208634 5.677221 2 0.415356 11.302406 3 0.502627 13.677172 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.677189469490230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5759 % Double Excitation Contribution (+/-): 0.2493 % / 1.1748 % ||T1||/||T2|| : 8.3200 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 | | 0.930704 | | 3 1 | 2 3 | 64 | | -0.310420 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034051 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033754 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1050 % Double Excitation Contribution (+/-): 0.7956 % / 4.0994 % ||T1||/||T2|| : 4.4078 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 | | 0.907773 | | 3 1 | 2 2 | 33 | | -0.298082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.057941 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.047718 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099192 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.051584 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.080105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.0631 % Double Excitation Contribution (+/-): 7.0152 % / 38.9217 % ||T1||/||T2|| : 1.0849 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 | | 0.364907 | | 3 1 | 1 2 | 32 | | 0.193912 | | 3 1 | 1 3 | 63 | | 0.247821 | | 3 1 | 2 3 | 64 | | 0.500117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.333637 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.226100 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.406449 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.145737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.147055 Printed all double excitations greater than 0.135553 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209118 5.690377 2 0.415742 11.312921 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209116 5.690338 2 0.415745 11.312985 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.764071727387375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5890 % Double Excitation Contribution (+/-): 0.2472 % / 1.1638 % ||T1||/||T2|| : 8.3591 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 | | 0.930663 | | 3 1 | 2 3 | 64 | | -0.310833 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033787 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033513 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.033988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2675 % Double Excitation Contribution (+/-): 0.7628 % / 3.9697 % ||T1||/||T2|| : 4.4867 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 | | 0.908804 | | 3 1 | 2 2 | 33 | | -0.298257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.056707 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.046499 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.097180 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.050087 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.078467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043509 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210110 5.717387 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210107 5.717304 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.969709234772552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6157 % Double Excitation Contribution (+/-): 0.2429 % / 1.1415 % ||T1||/||T2|| : 8.4402 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 | | 0.930574 | | 3 1 | 2 3 | 64 | | -0.311681 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033258 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033051 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.033311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023532 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 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 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.603562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3109260438 8.4607280400 2 0.3153169892 8.5802117399 3 0.5772628470 15.7081211196 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.868890251459973 @@ 4 2 -112.864499306149327 @@ 4 3 -112.602553448318076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7478 % Double Excitation Contribution : 8.2522 % ||T1||/||T2|| : 3.3344 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 | | 0.640272 | | 2 3 | 2 1 | 81 | | -0.198531 | | 3 2 | 1 1 | 49 | | -0.640272 | | 3 2 | 2 1 | 50 | | 0.198531 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096885 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096885 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096885 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191570 Printed all double excitations greater than 0.057453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9583 % Double Excitation Contribution : 11.0417 % ||T1||/||T2|| : 