************************************************************************ *************** 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) : Fri Jan 24 13:55:58 2020 Host name : nazare121 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.70000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.664883 0.000000 1.000000 0.000000 IC 22.664883 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22297.89 MHz ( 0.743777 cm-1) @ Nuclear repulsion energy : 14.411764705882 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.15 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.83 seconds Total CPU time used in HERMIT: 3.19 seconds Total wall time used in HERMIT: 1.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.668244 -1.118957 -0.549745 Huckel EHT eigenvalues for symmetry : 2 -0.561167 Huckel EHT eigenvalues for symmetry : 3 -0.561167 Huckel EHT eigenvalues for symmetry : 5 -15.668496 -0.889778 -0.382379 Huckel EHT eigenvalues for symmetry : 6 -0.456233 Huckel EHT eigenvalues for symmetry : 7 -0.456233 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 13:55:59 2020 Host name : nazare121 Title lines from ".mol" input file: N2/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 EHT " 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.398787716 1.41D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009260 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.481988437 2.45D-01 -8.32D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012149 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.485445802 6.08D-02 -3.46D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011331 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.485847960 1.15D-02 -4.02D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010982 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.485865678 1.77D-03 -1.77D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010934 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.485866060 3.05D-04 -3.83D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010922 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.485866068 6.48D-05 -7.68D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010926 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.485866069 9.18D-06 -5.55D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010925 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.485866069 9.76D-07 -1.10D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.485866068638 9.76D-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 : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.82223575 -1.14340816 -0.52770219 0.26278003 0.42669568 0.79791055 1.14874022 1.18972863 1.48006098 2.43949493 2.44688510 2.92508280 2.98622693 3.21016907 3.79620920 6.58096714 6.94622451 7.03399526 7.10807767 8.62337103 8.66640605 8.88478297 9.05419984 2 B3u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554 2.59667149 3.08896687 3.14739667 6.79302014 7.07680034 8.57997782 8.70371952 8.73351449 9.14000862 10.80289123 25.83939685 3 B2u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554 2.59667149 3.08896687 3.14739667 6.79302014 7.07680034 8.57997782 8.70371952 8.73351449 9.14000862 10.80289123 25.83939685 4 B1g 0.79791055 2.44688510 2.92508280 6.94622451 7.10807767 8.66640605 8.88478297 10.57073286 5 B1u -15.82182059 -0.95191840 0.09146874 0.34162968 0.55096479 0.99342971 1.22473749 1.38449360 2.16541759 2.90449475 3.03844120 3.09323941 3.15264084 3.79416892 4.65960180 6.71573360 7.11422094 7.33456487 7.76866019 8.71506496 8.91509130 9.16438466 6 B2g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161 3.11645537 3.20721278 3.67400665 7.15682753 7.63298768 8.60914839 8.75913180 9.44886034 9.52453645 12.17797590 25.96696891 7 B3g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161 3.11645537 3.20721278 3.67400665 7.15682753 7.63298768 8.60914839 8.75913180 9.44886034 9.52453645 12.17797590 25.96696891 8 Au 0.99342971 2.90449475 3.09323941 7.11422094 7.33456487 8.91509130 9.16438466 10.94108750 E(LUMO) : -0.06661948 au (symmetry 7) - E(HOMO) : -0.43796098 au (symmetry 2) ------------------------------------------ gap : 0.37134150 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.501 0.329 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.485866068638 @ Nuclear repulsion: 14.411764705882 @ Electronic energy: -122.897630774520 @ Final gradient norm: 0.000000975822 Date and time (Linux) : Fri Jan 24 13:56:00 2020 Host name : nazare121 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0050 0.0033 0.0911 -0.0226 -0.0000 -0.2426 2 N :s 0.0043 0.6649 0.1663 0.0828 -0.0667 -0.0000 -1.4584 3 N :s 0.0016 0.0061 0.0015 -0.7819 0.1659 0.0000 2.0659 4 N :s -0.0060 -0.0015 -0.0014 -0.2631 0.1166 0.0000 -1.7591 5 N :s -0.0026 -0.0426 0.0748 3.2463 -0.4172 0.0000 -3.8201 6 N :pz -0.0081 -0.0776 0.6517 -0.0807 -0.2472 -0.0000 -0.0826 7 N :pz 0.0045 0.0011 -0.0087 0.1256 0.9085 0.0000 -0.1099 8 N :pz 0.0050 -0.0042 -0.0021 -0.5672 -3.9334 -0.0000 0.5376 9 N :pz 0.0019 0.0079 -0.0042 0.2448 1.4722 -0.0000 0.0851 10 N :dxx -0.0007 0.0018 0.0007 -0.0290 0.0025 0.0821 0.0759 11 N :dyy -0.0007 0.0018 0.0007 -0.0290 0.0025 -0.0821 0.0759 12 N :dzz -0.0008 0.0023 -0.0014 -0.0331 0.0201 0.0000 0.0648 13 N :dxx 0.0021 -0.0054 0.0014 -0.0596 0.0278 -0.3703 0.1396 14 N :dyy 0.0021 -0.0054 0.0014 -0.0596 0.0278 0.3703 0.1396 15 N :dzz 0.0028 -0.0001 -0.0062 -0.0439 -0.0436 0.0000 0.1710 16 N :dxx 0.0005 -0.0012 -0.0012 -0.5757 0.1233 0.3733 1.3275 17 N :dyy 0.0005 -0.0012 -0.0012 -0.5757 0.1233 -0.3733 1.3275 18 N :dzz 0.0004 0.0068 -0.0170 -0.5860 0.1571 -0.0000 1.1693 19 N :fxxz -0.0002 -0.0000 0.0001 0.0035 0.0255 0.0003 -0.0036 20 N :fyyz -0.0002 -0.0000 0.0001 0.0035 0.0255 -0.0003 -0.0036 21 N :fzzz -0.0002 -0.0002 0.0002 0.0035 0.0244 -0.0000 -0.0023 22 N :fxxz -0.0002 0.0010 -0.0009 0.0594 0.4217 -0.0059 -0.0563 23 N :fyyz -0.0002 0.0010 -0.0009 0.0594 0.4217 0.0059 -0.0563 24 N :fzzz -0.0002 -0.0009 0.0012 0.0608 0.4215 0.0000 -0.0552 25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 0.0348 0.0239 26 N :g500 -0.0004 0.0010 0.0000 -0.0168 0.0005 0.0000 0.0479 27 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 0.0347 0.0417 28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 -0.0348 0.0239 29 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 -0.0347 0.0417 30 N :g500 -0.0003 0.0005 -0.0002 -0.0101 0.0086 0.0000 0.0203 Orbital 8 9 10 11 12 13 1 N :s 0.0075 0.0370 -0.0916 -0.0000 -0.0000 0.4064 2 N :s 0.1732 0.2553 -0.0625 -0.0000 -0.0000 0.9681 3 N :s -0.0697 -0.2892 1.3119 -0.0000 0.0000 -4.9577 4 N :s 0.6527 0.4439 -2.2946 0.0000 0.0000 7.6314 5 N :s -0.5274 0.1639 -0.4921 0.0000 0.0000 2.9446 6 N :pz 0.0013 -0.8268 -0.4614 0.0000 -0.0000 -0.2459 7 N :pz 0.9374 -2.4302 0.4982 -0.0000 0.0000 0.4138 8 N :pz -4.0541 9.7708 -1.9120 -0.0000 -0.0000 -1.9118 9 N :pz 0.9689 -0.9171 0.1689 0.0000 0.0000 0.1679 10 N :dxx 0.0350 0.0042 -0.0141 0.0037 0.1817 -0.1723 11 N :dyy 0.0350 0.0042 -0.0141 -0.0037 -0.1817 -0.1723 12 N :dzz -0.0690 -0.0474 0.1433 -0.0000 0.0000 -0.1383 13 N :dxx -0.1456 -0.0950 0.4648 -0.0068 -1.2770 -0.2671 14 N :dyy -0.1456 -0.0950 0.4648 0.0068 1.2770 -0.2671 15 N :dzz 0.2517 0.1776 -0.6352 0.0000 0.0000 -0.5443 16 N :dxx 0.3092 -0.1111 0.1529 0.0390 0.2938 -1.4008 17 N :dyy 0.3092 -0.1111 0.1529 -0.0390 -0.2938 -1.4008 18 N :dzz -0.4490 -0.2056 0.5627 -0.0000 0.0000 -1.3148 19 N :fxxz 0.0221 -0.0616 0.0270 -0.0384 -0.0014 0.0212 20 N :fyyz 0.0221 -0.0616 0.0270 0.0384 0.0014 0.0212 21 N :fzzz 0.0257 -0.0589 0.0151 0.0000 0.0000 0.0132 22 N :fxxz 0.4421 -1.0912 0.1888 0.3505 0.0191 0.2316 23 N :fyyz 0.4421 -1.0912 0.1888 -0.3505 -0.0191 0.2316 24 N :fzzz 0.4147 -1.1262 0.4104 -0.0000 0.0000 0.3258 25 N :g500 0.0126 0.0030 -0.0106 0.0018 0.0875 -0.0569 26 N :g500 0.0252 0.0059 -0.0213 0.0000 0.0000 -0.1138 27 N :g500 -0.0139 -0.0116 0.0434 -0.0032 0.0862 -0.0961 28 N :g500 0.0126 0.0030 -0.0106 -0.0018 -0.0875 -0.0569 29 N :g500 -0.0139 -0.0116 0.0434 0.0032 -0.0862 -0.0961 30 N :g500 -0.0243 -0.0218 0.0594 -0.0000 0.0000 -0.0434 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 0.0000 0.3953 2 N :px 0.0068 0.8203 -0.0000 -2.3175 0.4158 -0.0000 -1.1818 3 N :px -0.0690 -3.5769 -0.0049 9.5268 -1.7625 0.0000 5.1286 4 N :px 0.0677 1.2217 0.0078 -0.8205 0.2167 -0.0000 -0.4589 5 N :dxz -0.0031 0.0152 -0.1388 0.0175 0.1852 -0.0000 0.2801 6 N :dxz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416 7 N :dxz -0.0249 0.0519 -0.6701 0.1167 0.3023 0.0000 0.5013 8 N :fxxx 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432 9 N :fxyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432 10 N :fxzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361 11 N :fxxx 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939 12 N :fxyy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939 13 N :fxzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 -0.0000 -0.8396 14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383 15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383 16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 -0.0000 0.1324 Orbital 8 9 10 11 1 N :px 0.6044 -0.2713 -0.0000 -4.1914 2 N :px -1.7437 0.2175 0.0000 0.6089 3 N :px 7.7339 -0.3506 0.0000 5.3722 4 N :px -0.6929 0.0943 0.0000 0.8410 5 N :dxz -0.1640 -0.3694 0.0000 0.0025 6 N :dxz 1.1623 1.4882 -0.0000 -0.0460 7 N :dxz -0.2456 -0.0943 0.0000 0.0049 8 N :fxxx -0.0646 0.0066 -0.0019 0.1287 9 N :fxyy -0.0646 0.0066 0.0057 0.1287 10 N :fxzz -0.0767 0.0100 -0.0000 0.1557 11 N :fxxx -1.1568 0.0525 -0.0016 -0.5226 12 N :fxyy -1.1568 0.0525 0.0047 -0.5226 13 N :fxzz -0.9931 0.1044 -0.0000 -0.5256 14 N :g500 -0.0818 -0.3159 -0.1440 0.0175 15 N :g500 -0.0818 -0.3159 0.4321 0.0175 16 N :g500 -0.0711 0.0490 0.0000 -0.0094 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 -0.0000 0.3953 2 N :py 0.0068 0.8203 -0.0000 -2.3175 0.4158 0.0000 -1.1818 3 N :py -0.0690 -3.5769 -0.0049 9.5268 -1.7625 -0.0000 5.1286 4 N :py 0.0677 1.2217 0.0078 -0.8205 0.2167 0.0000 -0.4589 5 N :dyz -0.0031 0.0152 -0.1388 0.0175 0.1852 0.0000 0.2801 6 N :dyz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416 7 N :dyz -0.0249 0.0519 -0.6701 0.1167 0.3023 -0.0000 0.5013 8 N :fxxy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432 9 N :fyyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432 10 N :fyzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361 11 N :fxxy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939 12 N :fyyy 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939 13 N :fyzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 0.0000 -0.8396 14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383 15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383 16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 0.0000 0.1324 Orbital 8 9 10 11 1 N :py 0.6044 -0.2713 -0.0000 -4.1914 2 N :py -1.7437 0.2175 -0.0000 0.6089 3 N :py 7.7339 -0.3506 0.0000 5.3722 4 N :py -0.6929 0.0943 0.0000 0.8410 5 N :dyz -0.1640 -0.3694 0.0000 0.0025 6 N :dyz 1.1623 1.4882 -0.0000 -0.0460 7 N :dyz -0.2456 -0.0943 0.0000 0.0049 8 N :fxxy -0.0646 0.0066 0.0057 0.1287 9 N :fyyy -0.0646 0.0066 -0.0019 0.1287 10 N :fyzz -0.0767 0.0100 -0.0000 0.1557 11 N :fxxy -1.1568 0.0525 0.0047 -0.5226 12 N :fyyy -1.1568 0.0525 -0.0016 -0.5226 13 N :fyzz -0.9931 0.1044 -0.0000 -0.5256 14 N :g500 -0.0818 -0.3159 0.4321 0.0175 15 N :g500 -0.0818 -0.3159 -0.1440 0.0175 16 N :g500 -0.0711 0.0490 0.0000 -0.0094 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1643 0.0075 -0.3635 -0.1270 0.0000 0.0397 2.4097 2 N :dxy -0.7405 -0.0136 2.5540 0.5872 -0.0000 -0.1802 -8.7490 3 N :dxy 0.7466 0.0779 -0.5876 -0.0543 0.0000 -0.0147 0.7052 4 N :fxyz 0.0006 -0.0769 0.0027 0.0365 -0.0000 0.8210 -0.0091 5 N :fxyz -0.0117 0.7010 -0.0383 0.0300 0.0000 -0.3404 0.0153 6 N :g500 0.0695 0.0037 -0.1749 -0.1379 0.2041 0.0257 0.8729 7 N :g500 0.0695 0.0037 -0.1749 -0.1379 -0.2041 0.0257 0.8729 8 N :g500 0.0693 -0.0064 -0.1724 0.3949 0.0000 -0.0119 0.8925 Orbital 8 1 N :dxy -2.4095 2 N :dxy 14.3755 3 N :dxy -0.7850 6 N :g500 -1.5867 7 N :g500 -1.5867 8 N :g500 -1.6059 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0028 0.0073 0.0676 0.0708 0.0000 0.1861 2 N :s 0.0038 0.7197 -0.2521 0.1533 0.1024 0.0000 1.1020 3 N :s 0.0016 0.0165 -0.0708 -0.5799 -0.8111 -0.0000 -1.6759 4 N :s -0.0055 0.0039 0.0381 -0.1625 -1.5409 0.0000 1.3102 5 N :s -0.0028 -0.0314 -0.2670 2.1049 8.7988 -0.0000 2.9894 6 N :pz -0.0079 0.1411 0.6834 -0.4174 0.1958 -0.0000 0.5501 7 N :pz 0.0049 -0.0034 0.0931 0.3609 -0.5783 0.0000 0.6837 8 N :pz 0.0030 -0.0052 -0.4446 -1.6675 2.5798 -0.0000 -2.9790 9 N :pz 0.0019 -0.0113 0.5901 1.0988 -3.5315 0.0000 0.6293 10 N :dxx -0.0006 0.0023 -0.0029 -0.0180 -0.0327 -0.0800 -0.0447 11 N :dyy -0.0006 0.0023 -0.0029 -0.0180 -0.0327 0.0800 -0.0447 12 N :dzz -0.0008 0.0020 -0.0041 -0.0294 -0.0142 -0.0000 -0.0754 13 N :dxx 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 0.3544 -0.1762 14 N :dyy 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 -0.3544 -0.1762 15 N :dzz 0.0028 -0.0055 0.0125 -0.0017 -0.1426 0.0000 -0.0240 16 N :dxx 0.0005 0.0041 -0.0327 -0.3967 -0.9035 -0.4304 -0.9614 17 N :dyy 0.0005 0.0041 -0.0327 -0.3967 -0.9035 0.4304 -0.9614 18 N :dzz 0.0008 0.0012 -0.0468 -0.5749 -0.6672 0.0000 -1.5094 19 N :fxxz -0.0002 0.0000 0.0036 0.0130 -0.0165 0.0012 0.0252 20 N :fyyz -0.0002 0.0000 0.0036 0.0130 -0.0165 -0.0012 0.0252 21 N :fzzz -0.0002 0.0001 0.0022 0.0097 -0.0119 0.0000 0.0171 22 N :fxxz 0.0000 0.0000 0.0476 0.1719 -0.2556 -0.0090 0.3353 23 N :fyyz 0.0000 0.0000 0.0476 0.1719 -0.2556 0.0090 0.3353 24 N :fzzz -0.0001 0.0003 0.0500 0.1943 -0.2851 0.0000 0.3832 25 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 -0.0329 -0.0138 26 N :g500 -0.0004 0.0010 -0.0010 -0.0099 -0.0220 -0.0000 -0.0276 27 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 -0.0328 -0.0352 28 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 0.0329 -0.0138 29 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 0.0328 -0.0352 30 N :g500 -0.0003 0.0005 -0.0016 -0.0096 -0.0021 -0.0000 -0.0248 Orbital 8 9 10 11 12 1 N :s 0.1446 0.0467 -0.0000 0.3184 -0.0000 2 N :s 0.8653 0.2819 -0.0000 0.7024 -0.0000 3 N :s -1.5113 -1.0932 0.0000 -4.2489 -0.0000 4 N :s -0.3756 0.9785 -0.0000 6.2917 0.0000 5 N :s 9.1835 0.6329 0.0000 2.8989 -0.0000 6 N :pz -0.3782 -0.2958 -0.0000 -0.3818 0.0000 7 N :pz -0.7165 -3.9556 0.0000 0.7161 -0.0000 8 N :pz 3.1599 16.0064 -0.0000 -3.4665 0.0000 9 N :pz -3.1159 -0.0776 -0.0000 0.4440 0.0000 10 N :dxx -0.0711 0.0018 0.1085 -0.1168 0.1231 11 N :dyy -0.0711 0.0018 -0.1085 -0.1168 -0.1231 12 N :dzz -0.0013 -0.0588 0.0000 -0.1510 0.0000 13 N :dxx -0.0074 -0.1715 -0.7860 -0.4323 -0.9128 14 N :dyy -0.0074 -0.1715 0.7860 -0.4323 0.9128 15 N :dzz -0.3056 0.0581 -0.0000 -0.0948 -0.0000 16 N :dxx -1.5732 -0.3765 0.1760 -1.1771 0.3130 17 N :dyy -1.5732 -0.3765 -0.1760 -1.1771 -0.3130 18 N :dzz -0.4172 -1.9455 0.0000 -1.5067 -0.0000 19 N :fxxz -0.0238 -0.0843 -0.0261 0.0413 0.0232 20 N :fyyz -0.0238 -0.0843 0.0261 0.0413 -0.0232 21 N :fzzz -0.0135 -0.0691 0.0000 0.0342 -0.0000 22 N :fxxz -0.3316 -1.5978 0.2946 0.5410 -0.2739 23 N :fyyz -0.3316 -1.5978 -0.2946 0.5410 0.2739 24 N :fzzz -0.3885 -1.7339 0.0000 0.6016 -0.0000 25 N :g500 -0.0231 -0.0020 0.0513 -0.0365 0.0586 26 N :g500 -0.0462 -0.0040 0.0000 -0.0730 0.0000 27 N :g500 -0.0310 -0.0255 0.0571 -0.0863 0.0532 28 N :g500 -0.0231 -0.0020 -0.0513 -0.0365 -0.0586 29 N :g500 -0.0310 -0.0255 -0.0571 -0.0863 -0.0532 30 N :g500 0.0002 -0.0170 0.0000 -0.0528 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6783 -0.3923 -0.2549 -0.7084 -0.0000 0.0482 -0.7560 2 N :px 0.0433 0.9133 -0.7439 -2.5509 0.0000 0.1843 2.4935 3 N :px -0.2208 -3.9466 3.1206 10.3773 -0.0000 -0.8310 -10.7508 4 N :px 0.1973 1.7968 -0.9393 -1.0301 0.0000 0.3570 1.1267 5 N :dxz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026 6 N :dxz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198 7 N :dxz 0.0117 -0.0162 1.1308 -0.4481 0.0000 -0.8004 0.0903 8 N :fxxx 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858 9 N :fxyy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858 10 N :fxzz 0.0012 0.0229 -0.0168 -0.0573 0.0000 0.0106 0.0863 11 N :fxxx 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063 12 N :fxyy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063 13 N :fxzz 0.0220 0.4203 -0.3318 -1.1629 0.0000 -0.0031 1.4744 14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009 15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009 