2.8384 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 | | 0.631495 | | 2 3 | 2 1 | 81 | | -0.196508 | | 3 2 | 1 1 | 49 | | 0.631495 | | 3 2 | 2 1 | 50 | | -0.196508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.084849 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114981 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102566 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102566 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.114981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.188635 Printed all double excitations greater than 0.066458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9153 % Double Excitation Contribution : 96.0847 % ||T1||/||T2|| : 0.2019 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 | | 0.059295 | | 3 2 | 1 1 | 49 | | 0.059295 | | 4 1 | 1 3 | 33 | | 0.167508 | | 4 1 | 3 3 | 35 | | 0.043744 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.824707 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.262087 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.262087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.039574 Printed all double excitations greater than 0.196046 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector 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= 0.577263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310988 8.462425 2 0.315405 8.582614 3 0.578172 15.732860 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector 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= 0.578172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310986 8.462358 2 0.315402 8.582528 3 0.578141 15.732015 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.601675346549129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7890 % Double Excitation Contribution : 8.2110 % ||T1||/||T2|| : 3.3435 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 | | 0.640403 | | 2 3 | 2 1 | 81 | | -0.198643 | | 3 2 | 1 1 | 49 | | -0.640403 | | 3 2 | 2 1 | 50 | | 0.198643 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096522 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096522 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096522 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0054 % Double Excitation Contribution : 10.9946 % ||T1||/||T2|| : 2.8452 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 | | 0.631660 | | 2 3 | 2 1 | 81 | | -0.196597 | | 3 2 | 1 1 | 49 | | 0.631660 | | 3 2 | 2 1 | 50 | | -0.196597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.084578 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114650 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102271 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102271 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.114650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.188685 Printed all double excitations greater than 0.066316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9538 % Double Excitation Contribution : 96.0462 % ||T1||/||T2|| : 0.2029 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 | | 0.059396 | | 3 2 | 1 1 | 49 | | 0.059396 | | 4 1 | 1 3 | 33 | | 0.168522 | | 4 1 | 3 3 | 35 | | 0.043865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.824544 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.262310 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.262310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.039769 Printed all double excitations greater than 0.196006 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311595 8.478926 2 0.316213 8.604597 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311593 8.478876 2 0.316211 8.604534 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.863605462765179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1353 % Double Excitation Contribution : 7.8647 % ||T1||/||T2|| : 3.4227 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 | | 0.641604 | | 2 3 | 2 1 | 81 | | -0.199253 | | 3 2 | 1 1 | 49 | | -0.641604 | | 3 2 | 2 1 | 50 | | 0.199253 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.093470 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.093470 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.093470 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191974 Printed all double excitations greater than 0.056088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4086 % Double Excitation Contribution : 10.5914 % ||T1||/||T2|| : 2.9054 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 | | 0.633064 | | 2 3 | 2 1 | 81 | | -0.197340 | | 3 2 | 1 1 | 49 | | 0.633064 | | 3 2 | 2 1 | 50 | | -0.197340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.082208 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.111794 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.099723 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.099723 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.111794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.189112 Printed all double excitations greater than 0.065089 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311603 8.479152 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.868213174511069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1389 % Double Excitation Contribution : 7.8611 % ||T1||/||T2|| : 3.4236 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 | | 0.641617 | | 2 3 | 2 1 | 81 | | -0.199249 | | 3 2 | 1 1 | 49 | | -0.641617 | | 3 2 | 2 1 | 50 | | 0.199249 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.093442 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.093442 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.093442 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191978 Printed all double excitations greater than 0.056075 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 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= 0.601654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2877404510 7.8298159645 2 0.3047325310 8.2921939835 3 0.5354323052 14.5698541750 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.892075844320871 @@ 4 2 -112.875083764264176 @@ 4 3 -112.644383990114989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0536 % Double Excitation Contribution (+/-): 0.2199 % / 1.7266 % ||T1||/||T2|| : 7.0976 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 | | 0.659072 | | 2 3 | 2 1 | 81 | | -0.203295 | | 3 2 | 1 1 | 49 | | 0.659072 | | 3 2 | 2 1 | 50 | | -0.203295 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046394 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.035357 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.035357 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1475 % Double Excitation Contribution (+/-): 0.2468 % / 2.6056 % ||T1||/||T2|| : 5.8359 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 | | 0.659284 | | 2 3 | 2 1 | 81 | | -0.201353 | | 3 2 | 1 1 | 49 | | -0.659284 | | 3 2 | 2 1 | 50 | | 0.201353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.045524 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.056478 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038732 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.038732 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.056478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6145 % Double Excitation Contribution (+/-): 7.9437 % / 89.4418 % ||T1||/||T2|| : 0.1639 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 | | 0.106523 | | 2 3 | 2 1 | 81 | | -0.034139 | | 3 2 | 1 1 | 49 | | -0.106523 | | 3 2 | 2 1 | 50 | | 0.034139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.234592 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.771231 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.267088 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.267088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.032339 Printed all double excitations greater than 0.197368 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287787 7.831082 2 0.304913 8.297100 3 0.537887 14.636656 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287793 7.831257 2 0.304917 8.297217 3 0.537799 14.634248 Converged root to diff. 0.000089 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.642017558777368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0781 % Double Excitation Contribution (+/-): 0.2191 % / 1.7028 % ||T1||/||T2|| : 7.1437 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 | | 0.659142 | | 2 3 | 2 1 | 81 | | -0.203434 | | 3 2 | 1 1 | 49 | | 0.659142 | | 3 2 | 2 1 | 50 | | -0.203434 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045906 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034922 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034922 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1819 % Double Excitation Contribution (+/-): 0.2456 % / 2.5725 % ||T1||/||T2|| : 5.8724 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 | | 0.659390 | | 2 3 | 2 1 | 81 | | -0.201500 | | 3 2 | 1 1 | 49 | | -0.659390 | | 3 2 | 2 1 | 50 | | 0.201500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.045096 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.055989 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038331 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.038331 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5670 % Double Excitation Contribution (+/-): 7.9226 % / 89.5104 % ||T1||/||T2|| : 0.1623 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 | | 0.105678 | | 2 3 | 2 1 | 81 | | -0.033263 | | 3 2 | 1 1 | 49 | | -0.105678 | | 3 2 | 2 1 | 50 | | 0.033263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.234259 