16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040 Orbital 8 9 10 1 N :px 0.0630 -0.0000 0.6200 2 N :px 0.6931 -0.0000 -0.1257 3 N :px -2.6625 0.0000 -0.7970 4 N :px -0.1178 -0.0000 -0.2125 5 N :dxz 0.0908 0.0000 0.4527 6 N :dxz -0.6833 -0.0000 -1.9836 7 N :dxz 1.0106 0.0000 0.3483 8 N :fxxx 0.0014 0.0042 0.0291 9 N :fxyy 0.0014 -0.0126 0.0291 10 N :fxzz 0.0569 -0.0000 -0.1593 11 N :fxxx 0.4488 0.0003 0.0746 12 N :fxyy 0.4488 -0.0008 0.0746 13 N :fxzz -0.3482 -0.0000 0.0213 14 N :g500 0.0433 -0.1446 0.0482 15 N :g500 0.0433 0.4337 0.0482 16 N :g500 0.0198 0.0000 0.4098 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6783 -0.3923 -0.2549 -0.7084 0.0000 0.0482 -0.7560 2 N :py 0.0433 0.9133 -0.7439 -2.5509 -0.0000 0.1843 2.4935 3 N :py -0.2208 -3.9466 3.1206 10.3773 0.0000 -0.8310 -10.7508 4 N :py 0.1973 1.7968 -0.9393 -1.0301 -0.0000 0.3570 1.1267 5 N :dyz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026 6 N :dyz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198 7 N :dyz 0.0117 -0.0162 1.1308 -0.4481 -0.0000 -0.8004 0.0903 8 N :fxxy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858 9 N :fyyy 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858 10 N :fyzz 0.0012 0.0229 -0.0168 -0.0573 -0.0000 0.0106 0.0863 11 N :fxxy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063 12 N :fyyy 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063 13 N :fyzz 0.0220 0.4203 -0.3318 -1.1629 -0.0000 -0.0031 1.4744 14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009 15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009 16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040 Orbital 8 9 10 1 N :py 0.0630 -0.0000 0.6200 2 N :py 0.6931 -0.0000 -0.1257 3 N :py -2.6625 0.0000 -0.7970 4 N :py -0.1178 -0.0000 -0.2125 5 N :dyz 0.0908 0.0000 0.4527 6 N :dyz -0.6833 -0.0000 -1.9836 7 N :dyz 1.0106 0.0000 0.3483 8 N :fxxy 0.0014 -0.0126 0.0291 9 N :fyyy 0.0014 0.0042 0.0291 10 N :fyzz 0.0569 -0.0000 -0.1593 11 N :fxxy 0.4488 -0.0008 0.0746 12 N :fyyy 0.4488 0.0003 0.0746 13 N :fyzz -0.3482 -0.0000 0.0213 14 N :g500 0.0433 0.4337 0.0482 15 N :g500 0.0433 -0.1446 0.0482 16 N :g500 0.0198 0.0000 0.4098 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1600 0.2171 -0.2462 0.0000 0.0703 0.7670 1.8890 2 N :dxy -0.7089 -1.5720 1.8257 -0.0000 -0.3625 -2.6103 -6.0058 3 N :dxy 0.8607 0.3519 -0.6261 0.0000 0.0653 0.1953 0.6614 4 N :fxyz -0.0024 -0.0522 -0.0464 0.0000 -0.0975 -0.7877 0.3011 5 N :fxyz 0.0180 0.5892 0.5478 -0.0000 -0.0215 0.4168 -0.1906 6 N :g500 0.0658 0.1026 -0.1172 0.2042 -0.0405 0.2694 0.5677 7 N :g500 0.0658 0.1026 -0.1172 -0.2042 -0.0405 0.2694 0.5677 8 N :g500 0.0657 0.1142 -0.1064 0.0000 0.5008 0.1884 0.5948 Orbital 8 1 N :dxy -2.9319 2 N :dxy 16.3713 3 N :dxy -1.0681 4 N :fxyz -0.0346 5 N :fxyz 0.0434 6 N :g500 -1.7861 7 N :g500 -1.7861 8 N :g500 -1.7753 Total CPU time used in SIRIUS : 0.52 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Fri Jan 24 13:56:00 2020 Host name : nazare121 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3049276158412653 Iter. 1: Coupled cluster CC2 energy : -109.2983217860026173 Iter. 2: Coupled cluster CC2 energy : -109.3631013640640077 Iter. 3: Coupled cluster CC2 energy : -109.3897505615606320 Iter. 4: Coupled cluster CC2 energy : -109.3912054292503910 Iter. 5: Coupled cluster CC2 energy : -109.3916742973176781 Iter. 6: Coupled cluster CC2 energy : -109.3915897007498046 Iter. 7: Coupled cluster CC2 energy : -109.3916086440093522 Iter. 8: Coupled cluster CC2 energy : -109.3916219993500363 Iter. 9: Coupled cluster CC2 energy : -109.3916179576473553 Iter. 10: Coupled cluster CC2 energy : -109.3916190121840515 Iter. 11: Coupled cluster CC2 energy : -109.3916184215703282 Iter. 12: Coupled cluster CC2 energy : -109.3916184767107040 Iter. 13: Coupled cluster CC2 energy : -109.3916184704246319 CC2 energy converged to within 0.10D-07 is -109.391618470425 Final 2-norm of the CC vector function: 2.19332734D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4858660686 Total MP2 energy: -109.3049276158 Total CC2 energy: -109.3916184704 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5414751461 14.7342882397 2 0.5503877048 14.9768113005 3 0.5881435272 16.0041994897 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.850143324359067 @@ 1 2 -108.841230765595597 @@ 1 3 -108.803474943208840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5686 % Double Excitation Contribution : 20.4314 % ||T1||/||T2|| : 1.9734 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 | 55 | | 0.620160 | | 5 5 | 1 2 | 140 | | -0.570186 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | -0.100366 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.098984 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.185060 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.098984 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.185060 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.143166 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091003 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.178402 Printed all double excitations greater than 0.090402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4649 % Double Excitation Contribution : 13.5351 % ||T1||/||T2|| : 2.5275 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 | 55 | | -0.724137 | | 5 5 | 1 2 | 140 | | -0.541150 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | -0.084400 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | 0.104500 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.095970 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.107666 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.090621 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.095969 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.107666 | | 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.090622 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | -0.081033 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | -0.081032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.185973 Printed all double excitations greater than 0.073580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2586 % Double Excitation Contribution : 42.7414 % ||T1||/||T2|| : 1.1574 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 | 55 | | 0.254801 | | 2 2 | 1 1 | 82 | | 0.438874 | | 3 3 | 1 1 | 97 | | 0.438870 | | 5 5 | 1 2 | 140 | | -0.246425 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.269314 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.459551 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.269312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.151339 Printed all double excitations greater than 0.130754 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5004630971 13.6182936186 2 0.5405065569 14.7079315870 3 0.6101229511 16.6022900370 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.891155373304386 @@ 1 2 -108.851111913553197 @@ 1 3 -108.781495519349079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6849 % Double Excitation Contribution (+/-): 2.0830 % / 4.2321 % ||T1||/||T2|| : 3.8516 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 | 55 | | -0.394753 | | 5 5 | 1 2 | 140 | | 0.860660 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.072144 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.073755 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.095659 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.072144 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.073755 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.095659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193582 Printed all double excitations greater than 0.050260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0069 % Double Excitation Contribution (+/-): 1.6213 % / 2.3718 % ||T1||/||T2|| : 4.9034 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 | 55 | | 0.878010 | | 5 5 | 1 2 | 140 | | 0.329766 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.041200 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.041200 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.048733 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.048431 | | 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.048733 | | 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.048431 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.045650 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.054169 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.054169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0900 % Double Excitation Contribution (+/-): 12.2162 % / 1.6939 % ||T1||/||T2|| : 2.4878 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 | 82 | | -0.617250 | | 3 3 | 1 1 | 97 | | -0.617250 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.328776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.185569 Printed all double excitations greater than 0.074592 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4441301998 12.0853975055 2 0.5893112173 16.0359739539 3 0.6342725519 17.2594341027 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.947488270642651 @@ 2 2 -108.802307253099826 @@ 2 3 -108.757345918556155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1108 % Double Excitation Contribution : 29.8892 % ||T1||/||T2|| : 1.5316 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 | 31 | | -0.211913 | | 6 5 | 1 2 | 97 | | -0.787767 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.151187 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.199134 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.300191 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.251022 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.151513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.167464 Printed all double excitations greater than 0.109342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1750 % Double Excitation Contribution : 6.8250 % ||T1||/||T2|| : 3.6949 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 | 46 | | 0.960548 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069603 | | 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.072709 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.114007 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.106987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193054 Printed all double excitations greater than 0.052249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8820 % Double Excitation Contribution : 12.1180 % ||T1||/||T2|| : 2.6930 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 | 31 | | -0.841730 | | 6 5 | 1 2 | 97 | | 0.367036 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.098773 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.102848 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.114521 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.100991 | | 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.070806 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.077597 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.112252 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.079392 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.075256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.187491 Printed all double excitations greater than 0.069622 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4071873236 11.0801307079 2 0.5739114296 15.6169244120 3 0.6186664795 16.8347712703 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.984431146824107 @@ 2 2 -108.817707040874367 @@ 2 3 -108.772951990967599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4608 % Double Excitation Contribution (+/-): 1.8973 % / 5.6419 % ||T1||/||T2|| : 3.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.939692 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | 0.060011 | | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.073181 | | 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | 0.059203 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.099900 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.095699 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.118884 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | -0.057483 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | 0.084481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.054915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7599 % Double Excitation Contribution (+/-): 0.7229 % / 1.5173 % ||T1||/||T2|| : 6.6061 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 | 46 | | 0.964267 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.033189 | | 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.033972 | | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.047059 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.046926 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.050469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8388 % Double Excitation Contribution (+/-): 1.6598 % / 4.5014 % ||T1||/||T2|| : 3.9026 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 | 31 | | -0.882799 | | 6 5 | 1 2 | 97 | | 0.279461 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.125759 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.086766 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.086584 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.055906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049643 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4441302218 12.0853981033 2 0.5893112538 16.0359749475 3 0.6342723046 17.2594273741 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.947488248673480 @@ 3 2 -108.802307216583657 @@ 3 3 -108.757346165827713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1103 % Double Excitation Contribution : 29.8897 % ||T1||/||T2|| : 1.5315 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 | 31 | | -0.211907 | | 7 5 | 1 2 | 97 | | -0.787765 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.151189 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.251022 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.151512 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.300199 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.199133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.167464 Printed all double excitations greater than 0.109343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1751 % Double Excitation Contribution : 6.8249 % ||T1||/||T2|| : 3.6949 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 | 54 | | 0.960548 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069604 | | 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.072710 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.106986 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.114006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193054 Printed all double excitations greater than 0.052249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8814 % Double Excitation Contribution : 12.1186 % ||T1||/||T2|| : 2.6929 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 | 31 | | 0.841730 | | 7 5 | 1 2 | 97 | | -0.367028 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.112251 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.100994 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.077599 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.114530 | | 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | -0.070807 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.102850 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.098775 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.075258 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.079393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.187490 Printed all double excitations greater than 0.069624 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4071855519 11.0800824965 2 0.5739113637 15.6169226203 3 0.6186668804 16.8347821807 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.984432918559747 @@ 3 2 -108.817707106716682 @@ 3 3 -108.772951590019190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4608 % Double Excitation Contribution (+/-): 1.8973 % / 5.6418 % ||T1||/||T2|| : 3.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.939693 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.060014 | | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.073176 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.118885 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.084483 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.099891 | | 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.059207 | | 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.057485 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.095698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.054915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7599 % Double Excitation Contribution (+/-): 0.7228 % / 1.5173 % ||T1||/||T2|| : 6.6061 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 | 54 | | 0.964266 | +-----------------------------------------------------------------------------+ | 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.033189 | | 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.033972 | | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.050469 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.047059 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.046925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8391 % Double Excitation Contribution (+/-): 1.6598 % / 4.5011 % ||T1||/||T2|| : 3.9027 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 | 31 | | -0.882805 | | 7 5 | 1 2 | 97 | | 0.279465 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.055906 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.086586 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.125739 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.086764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049642 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6073634244 16.5271994958 2 0.6160612932 16.7638805451 3 0.7419813634 20.1903399559 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.784255046045942 @@ 4 2 -108.775557177264787 @@ 4 3 -108.649637107033143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5773 % Double Excitation Contribution : 49.4227 % ||T1||/||T2|| : 1.0116 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 | 40 | | -0.486878 | | 3 2 | 1 1 | 25 | | -0.486878 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.352857 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.304990 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.352857 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.304989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.142236 Printed all double excitations greater than 0.140602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3234 % Double Excitation Contribution : 48.6766 % ||T1||/||T2|| : 1.0268 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 | 40 | | -0.490678 | | 3 2 | 1 1 | 25 | | 0.490664 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.327582 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.327582 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.327594 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.327593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.143281 Printed all double excitations greater than 0.139537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011284 | | 3 2 | 5 1 | 29 | | -0.011282 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499920 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499939 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499926 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499937 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003302 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6147285882 16.7276157988 2 0.6150870405 16.7373697808 3 0.7425115136 20.2047660781 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.776889882207158 @@ 4 2 -108.776531429955185 @@ 4 3 -108.649106956780216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5496 % Double Excitation Contribution (+/-): 1.0025 % / 16.4479 % ||T1||/||T2|| : 2.1750 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 | 40 | | 0.623037 | | 3 2 | 1 1 | 25 | | 0.622875 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.204813 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.172012 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.204875 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.172057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.181714 Printed all double excitations greater than 0.083547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8906 % Double Excitation Contribution (+/-): 0.9933 % / 19.1161 % ||T1||/||T2|| : 1.9932 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 | 40 | | -0.612460 | | 3 2 | 1 1 | 25 | | 0.612020 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.234864 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.170502 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.235008 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.170623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.178763 Printed all double excitations greater than 0.089687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0369 % Double Excitation Contribution (+/-): 0.0001 % / 99.9629 % ||T1||/||T2|| : 0.0192 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 | 40 | | 0.004539 | | 2 3 | 2 1 | 41 | | -0.005711 | | 2 3 | 5 1 | 44 | | 0.010345 | | 3 2 | 1 1 | 25 | | 0.004541 | | 3 2 | 2 1 | 26 | | -0.005720 | | 3 2 | 5 1 | 29 | | 0.010345 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.456102 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.540457 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.455852 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.540095 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003844 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172913099 8.6339357399 2 0.3490477572 9.4980726286 3 0.4088467536 11.1252860959 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.074327160533656 @@ 5 2 -109.042570713232180 @@ 5 3 -108.982771716798467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1871 % Double Excitation Contribution : 3.8129 % ||T1||/||T2|| : 5.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.689583 | | 7 3 | 1 1 | 101 | | -0.689583 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.046048 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.046048 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052377 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.052377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6216 % Double Excitation Contribution : 5.3784 % ||T1||/||T2|| : 4.1944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.715522 | | 6 2 | 1 1 | 85 | | -0.450069 | | 7 3 | 1 1 | 101 | | -0.450069 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.078283 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.080080 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.080080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5506 % Double Excitation Contribution : 7.4494 % ||T1||/||T2|| : 3.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.198568 | | 5 1 | 1 3 | 57 | | 0.931231 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.116211 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.114512 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.114512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054587 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862648107 5.0685233294 2 0.2388868695 6.5004423884 3 0.3168167743 8.6210229693 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.205353659699981 @@ 5 2 -109.152731600935113 @@ 5 3 -109.074801696138024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1329 % Double Excitation Contribution (+/-): 0.3064 % / 0.5606 % ||T1||/||T2|| : 10.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.682891 | | 7 3 | 1 1 | 101 | | 0.682891 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.018910 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.018910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.2345 % / 0.6770 % ||T1||/||T2|| : 10.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.696404 | | 7 3 | 1 1 | 101 | | -0.696404 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.020079 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.020079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4081 % Double Excitation Contribution (+/-): 0.5177 % / 1.0742 % ||T1||/||T2|| : 7.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.948958 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043165 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043165 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035683 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025234 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697303540 7.3397362969 2 0.4026606289 10.9569530797 3 0.6073177660 16.5259570691 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.121888116383346 @@ 6 2 -108.988957841508338 @@ 6 3 -108.784300704389537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8972 % Double Excitation Contribution : 7.1028 % ||T1||/||T2|| : 3.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.946171 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.092618 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.109557 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.131562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192766 Printed all double excitations greater than 0.053302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5265 % Double Excitation Contribution : 3.4735 % ||T1||/||T2|| : 5.2716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.965053 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.037929 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.042790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0106 % Double Excitation Contribution : 21.9894 % ||T1||/||T2|| : 1.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | -0.204160 | | 6 1 | 1 2 | 17 | | -0.779476 | | 6 1 | 1 3 | 33 | | 0.292790 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.128732 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.216713 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.300688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.176647 Printed all double excitations greater than 0.093786 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2359407991 6.4202757355 2 0.3615072501 9.8371126775 3 0.6022469176 16.3879722635 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.155677671312304 @@ 6 2 -109.030111220311383 @@ 6 3 -108.789371552844429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0380 % Double Excitation Contribution (+/-): 0.6042 % / 1.3578 % ||T1||/||T2|| : 7.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.967587 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.035434 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.034771 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052681 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029942 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041019 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9836 % Double Excitation Contribution (+/-): 0.2491 % / 0.7673 % ||T1||/||T2|| : 9.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.967999 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004603 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017892 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004487 | | 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.009496 | | 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.011278 | | 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.015974 | | 5 2 1 1 | 6 8 2 3 | 34 38 | (-) 6324 | 0.008533 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.009276 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.013749 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.004914 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.008043 | | 1 2 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | 0.004474 | | 1 2 5 1 | 7 4 1 2 | 123 19 | (-) 3183 | -0.004039 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007967 | | 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005467 | | 1 2 5 1 | 12 4 1 2 | 128 19 | (-) 3188 | -0.004403 | | 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004565 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007967 | | 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004565 | | 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.006383 | | 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.004701 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.008788 | | 1 2 5 1 | 3 8 2 3 | 146 38 | (-) 6436 | -0.004794 | | 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004541 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.005126 | | 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004784 | | 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005831 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007354 | | 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004439 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.010297 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.010469 | | 5 1 1 2 | 1 22 2 1 | 29 67 | (+) 11249 | -0.004533 | | 5 1 1 2 | 1 22 2 1 | 29 67 | (-) 11249 | -0.005065 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.011766 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.013479 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.017011 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.017615 | | 5 1 1 2 | 4 22 2 1 | 32 67 | (+) 11252 | 0.009240 | | 5 1 1 2 | 4 22 2 1 | 32 67 | (-) 11252 | 0.011352 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.013822 | | 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.004463 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006448 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007805 | | 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.009814 | | 7 1 3 2 | 7 11 1 1 | 107 56 | (-) 9457 | -0.004695 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.012457 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.017076 | | 7 1 3 2 | 10 11 1 1 | 110 56 | (-) 9460 | 0.009510 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.018268 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004522 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004638 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004856 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004892 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005825 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.006419 | | 5 6 1 5 | 27 1 3 2 | 83 97 | (-) 16403 | -0.004057 | | 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004219 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004597 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004500 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010209 | | 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004367 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.004874 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007479 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006127 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005193 | | 6 1 1 1 | 4 19 3 3 | 36 73 | (+) 27284 | 0.004284 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.004303 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004312 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004190 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.015680 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004450 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.004077 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004877 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.006393 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004530 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004218 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.005003 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.004516 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.006032 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.007606 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004447 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007631 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005196 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.011498 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.012348 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004567 | | 2 1 5 1 | 13 17 1 3 | 97 71 | (+) 27117 | -0.008968 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | -0.005888 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006578 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005888 | | 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.005134 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.006714 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004877 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | 0.004925 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005455 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004687 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.008622 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004542 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004567 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007645 | | 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004969 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.009102 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.004176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.004033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6405 % Double Excitation Contribution (+/-): 1.0856 % / 4.2739 % ||T1||/||T2|| : 4.