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.771739 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.267638 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.267638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.032044 Printed all double excitations greater than 0.197416 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287989 7.836567 2 0.305505 8.313227 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287990 7.836598 2 0.305506 8.313250 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.874309964863201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1493 % Double Excitation Contribution (+/-): 0.2168 % / 1.6339 % ||T1||/||T2|| : 7.2825 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 | | 0.659356 | | 2 3 | 2 1 | 81 | | -0.203790 | | 3 2 | 1 1 | 49 | | 0.659356 | | 3 2 | 2 1 | 50 | | -0.203790 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044471 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033645 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.033645 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2830 % Double Excitation Contribution (+/-): 0.2421 % / 2.4749 % ||T1||/||T2|| : 5.9837 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 | | 0.659707 | | 2 3 | 2 1 | 81 | | -0.201912 | | 3 2 | 1 1 | 49 | | -0.659707 | | 3 2 | 2 1 | 50 | | 0.201912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.043838 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.054516 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.037156 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.037156 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032967 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288007 7.837056 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.891809788679780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1529 % Double Excitation Contribution (+/-): 0.2165 % / 1.6306 % ||T1||/||T2|| : 7.2896 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 | | 0.659367 | | 2 3 | 2 1 | 81 | | -0.203808 | | 3 2 | 1 1 | 49 | | 0.659367 | | 3 2 | 2 1 | 50 | | -0.203808 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044409 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033588 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.033588 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027182 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7625972615 Total MP2 energy: -113.1604075488 Total CC2 energy: -113.1727379930 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3363181 | 9.15168 | 73813.295 | 95.69 | | ^1A1 | 2 | 0.4345595 | 11.82497 | 95374.785 | 93.32 | | ^1A1 | 3 | 0.4912787 | 13.36837 | 107823.215 | 94.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2702812 | 7.35472 | 59319.859 | 98.90 | | ^3A1 | 2 | 0.2995044 | 8.14993 | 65733.619 | 98.74 | | ^3A1 | 3 | 0.4464586 | 12.14876 | 97986.329 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2900233 | 7.89193 | 63652.748 | 95.58 | | ^1B1 | 2 | 0.4859080 | 13.22223 | 106644.471 | 91.63 | | ^1B1 | 3 | 0.5280724 | 14.36958 | 115898.503 | 94.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2161920 | 5.88288 | 47448.659 | 99.16 | | ^3B1 | 2 | 0.4204272 | 11.44041 | 92273.097 | 97.81 | | ^3B1 | 3 | 0.5136001 | 13.97577 | 112722.190 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2900233 | 7.89193 | 63652.748 | 95.58 | | ^1B2 | 2 | 0.4859080 | 13.22223 | 106644.471 | 91.63 | | ^1B2 | 3 | 0.5280724 | 14.36958 | 115898.503 | 94.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2161920 | 5.88288 | 47448.659 | 99.16 | | ^3B2 | 2 | 0.4204272 | 11.44041 | 92273.097 | 97.81 | | ^3B2 | 3 | 0.5136001 | 13.97577 | 112722.190 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3249398 | 8.84206 | 71316.037 | 95.30 | | ^1A2 | 2 | 0.3363187 | 9.15170 | 73813.419 | 94.50 | | ^1A2 | 3 | 0.6050985 | 16.46557 | 132803.772 | 93.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2995034 | 8.14990 | 65733.402 | 98.73 | | ^3A2 | 2 | 0.3238847 | 8.81335 | 71084.474 | 98.44 | | ^3A2 | 3 | 0.6040697 | 16.43757 | 132577.977 | 97.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8364198721 2 ^1A1 -112.7381784938 3 ^1A1 -112.6814592741 1 ^3A1 -112.9024568239 2 ^3A1 -112.8732335843 3 ^3A1 -112.7262794228 1 ^1B1 -112.8827147329 2 ^1B1 -112.6868300263 3 ^1B1 -112.6446655544 1 ^3B1 -112.9565459923 2 ^3B1 -112.7523108241 3 ^3B1 -112.6591378983 1 ^1B2 -112.8827147329 2 ^1B2 -112.6868300263 3 ^1B2 -112.6446655544 1 ^3B2 -112.9565459923 2 ^3B2 -112.7523108241 3 ^3B2 -112.6591378983 1 ^1A2 -112.8477982187 2 ^1A2 -112.8364193056 3 ^1A2 -112.5676394778 1 ^3A2 -112.8732345716 2 ^3A2 -112.8488532938 3 ^3A2 -112.5686682764 Total SCF energy: -112.7625972615 Total RSTAR energy: -113.1727379930 Total CCSD energy: -113.1550056401 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3149234 | 8.56950 | 69117.707 | 93.54 | | ^1A1 | 2 | 0.4482242 | 12.19680 | 98373.847 | 92.73 | | ^1A1 | 3 | 0.4990929 | 13.58101 | 109538.233 | 93.