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.911518 | | 6 1 | 1 3 | 33 | | 0.242033 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.078852 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.122563 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.074622 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.072033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046301 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697303540 7.3397362969 2 0.4026606289 10.9569530797 3 0.6073177660 16.5259570691 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.121888116383346 @@ 7 2 -108.988957841508338 @@ 7 3 -108.784300704389523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8972 % Double Excitation Contribution : 7.1028 % ||T1||/||T2|| : 3.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.946171 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.092618 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.131562 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.109557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192766 Printed all double excitations greater than 0.053302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5265 % Double Excitation Contribution : 3.4735 % ||T1||/||T2|| : 5.2716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.965053 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.037929 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.042790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0106 % Double Excitation Contribution : 21.9894 % ||T1||/||T2|| : 1.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | -0.204160 | | 7 1 | 1 2 | 17 | | -0.779476 | | 7 1 | 1 3 | 33 | | 0.292790 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.128732 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.300688 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.216713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.176647 Printed all double excitations greater than 0.093786 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2359407991 6.4202757355 2 0.3615072501 9.8371126775 3 0.6022469176 16.3879722635 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.155677671312304 @@ 7 2 -109.030111220311369 @@ 7 3 -108.789371552844429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0380 % Double Excitation Contribution (+/-): 0.6042 % / 1.3578 % ||T1||/||T2|| : 7.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.967587 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.035434 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.034771 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029942 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041019 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041260 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9836 % Double Excitation Contribution (+/-): 0.2491 % / 0.7673 % ||T1||/||T2|| : 9.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.967999 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004603 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017892 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004487 | | 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.009496 | | 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.011278 | | 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.015974 | | 5 3 1 1 | 14 8 2 3 | 42 38 | (-) 6332 | 0.008533 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.009276 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.013749 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.004914 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.008043 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007967 | | 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004565 | | 1 3 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004474 | | 1 3 5 1 | 15 4 1 2 | 131 19 | (-) 3191 | -0.004039 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007967 | | 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005467 | | 1 3 5 1 | 20 4 1 2 | 136 19 | (-) 3196 | -0.004403 | | 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.004565 | | 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.006383 | | 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.004701 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.008788 | | 1 3 5 1 | 11 8 2 3 | 154 38 | (-) 6444 | -0.004794 | | 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004541 | | 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004892 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.006419 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006448 | | 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.009814 | | 5 1 1 3 | 9 14 2 1 | 37 67 | (-) 11257 | -0.004695 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.012457 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.017076 | | 5 1 1 3 | 12 14 2 1 | 40 67 | (-) 11260 | 0.009510 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.018268 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004522 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007805 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004638 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.010469 | | 7 1 3 3 | 15 3 1 1 | 115 56 | (-) 9465 | -0.005065 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.013479 | | 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.004463 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.017615 | | 1 1 5 3 | 2 3 1 1 | 118 56 | (-) 9468 | 0.011352 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.009102 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.013822 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.005126 | | 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004784 | | 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005831 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007354 | | 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004439 | | 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004219 | | 6 7 2 5 | 7 1 1 2 | 91 97 | (-) 16411 | -0.004057 | | 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.005134 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004877 | | 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | 0.004925 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004597 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004500 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010209 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.015680 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005888 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004450 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.004077 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004877 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.006393 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004530 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004218 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.005003 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.004516 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006127 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005193 | | 7 2 1 2 | 4 4 1 1 | 4 85 | (+) 36600 | 0.004284 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.006714 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.007606 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004447 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.006032 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007631 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005196 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.011498 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.012348 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004567 | | 5 2 3 2 | 9 2 1 1 | 65 83 | (+) 36433 | -0.008968 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.004303 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | 0.005888 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006578 | | 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004367 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.004874 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007479 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004312 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004190 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.004176 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005455 | | 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004856 | | 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005825 | | 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004969 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004687 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.008622 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004542 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004567 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007645 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.010297 | | 4 1 5 2 | 1 18 2 1 | 65 63 | (+) 50587 | 0.004533 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.011766 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.017011 | | 4 1 5 2 | 4 18 2 1 | 68 63 | (+) 50590 | -0.009240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.004033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6405 % Double Excitation Contribution (+/-): 1.0856 % / 4.2739 % ||T1||/||T2|| : 4.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.911518 | | 7 1 | 1 3 | 33 | | 0.242033 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.078852 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.074622 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.072033 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.122563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046301 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2839576271 7.7268800911 2 0.3172915435 8.6339420958 3 0.7554787079 20.5576213838 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.107660843297737 @@ 8 2 -109.074326926958378 @@ 8 3 -108.636139762499582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8375 % Double Excitation Contribution : 3.1625 % ||T1||/||T2|| : 5.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.690678 | | 7 2 | 1 1 | 25 | | 0.690679 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.042550 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.038142 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.038142 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.042550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1872 % Double Excitation Contribution : 3.8128 % ||T1||/||T2|| : 5.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689584 | | 7 2 | 1 1 | 25 | | 0.689584 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.044544 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.044543 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.052376 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.052376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9369 % Double Excitation Contribution : 10.0631 % ||T1||/||T2|| : 2.9895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.662863 | | 7 2 | 2 1 | 26 | | 0.662896 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.101560 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.116420 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.116420 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.101558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.189670 Printed all double excitations greater than 0.063445 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2388845768 6.5003800003 2 0.2803327882 7.6282432065 3 0.7543348080 20.5264942831 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.152733893654769 @@ 8 2 -109.111285682221080 @@ 8 3 -108.637283662437667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.2345 % / 0.6770 % ||T1||/||T2|| : 10.4265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696392 | | 7 2 | 1 1 | 25 | | 0.696417 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.021127 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.021135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8126 % Double Excitation Contribution (+/-): 0.2779 % / 0.9095 % ||T1||/||T2|| : 9.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.697498 | | 7 2 | 1 1 | 25 | | 0.697505 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.024789 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.024788 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025906 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1022 % Double Excitation Contribution (+/-): 0.6775 % / 2.2203 % ||T1||/||T2|| : 5.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.686068 | | 7 2 | 2 1 | 26 | | 0.685849 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.046187 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.053684 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.053646 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.046219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034046 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3916184704246319 Iter. 1: Coupled cluster CCSD energy : -108.7860120828266020 Iter. 2: Coupled cluster CCSD energy : -109.0835258460265891 Iter. 3: Coupled cluster CCSD energy : -109.0877364756635046 Iter. 4: Coupled cluster CCSD energy : -109.0993740302108819 Iter. 5: Coupled cluster CCSD energy : -109.1075306453750500 Iter. 6: Coupled cluster CCSD energy : -109.1120873068760488 Iter. 7: Coupled cluster CCSD energy : -109.1130790085295388 Iter. 8: Coupled cluster CCSD energy : -109.1135867996823805 Iter. 9: Coupled cluster CCSD energy : -109.1137557292503004 Iter. 10: Coupled cluster CCSD energy : -109.1136451938570531 Iter. 11: Coupled cluster CCSD energy : -109.1136805316914717 Iter. 12: Coupled cluster CCSD energy : -109.1136848758401356 Iter. 13: Coupled cluster CCSD energy : -109.1136874274171333 Iter. 14: Coupled cluster CCSD energy : -109.1136880769277724 Iter. 15: Coupled cluster CCSD energy : -109.1136903778331373 Iter. 16: Coupled cluster CCSD energy : -109.1136910748757742 Iter. 17: Coupled cluster CCSD energy : -109.1136912127844454 Iter. 18: Coupled cluster CCSD energy : -109.1136910818623988 Iter. 19: Coupled cluster CCSD energy : -109.1136911683044559 Iter. 20: Coupled cluster CCSD energy : -109.1136911797978684 Iter. 21: Coupled cluster CCSD energy : -109.1136912045834606 Iter. 22: Coupled cluster CCSD energy : -109.1136912124708260 CCSD energy converged to within 0.10D-07 is -109.113691212471 Final 2-norm of the CC vector function: 2.05279666D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4858660686 Total RSTAR energy: -109.3916184704 Total CCSD energy: -109.1136912125 +--------------------------------------------+ ! 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: 59609 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 0.1998231760 5.4374652162 2 0.2669995136 7.2654263479 3 0.3260116030 8.8712269861 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.913868036471484 @@ 1 2 -108.846691698891377 @@ 1 3 -108.787679609470956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1464 % Double Excitation Contribution : 98.8536 % ||T1||/||T2|| : 0.1077 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 | 82 | | -0.065254 | | 2 2 | 2 1 | 83 | | -0.026370 | | 3 3 | 1 1 | 97 | | -0.065253 | | 3 3 | 2 1 | 98 | | -0.026371 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399911 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.213815 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399912 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.706918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.021414 Printed all double excitations greater than 0.198850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0382 % Double Excitation Contribution : 99.9618 % ||T1||/||T2|| : 0.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | -0.013216 | | 2 2 | 11 1 | 92 | | 0.004002 | | 3 3 | 5 1 | 101 | | -0.013217 | | 3 3 | 11 1 | 107 | | 0.004002 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282998 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.566008 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.283011 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.283004 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.566008 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.283005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.003909 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1295 % Double Excitation Contribution : 93.8705 % ||T1||/||T2|| : 0.2555 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 | 82 | | -0.158794 | | 2 2 | 2 1 | 83 | | -0.056039 | | 3 3 | 1 1 | 97 | | 0.158794 | | 3 3 | 2 1 | 98 | | 0.056038 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.224461 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.224462 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.601045 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.601044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.049516 Printed all double excitations greater than 0.193774 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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 0.3467167124 9.4346416736 2 0.3933593575 10.7038526093 3 0.4989540435 13.5772301795 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.766974500053038 @@ 1 2 -108.720331854979165 @@ 1 3 -108.614737169018596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7127 % Double Excitation Contribution (+/-): 0.1582 % / 96.1291 % ||T1||/||T2|| : 0.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.179144 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.665793 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.665793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.038537 Printed all double excitations greater than 0.196252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7867 % Double Excitation Contribution (+/-): 65.2628 % / 28.9505 % ||T1||/||T2|| : 0.2478 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 | 55 | | -0.057909 | | 5 5 | 1 2 | 140 | | 0.217889 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.281187 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.365379 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.281187 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.365379 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.690383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.048111 Printed all double excitations greater than 0.194127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5035 % Double Excitation Contribution (+/-): 0.9404 % / 3.5561 % ||T1||/||T2|| : 4.6086 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 | 55 | | -0.484765 | | 5 5 | 1 2 | 140 | | 0.807366 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.066666 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.058932 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.066666 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.058932 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.078361 | | 5 6 2 1 | 1 1 1 2 | 49 17 | (-) 44897 | -0.062027 | | 5 7 3 1 | 1 1 1 2 | 57 17 | (-) 51872 | -0.062027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042410 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.3143101774 8.5528149973 2 0.3460831857 9.4174025351 3 0.4002972425 10.8926420631 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.799381035109150 @@ 2 2 -108.767608026757216 @@ 2 3 -108.713393969999700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0259 % Double Excitation Contribution : 88.9741 % ||T1||/||T2|| : 0.3520 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 | 31 | | -0.106533 | | 6 5 | 1 2 | 97 | | -0.304477 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.703735 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.196630 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.529105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.066410 Printed all double excitations greater than 0.188652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0349 % Double Excitation Contribution : 99.9651 % ||T1||/||T2|| : 0.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.005636 | | 1 2 | 8 1 | 53 | | 0.008244 | | 2 1 | 5 3 | 35 | | -0.010967 | | 4 3 | 1 1 | 73 | | -0.005635 | | 4 3 | 2 1 | 74 | | -0.008243 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.461090 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.461083 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.461087 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.461082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.003735 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3886 % Double Excitation Contribution : 95.6114 % ||T1||/||T2|| : 0.2142 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 | 46 | | 0.056417 | | 2 1 | 1 3 | 31 | | 0.055771 | | 6 5 | 1 2 | 97 | | 0.188504 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.375350 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.798891 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.269870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.041898 Printed all double excitations greater than 0.195562 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.2658851949 7.2351041945 2 0.3310308788 9.0078084285 3 0.3367918091 9.1645713150 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.847806017556991 @@ 2 2 -108.782660333666371 @@ 2 3 -108.776899403412727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0125 % Double Excitation Contribution (+/-): 3.1010 % / 94.8865 % ||T1||/||T2|| : 0.1433 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 | 31 | | 0.122683 | | 2 1 | 2 3 | 32 | | 0.043928 | | 2 1 | 3 3 | 33 | | 0.039232 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.205349 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.618155 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.028372 Printed all double excitations greater than 0.197977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4143 % Double Excitation Contribution (+/-): 24.3589 % / 44.2268 % ||T1||/||T2|| : 0.6768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.544819 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.251477 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.482355 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.490990 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.289152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.112097 Printed all double excitations greater than 0.165633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2456 % Double Excitation Contribution (+/-): 0.1525 % / 99.6019 % ||T1||/||T2|| : 0.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | -0.026482 | | 1 2 | 8 1 | 53 | | -0.011467 | | 1 2 | 9 1 | 54 | | 0.010488 | | 2 1 | 5 3 | 35 | | -0.022278 | | 4 3 | 1 1 | 73 | | 0.026482 | | 4 3 | 2 1 | 74 | | 0.011467 | | 4 3 | 3 1 | 75 | | 0.010488 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.477928 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.477893 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.477915 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.477932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.009912 Printed all double excitations greater than 0.199754 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.3143101983 8.5528155669 2 0.3460831406 9.4174013085 3 0.4002971497 10.8926395399 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.799381014176319 @@ 3 2 -108.767608071830907 @@ 3 3 -108.713394062725911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0259 % Double Excitation Contribution : 88.9741 % ||T1||/||T2|| : 0.3520 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 | 31 | | -0.106533 | | 7 5 | 1 2 | 97 | | -0.304477 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.196631 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.703735 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.529105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.066410 Printed all double excitations greater than 0.188652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0349 % Double Excitation Contribution : 99.9651 % ||T1||/||T2|| : 0.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | 0.005638 | | 1 3 | 8 1 | 61 | | 0.008243 | | 3 1 | 5 3 | 35 | | 0.010967 | | 4 2 | 1 1 | 46 | | 0.005634 | | 4 2 | 2 1 | 47 | | 0.008244 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.461079 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.461106 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.461075 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.461082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.003735 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3886 % Double Excitation Contribution : 95.6114 % ||T1||/||T2|| : 0.2142 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 | 54 | | -0.056417 | | 3 1 | 1 3 | 31 | | -0.055772 | | 7 5 | 1 2 | 97 | | -0.188504 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.375352 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.269869 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.798891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.041898 Printed all double excitations greater than 0.195562 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.2658851949 7.2351041941 2 0.3310308739 9.0078082948 3 0.3367918053 9.1645712122 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.847806017574698 @@ 3 2 -108.782660338581081 @@ 3 3 -108.776899407192175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0125 % Double Excitation Contribution (+/-): 3.1010 % / 94.8865 % ||T1||/||T2|| : 0.1433 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 | 31 | | 0.122683 | | 3 1 | 2 3 | 32 | | 0.043928 | | 3 1 | 3 3 | 33 | | 0.039232 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.205349 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.618155 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.028372 Printed all double excitations greater than 0.197977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4143 % Double Excitation Contribution (+/-): 24.3589 % / 44.2268 % ||T1||/||T2|| : 0.6768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.544819 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.490991 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.251476 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.482355 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.289151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.112097 Printed all double excitations greater than 0.165633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2456 % Double Excitation Contribution (+/-): 0.1525 % / 99.6019 % ||T1||/||T2|| : 0.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | -0.026482 | | 1 3 | 8 1 | 61 | | -0.011467 | | 1 3 | 9 1 | 62 | | 0.010488 | | 3 1 | 5 3 | 35 | | 0.022278 | | 4 2 | 1 1 | 46 | | -0.026480 | | 4 2 | 2 1 | 47 | | -0.011467 | | 4 2 | 3 1 | 48 | | -0.010488 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.477926 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.477912 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.477911 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.477917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.009912 Printed all double excitations greater than 0.199754 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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 0.2669994510 7.2654246438 2 0.3260110772 8.8712126790 3 0.3443728715 9.3708625190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.846691761516425 @@ 4 2 -108.787680135247143 @@ 4 3 -108.769318340929132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0289 % Double Excitation Contribution : 99.9711 % ||T1||/||T2|| : 0.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011500 | | 2 3 | 11 1 | 50 | | -0.003482 | | 3 2 | 5 1 | 29 | | -0.011500 | | 3 2 | 11 1 | 35 | | 0.003482 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.492521 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.492521 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.492521 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.492521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.003402 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4525 % Double Excitation Contribution : 96.5475 % ||T1||/||T2|| : 0.1891 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 | 40 | | -0.119177 | | 2 3 | 2 1 | 41 | | -0.042057 | | 3 2 | 1 1 | 25 | | -0.119177 | | 3 2 | 2 1 | 26 | | -0.042057 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.213845 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.464776 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.437351 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.464776 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.437351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.037162 Printed all double excitations greater than 0.196517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 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 | 40 | | -0.011281 | | 2 3 | 5 1 | 44 | | -0.006006 | | 3 2 | 1 1 | 25 | | -0.011281 | | 3 2 | 5 1 | 29 | | -0.006006 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.476390 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.509296 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.476390 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.509296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.003852 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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 0.2016132652 5.4861760211 2 0.2632474641 7.1633278875 3 0.3556890874 9.6787924167 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.912077947275463 @@ 4 2 -108.850443748385274 @@ 4 3 -108.758002125063655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2202 % Double Excitation Contribution (+/-): 0.0695 % / 99.7103 % ||T1||/||T2|| : 0.0470 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 | 40 | | 0.028064 | | 2 3 | 5 1 | 44 | | 0.011089 | | 3 2 | 1 1 | 25 | | 0.028064 | | 3 2 | 5 1 | 29 | | 0.011089 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.485454 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483586 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.485454 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.009385 Printed all double excitations greater than 0.199780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7740 % Double Excitation Contribution (+/-): 0.1544 % / 99.0716 % ||T1||/||T2|| : 0.0883 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 | 40 | | -0.057822 | | 3 2 | 1 1 | 25 | | 0.057822 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.489940 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479576 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.489940 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.479576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.017596 Printed all double excitations greater than 0.199224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3469 % Double Excitation Contribution (+/-): 10.6784 % / 81.9747 % ||T1||/||T2|| : 0.2816 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 | 40 | | 0.174271 | | 2 3 | 2 1 | 41 | | 0.062716 | | 3 2 | 1 1 | 25 | | -0.174271 | | 3 2 | 2 1 | 26 | | -0.062716 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.266658 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394345 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.212545 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.402681 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.212546 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394345 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.402681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.054210 Printed all double excitations greater than 0.192513 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1713822482 4.6635482026 2 0.2385345448 6.4908551447 3 0.5226100611 14.2209431634 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.942308964269699 @@ 5 2 -108.875156667715544 @@ 5 3 -108.591081151415196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9754 % Double Excitation Contribution : 6.0246 % ||T1||/||T2|| : 3.