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2528261 | 6.87975 | 55488.906 | 98.85 | | ^3A1 | 2 | 0.2838296 | 7.72340 | 62293.404 | 98.60 | | ^3A1 | 3 | 0.4505699 | 12.26063 | 98888.653 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2879899 | 7.83660 | 63206.476 | 94.66 | | ^1B1 | 2 | 0.4791795 | 13.03914 | 105167.753 | 83.49 | | ^1B1 | 3 | 0.5253193 | 14.29467 | 115294.261 | 94.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2119810 | 5.76830 | 46524.450 | 98.95 | | ^3B1 | 2 | 0.4209846 | 11.45558 | 92395.450 | 97.66 | | ^3B1 | 3 | 0.5097614 | 13.87131 | 111879.698 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2879899 | 7.83660 | 63206.476 | 94.66 | | ^1B2 | 2 | 0.4791795 | 13.03914 | 105167.753 | 83.49 | | ^1B2 | 3 | 0.5253193 | 14.29467 | 115294.261 | 94.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2119810 | 5.76830 | 46524.450 | 98.95 | | ^3B2 | 2 | 0.4209846 | 11.45558 | 92395.450 | 97.66 | | ^3B2 | 3 | 0.5097614 | 13.87131 | 111879.698 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3101355 | 8.43922 | 68066.871 | 94.10 | | ^1A2 | 2 | 0.3149228 | 8.56949 | 69117.566 | 91.66 | | ^1A2 | 3 | 0.6035618 | 16.42375 | 132466.499 | 92.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2838305 | 7.72342 | 62293.596 | 98.60 | | ^3A2 | 2 | 0.3038362 | 8.26780 | 66684.347 | 97.92 | | ^3A2 | 3 | 0.6016537 | 16.37183 | 132047.725 | 97.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8400821907 2 ^1A1 -112.7067814082 3 ^1A1 -112.6559127220 1 ^3A1 -112.9021795809 2 ^3A1 -112.8711760046 3 ^3A1 -112.7044357797 1 ^1B1 -112.8670157431 2 ^1B1 -112.6758260951 3 ^1B1 -112.6296863303 1 ^3B1 -112.9430246465 2 ^3B1 -112.7340209918 3 ^3B1 -112.6452442237 1 ^1B2 -112.8670157431 2 ^1B2 -112.6758260951 3 ^1B2 -112.6296863303 1 ^3B2 -112.9430246465 2 ^3B2 -112.7340209918 3 ^3B2 -112.6452442237 1 ^1A2 -112.8448701531 2 ^1A2 -112.8400828356 3 ^1A2 -112.5514438556 1 ^3A2 -112.8711751278 2 ^3A2 -112.8511693950 3 ^3A2 -112.5533519283 Total SCF energy: -112.7625972615 Total RSTAR energy: -113.1550056401 Total CC3 energy: -113.1798162953 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3162116 | 8.60456 | 69400.424 | 91.91 | | ^1A1 | 2 | 0.4404507 | 11.98527 | 96667.761 | 89.61 | | ^1A1 | 3 | 0.4878043 | 13.27383 | 107060.671 | 90.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2588892 | 7.04473 | 56819.616 | 98.52 | | ^3A1 | 2 | 0.2880007 | 7.83690 | 63208.855 | 98.15 | | ^3A1 | 3 | 0.4390123 | 11.94613 | 96352.060 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2848946 | 7.75238 | 62527.141 | 93.10 | | ^1B1 | 2 | 0.4600949 | 12.51982 | 100979.160 | 69.29 | | ^1B1 | 3 | 0.5243309 | 14.26777 | 115077.340 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2101071 | 5.71730 | 46113.169 | 98.62 | | ^3B1 | 2 | 0.4157446 | 11.31299 | 91245.385 | 95.27 | | ^3B1 | 3 | 0.5026268 | 13.67717 | 110313.836 | 54.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2848946 | 7.75238 | 62527.141 | 93.10 | | ^1B2 | 2 | 0.4600949 | 12.51982 | 100979.160 | 69.29 | | ^1B2 | 3 | 0.5243309 | 14.26777 | 115077.340 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2101071 | 5.71730 | 46113.169 | 98.62 | | ^3B2 | 2 | 0.4157446 | 11.31299 | 91245.385 | 95.27 | | ^3B2 | 3 | 0.5026268 | 13.67717 | 110313.836 | 54.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3116031 | 8.47915 | 68388.979 | 92.14 | | ^1A2 | 2 | 0.3162108 | 8.60453 | 69400.255 | 89.41 | | ^1A2 | 3 | 0.5781409 | 15.73202 | 126887.270 | 3.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2880065 | 7.83706 | 63210.121 | 98.15 | | ^3A2 | 2 | 0.3055063 | 8.31325 | 67050.889 | 97.28 | | ^3A2 | 3 | 0.5377987 | 14.63425 | 118033.178 | 2.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8636046950 2 ^1A1 -112.7393655625 3 ^1A1 -112.6920119827 1 ^3A1 -112.9209270713 2 ^3A1 -112.8918155569 3 ^3A1 -112.7408040056 1 ^1B1 -112.8949216748 2 ^1B1 -112.7197213842 3 ^1B1 -112.6554853493 1 ^3B1 -112.9697092348 2 ^3B1 -112.7640717274 3 ^3B1 -112.6771894695 1 ^1B2 -112.8949216748 2 ^1B2 -112.7197213842 3 ^1B2 -112.6554853493 1 ^3B2 -112.9697092348 2 ^3B2 -112.7640717274 3 ^3B2 -112.6771894695 1 ^1A2 -112.8682131745 2 ^1A2 -112.8636054628 3 ^1A2 -112.6016753465 1 ^3A2 -112.8918097887 2 ^3A2 -112.8743099649 3 ^3A2 -112.6420175588 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 48144.505 12121.484 Date and time (Linux) : Wed Jan 22 18:48:27 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 22 minutes 32 seconds Total wall time used in DALTON: 3 hours 22 minutes 4 seconds Date and time (Linux) : Wed Jan 22 18:48:27 2020 Host name : nazare040.cluster