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.679580 | | 7 3 | 1 1 | 101 | | -0.679580 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.052517 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.097606 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.097606 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.052517 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.062724 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.062724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193882 Printed all double excitations greater than 0.049090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4589 % Double Excitation Contribution : 5.5411 % ||T1||/||T2|| : 4.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.727322 | | 6 2 | 1 1 | 85 | | -0.435910 | | 7 3 | 1 1 | 101 | | -0.435910 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.072110 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.059807 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.059807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194380 Printed all double excitations greater than 0.047079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9068 % Double Excitation Contribution : 8.0932 % ||T1||/||T2|| : 3.3699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.274547 | | 5 1 | 1 3 | 57 | | 0.568143 | | 5 1 | 2 3 | 58 | | 0.460968 | | 6 2 | 1 1 | 85 | | 0.344858 | | 7 3 | 1 1 | 101 | | 0.344858 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.060487 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103799 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.076557 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.076557 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.089422 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.089422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.191736 Printed all double excitations greater than 0.056897 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0090621534 -0.2465937378 2 0.0812669632 2.2113865602 3 0.2051931183 5.5835887785 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.122753365867425 @@ 5 2 -109.032424249234609 @@ 5 3 -108.908498094201605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4443 % Double Excitation Contribution (+/-): 0.1569 % / 0.3988 % ||T1||/||T2|| : 13.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.685702 | | 7 3 | 1 1 | 101 | | 0.685702 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003598 | | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003846 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003718 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003103 | | 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003598 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008171 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004505 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003239 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006576 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004617 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008171 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006576 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004505 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003239 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004617 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003846 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003718 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003103 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.004372 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003007 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005572 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003828 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003399 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.005796 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003486 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003007 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005572 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003399 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003486 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004124 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003800 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006732 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004372 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005736 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004247 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.005796 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006355 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004434 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003828 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003232 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003232 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003044 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010341 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006202 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003239 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006676 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010341 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006676 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003041 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005015 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003882 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003007 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003356 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007800 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003342 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003041 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010655 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004185 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006355 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006266 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004463 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003235 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010538 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003108 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004606 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005347 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006564 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003418 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010538 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004606 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005347 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003873 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010341 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006676 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003044 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010341 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006202 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003239 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006676 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005015 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003882 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003007 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003356 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007800 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003041 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003342 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003041 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010538 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004606 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005347 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.006355 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006266 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004463 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004185 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003235 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006564 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003418 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005347 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010655 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010538 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003108 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004606 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003873 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006732 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005736 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004247 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006355 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004434 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004124 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.002982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2703 % Double Excitation Contribution (+/-): 0.0852 % / 0.6445 % ||T1||/||T2|| : 11.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.696797 | | 7 3 | 1 1 | 101 | | -0.696797 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.022348 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.022348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.1361 % / 0.7810 % ||T1||/||T2|| : 10.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.946394 | | 5 1 | 2 3 | 58 | | -0.221544 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025718 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019153 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662198861 4.5230731843 2 0.2628162068 7.1515927788 3 0.5231069591 14.2344644478 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.947471326359732 @@ 6 2 -108.850875005708076 @@ 6 3 -108.590584253340964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5242 % Double Excitation Contribution : 5.4758 % ||T1||/||T2|| : 4.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.960926 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062720 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054694 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.049824 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.100087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5681 % Double Excitation Contribution : 4.4319 % ||T1||/||T2|| : 4.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.953702 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.044666 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.044283 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.053579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4762 % Double Excitation Contribution : 43.5238 % ||T1||/||T2|| : 1.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 50 | | -0.163187 | | 6 1 | 1 2 | 17 | | -0.712691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.176067 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.469768 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.295481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.150301 Printed all double excitations greater than 0.131945 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1187058298 3.2301499425 2 0.2151251846 5.8538540527 3 0.5380030529 14.6398077775 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.994985382676120 @@ 6 2 -108.898566027823477 @@ 6 3 -108.575688159610664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8888 % Double Excitation Contribution (+/-): 0.1227 % / 0.9885 % ||T1||/||T2|| : 9.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.970789 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031823 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029089 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0100 % Double Excitation Contribution (+/-): 0.1094 % / 0.8806 % ||T1||/||T2|| : 10.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.956531 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022469 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3793 % Double Excitation Contribution (+/-): 0.1272 % / 8.4935 % ||T1||/||T2|| : 3.2558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.933047 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072165 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.130008 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.076385 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.180861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058722 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662198861 4.5230731843 2 0.2628162068 7.1515927788 3 0.5231069591 14.2344644478 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.947471326359732 @@ 7 2 -108.850875005708076 @@ 7 3 -108.590584253340950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5242 % Double Excitation Contribution : 5.4758 % ||T1||/||T2|| : 4.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.960926 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062720 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.049824 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.100087 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5681 % Double Excitation Contribution : 4.4319 % ||T1||/||T2|| : 4.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.953702 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.044666 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.044283 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.053579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4762 % Double Excitation Contribution : 43.5238 % ||T1||/||T2|| : 1.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 58 | | -0.163187 | | 7 1 | 1 2 | 17 | | -0.712691 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.469768 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.176067 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.295481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.150301 Printed all double excitations greater than 0.131945 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1187058298 3.2301499425 2 0.2151251846 5.8538540527 3 0.5380030529 14.6398077775 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.994985382676106 @@ 7 2 -108.898566027823463 @@ 7 3 -108.575688159610664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8888 % Double Excitation Contribution (+/-): 0.1227 % / 0.9885 % ||T1||/||T2|| : 9.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.970789 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029089 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023048 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0100 % Double Excitation Contribution (+/-): 0.1094 % / 0.8806 % ||T1||/||T2|| : 10.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.956531 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022469 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3793 % Double Excitation Contribution (+/-): 0.1272 % / 8.4935 % ||T1||/||T2|| : 3.2558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.933047 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072165 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.130008 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.076385 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.180861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058722 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1472179020 4.0060028943 2 0.1713826898 4.6635602191 3 0.6705049671 18.2453682743 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.966473310455470 @@ 8 2 -108.942308522669393 @@ 8 3 -108.443186245377930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8652 % Double Excitation Contribution : 4.1348 % ||T1||/||T2|| : 4.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.686004 | | 7 2 | 1 1 | 25 | | 0.686004 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.047996 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.047996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9753 % Double Excitation Contribution : 6.0247 % ||T1||/||T2|| : 3.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.679580 | | 7 2 | 1 1 | 25 | | 0.679580 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.049417 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.053251 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.053251 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.049417 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.062726 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.062726 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.054784 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.054784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193882 Printed all double excitations greater than 0.049090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6358 % Double Excitation Contribution : 22.3642 % ||T1||/||T2|| : 1.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.613315 | | 7 2 | 2 1 | 26 | | 0.613323 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.199005 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.115597 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.115598 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.199003 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.183248 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.183247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.176222 Printed all double excitations greater than 0.094582 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0812672847 2.2113953084 2 0.1239771332 3.3735894056 3 0.6744795358 18.3535217898 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.032423927745882 @@ 8 2 -108.989714079239690 @@ 8 3 -108.439211676691556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2703 % Double Excitation Contribution (+/-): 0.0852 % / 0.6444 % ||T1||/||T2|| : 11.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696796 | | 7 2 | 1 1 | 25 | | 0.696796 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.009907 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006841 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005531 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.009907 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006841 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005531 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.004180 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005694 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003915 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.004180 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005694 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003915 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005506 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003586 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009617 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006301 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005271 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.016679 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008009 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008053 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.016679 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008009 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008053 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009617 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006301 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005271 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005506 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003586 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010741 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006785 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003431 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006359 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003776 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003780 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007135 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003596 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010872 | | 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | -0.004315 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006067 | | 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003589 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003583 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003590 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005099 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003504 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010719 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004638 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005441 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003868 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003431 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006359 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010741 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006785 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003776 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003780 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007135 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003596 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010719 | | 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | -0.004315 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006067 | | 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003589 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003583 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003504 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003590 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004638 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005441 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010872 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005099 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003868 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005301 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005140 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003694 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.013911 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006504 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006069 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005654 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.004310 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007024 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004846 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.004092 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003808 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005614 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003635 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004485 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006020 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003753 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005301 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005140 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003694 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004485 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006020 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.004092 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005614 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.013911 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006504 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006069 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005654 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003635 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007024 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003808 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.004310 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004846 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.003417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8184 % Double Excitation Contribution (+/-): 0.0989 % / 1.0826 % ||T1||/||T2|| : 9.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.696604 | | 7 2 | 1 1 | 25 | | 0.696604 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.023401 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023401 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.030666 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.030666 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.021801 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.021801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4776 % Double Excitation Contribution (+/-): 2.0558 % / 6.4666 % ||T1||/||T2|| : 3.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.663541 | | 7 2 | 2 1 | 26 | | 0.663518 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.089178 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.115916 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.092156 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.115913 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.089180 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.092158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191288 Printed all double excitations greater than 0.058386 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.1136912124708260 Iter. 1: Coupled cluster CC3 energy : -109.2281508967478914 Iter. 2: Coupled cluster CC3 energy : -109.1830552419023093 Iter. 3: Coupled cluster CC3 energy : -109.1865109755798500 Iter. 4: Coupled cluster CC3 energy : -109.1903501533605123 Iter. 5: Coupled cluster CC3 energy : -109.1928662164428232 Iter. 6: Coupled cluster CC3 energy : -109.1950627363068946 Iter. 7: Coupled cluster CC3 energy : -109.1964010255816504 Iter. 8: Coupled cluster CC3 energy : -109.1965731668848605 Iter. 9: Coupled cluster CC3 energy : -109.1966072308985218 Iter. 10: Coupled cluster CC3 energy : -109.1965899122488395 Iter. 11: Coupled cluster CC3 energy : -109.1966053065263793 Iter. 12: Coupled cluster CC3 energy : -109.1966136411039798 Iter. 13: Coupled cluster CC3 energy : -109.1966246371299576 Iter. 14: Coupled cluster CC3 energy : -109.1966288896951625 Iter. 15: Coupled cluster CC3 energy : -109.1966299056438743 Iter. 16: Coupled cluster CC3 energy : -109.1966302862961271 Iter. 17: Coupled cluster CC3 energy : -109.1966303046722544 Iter. 18: Coupled cluster CC3 energy : -109.1966302605033547 Iter. 19: Coupled cluster CC3 energy : -109.1966302806967093 Iter. 20: Coupled cluster CC3 energy : -109.1966302742587516 CC3 energy converged to within 0.10D-07 is -109.196630274259 Final 2-norm of the CC vector function: 3.60356741D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4858660686 Total RSTAR energy: -109.1136912125 Total CC3 energy: -109.1966302743 +--------------------------------------------+ ! 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: 59609 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= 0.326012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355230707 3.6877703448 2 0.2155878260 5.8664431643 3 0.2620995048 7.1320903271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.061107203608273 @@ 1 2 -108.981042448259601 @@ 1 3 -108.934530769430836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8180 % Double Excitation Contribution : 99.1820 % ||T1||/||T2|| : 0.0908 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 | 82 | | -0.054075 | | 2 2 | 2 1 | 83 | | -0.022670 | | 2 2 | 3 1 | 84 | | -0.018146 | | 3 3 | 1 1 | 97 | | -0.054075 | | 3 3 | 2 1 | 98 | | -0.022670 | | 3 3 | 3 1 | 99 | | -0.018146 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399665 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240946 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399665 | | 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210863 | | 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210863 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.018088 Printed all double excitations greater than 0.199180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0351 % Double Excitation Contribution : 99.9649 % ||T1||/||T2|| : 0.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | -0.012609 | | 2 2 | 11 1 | 92 | | 0.004014 | | 3 3 | 5 1 | 101 | | -0.012609 | | 3 3 | 11 1 | 107 | | 0.004014 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282498 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.565000 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282499 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282499 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.565001 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003746 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1257 % Double Excitation Contribution : 97.8743 % ||T1||/||T2|| : 0.1474 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 | 82 | | -0.090703 | | 2 2 | 2 1 | 83 | | -0.035368 | | 2 2 | 3 1 | 84 | | -0.029411 | | 3 3 | 1 1 | 97 | | 0.090703 | | 3 3 | 2 1 | 98 | | 0.035368 | | 3 3 | 3 1 | 99 | | 0.029411 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.214861 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.214861 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.561047 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.561047 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.198922 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.198922 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.225872 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.225872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.029160 Printed all double excitations greater than 0.197863 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= 0.262100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138019 3.755687 2 0.217912 5.929695 3 0.264926 7.209011 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= 0.264926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137927 3.753184 2 0.217812 5.926961 3 0.264810 7.205837 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= 0.264810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137932 3.753308 2 0.217816 5.927074 3 0.264814 7.205966 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.931815881955799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8393 % Double Excitation Contribution : 99.1607 % ||T1||/||T2|| : 0.0920 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 | 82 | | -0.054993 | | 2 2 | 2 1 | 83 | | -0.022942 | | 3 3 | 1 1 | 97 | | -0.054993 | | 3 3 | 2 1 | 98 | | -0.022942 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399876 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240684 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399876 | | 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210452 | | 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210452 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.018323 Printed all double excitations greater than 0.199159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0352 % Double Excitation Contribution : 99.9648 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | -0.012623 | | 2 2 | 11 1 | 92 | | 0.004015 | | 3 3 | 5 1 | 101 | | -0.012623 | | 3 3 | 11 1 | 107 | | 0.004015 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282494 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.564990 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282494 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282494 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.564991 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003750 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2817 % Double Excitation Contribution : 97.7183 % ||T1||/||T2|| : 0.1528 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 | 82 | | -0.094347 | | 2 2 | 2 1 | 83 | | -0.036284 | | 3 3 | 1 1 | 97 | | 0.094347 | | 3 3 | 2 1 | 98 | | 0.036284 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.215986 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.215986 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.564678 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.564678 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.215610 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.215610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.030211 Printed all double excitations greater than 0.197705 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= 0.217816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139678 3.800833 2 0.219453 5.971622 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= 0.219453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139616 3.799156 2 0.219397 5.970095 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.977233328222226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8552 % Double Excitation Contribution : 99.1448 % ||T1||/||T2|| : 0.0929 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 | 82 | | -0.055652 | | 2 2 | 2 1 | 83 | | -0.023146 | | 3 3 | 1 1 | 97 | | -0.055652 | | 3 3 | 2 1 | 98 | | -0.023146 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400035 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240494 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400035 | | 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210143 | | 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210143 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.018496 Printed all double excitations greater than 0.199143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0352 % Double Excitation Contribution : 99.9648 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | -0.012631 | | 2 2 | 11 1 | 92 | | 0.004015 | | 3 3 | 5 1 | 101 | | -0.012631 | | 3 3 | 11 1 | 107 | | 0.004015 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282491 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.564983 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282491 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282491 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.564983 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003752 Printed all double excitations greater than 0.199965 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142467 3.876723 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142384 3.874461 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.054246438422453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8796 % Double Excitation Contribution : 99.1204 % ||T1||/||T2|| : 0.0942 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 | 82 | | -0.056638 | | 2 2 | 2 1 | 83 | | -0.023450 | | 3 3 | 1 1 | 97 | | -0.056638 | | 3 3 | 2 1 | 98 | | -0.023450 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400319 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240199 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400319 | | 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.209655 | | 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.209655 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.018757 Printed all double excitations greater than 0.199118 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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= 0.498954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2463527521 6.7035993887 2 0.3133025971 8.5253973431 3 0.4654841778 12.6664688057 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.950277522154266 @@ 1 2 -108.883327677178983 @@ 1 3 -108.731146096460790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6090 % Double Excitation Contribution (+/-): 0.2492 % / 97.1418 % ||T1||/||T2|| : 0.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.148114 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669478 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.032305 Printed all double excitations greater than 0.197374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1901 % Double Excitation Contribution (+/-): 58.1036 % / 37.7063 % ||T1||/||T2|| : 0.2091 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 | 82 | | -0.061251 | | 3 3 | 1 1 | 97 | | -0.061251 | | 5 5 | 1 2 | 140 | | 0.167589 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.315177 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.417949 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.315177 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.417949 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.599093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.040939 Printed all double excitations greater than 0.195765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9278 % Double Excitation Contribution (+/-): 7.7713 % / 9.3010 % ||T1||/||T2|| : 2.2040 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 | 55 | | -0.732182 | | 5 5 | 1 2 | 140 | | 0.447440 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.084465 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.119202 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.161401 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.084465 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.119202 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.161401 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.195238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.182129 Printed all double excitations greater than 0.082637 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= 0.465484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135149 3.677595 2 0.248081 6.750627 3 0.315415 8.582888 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= 0.315415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141595 3.852996 2 0.255167 6.943439 3 0.308529 8.395499 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= 0.308529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141871 3.860493 2 0.255468 6.951645 3 0.308871 8.404814 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= 0.308871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141857 3.860119 2 0.255453 6.951241 3 0.308855 8.404378 Converged root to diff. 0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.887775071753708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2520 % Double Excitation Contribution (+/-): 0.0627 % / 99.6853 % ||T1||/||T2|| : 0.0503 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 | 82 | | -0.031053 | | 2 2 | 5 1 | 86 | | 0.010622 | | 3 3 | 1 1 | 97 | | 0.031053 | | 3 3 | 5 1 | 101 | | -0.010622 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.010041 Printed all double excitations greater than 0.199748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5721 % Double Excitation Contribution (+/-): 0.2129 % / 97.2150 % ||T1||/||T2|| : 0.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.146788 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669495 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.032076 Printed all double excitations greater than 0.197411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5534 % Double Excitation Contribution (+/-): 16.2773 % / 82.1693 % ||T1||/||T2|| : 0.1256 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 | 82 | | 0.076249 | | 2 2 | 2 1 | 83 | | 0.031720 | | 2 2 | 3 1 | 84 | | 0.026945 | | 3 3 | 1 1 | 97 | | -0.076252 | | 3 3 | 2 1 | 98 | | -0.031721 | | 3 3 | 3 1 | 99 | | -0.026945 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.267740 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.221694 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.267725 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.221674 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.831712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.024927 Printed all double excitations greater than 0.198441 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= 0.255453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143938 3.916743 2 0.257732 7.013248 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= 0.257732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143850 3.914361 2 0.257637 7.010650 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.938993608821306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2503 % Double Excitation Contribution (+/-): 0.0626 % / 99.6871 % ||T1||/||T2|| : 0.0501 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 | 82 | | -0.030915 | | 2 2 | 5 1 | 86 | | 0.010630 | | 3 3 | 1 1 | 97 | | 0.030915 | | 3 3 | 5 1 | 101 | | -0.010630 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.010007 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5611 % Double Excitation Contribution (+/-): 0.2053 % / 97.2336 % ||T1||/||T2|| : 0.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.146405 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669498 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.032007 Printed all double excitations greater than 0.197422 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148000 4.027289 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147855 4.023351 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147861 4.023489 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.048769756692607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2479 % Double Excitation Contribution (+/-): 0.0622 % / 99.6898 % ||T1||/||T2|| : 0.0499 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 | 82 | | -0.030708 | | 2 2 | 5 1 | 86 | | 0.010650 | | 3 3 | 1 1 | 97 | | 0.030708 | | 3 3 | 5 1 | 101 | | -0.010650 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.009958 Printed all double excitations greater than 0.199752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.400297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2319570198 6.3118715859 2 0.2729017942 7.4260355741 3 0.3201279348 8.7111242289 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.964673254463278 @@ 2 2 -108.923728480040111 @@ 2 3 -108.876502339505436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8373 % Double Excitation Contribution : 95.1627 % ||T1||/||T2|| : 0.2255 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 | 31 | | -0.077303 | | 6 5 | 1 2 | 97 | | -0.196742 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727544 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.246885 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.548085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.043988 Printed all double excitations greater than 0.195103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0299 % Double Excitation Contribution : 99.9701 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.005387 | | 1 2 | 8 1 | 53 | | 0.006720 | | 2 1 | 5 3 | 35 | | -0.010904 | | 2 1 | 11 3 | 41 | | 0.003474 | | 4 3 | 1 1 | 73 | | -0.005387 | | 4 3 | 2 1 | 74 | | -0.006720 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481700 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.481700 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.481700 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.481700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.003461 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5036 % Double Excitation Contribution : 99.4964 % ||T1||/||T2|| : 0.0711 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 | 46 | | 0.019169 | | 2 1 | 1 3 | 31 | | 0.035829 | | 2 1 | 2 3 | 32 | | 0.016329 | | 6 5 | 1 2 | 97 | | 0.051753 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.434459 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816486 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.215773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.014193 Printed all double excitations greater than 0.199496 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= 0.320128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236222 6.427935 2 0.276974 7.536844 3 0.324354 8.826124 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= 0.324354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236007 6.422074 2 0.276767 7.531215 3 0.324141 8.820316 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= 0.324141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236019 6.422397 2 0.276778 7.531501 3 0.324151 8.820610 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.872478805826702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0520 % Double Excitation Contribution : 94.9480 % ||T1||/||T2|| : 0.2307 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 | 31 | | -0.079703 | | 6 5 | 1 2 | 97 | | -0.200991 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727194 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.245331 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.547103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.044953 Printed all double excitations greater than 0.194883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.005400 | | 1 2 | 8 1 | 53 | | 0.006780 | | 2 1 | 5 3 | 35 | | -0.010907 | | 4 3 | 1 1 | 73 | | -0.005400 | | 4 3 | 2 1 | 74 | | -0.006780 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481025 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.481025 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.481025 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.481025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.003471 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5361 % Double Excitation Contribution : 99.4639 % ||T1||/||T2|| : 0.0734 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 | 46 | | 0.020118 | | 2 1 | 1 3 | 31 | | 0.036631 | | 2 1 | 2 3 | 32 | | 0.016436 | | 6 5 | 1 2 | 97 | | 0.053832 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.431663 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816890 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.217867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.014643 Printed all double excitations greater than 0.199463 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= 0.276778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238382 6.486711 2 0.279041 7.593098 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= 0.279041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238272 6.483699 2 0.278935 7.590204 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= 0.278935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238277 6.483850 2 0.278940 7.590340 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.917690387281169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1720 % Double Excitation Contribution : 94.8280 % ||T1||/||T2|| : 0.2335 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 | 31 | | -0.081000 | | 6 5 | 1 2 | 97 | | -0.203330 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727008 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.244496 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.546515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.045484 Printed all double excitations greater than 0.194759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.005417 | | 1 2 | 8 1 | 53 | | 0.006812 | | 2 1 | 5 3 | 35 | | -0.010911 | | 4 3 | 1 1 | 73 | | -0.005417 | | 4 3 | 2 1 | 74 | | -0.006812 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.480664 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.480664 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.480664 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.480664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.003478 Printed all double excitations greater than 0.199970 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240223 6.536798 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240133 6.534347 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.956497444561336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2707 % Double Excitation Contribution : 94.7293 % ||T1||/||T2|| : 0.2359 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 | 31 | | -0.082047 | | 6 5 | 1 2 | 97 | | -0.205232 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.726841 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.243844 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.546016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.045916 Printed all double excitations greater than 0.194658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.336792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1796741724 4.8891829370 2 0.2509712730 6.8292757357 3 0.2689781622 7.3192681146 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.016956101887729 @@ 2 2 -108.945659001243598 @@ 2 3 -108.927652112099580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8587 % Double Excitation Contribution (+/-): 1.8050 % / 96.3363 % ||T1||/||T2|| : 0.1376 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 | 31 | | 0.098870 | | 2 1 | 2 3 | 32 | | 0.041010 | | 2 1 | 3 3 | 33 | | 0.036021 | | 6 5 | 1 2 | 97 | | -0.069770 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240990 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.640057 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.645819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.027267 Printed all double excitations greater than 0.198133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3579 % Double Excitation Contribution (+/-): 33.8815 % / 56.7606 % ||T1||/||T2|| : 0.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.294655 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.243844 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.568803 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.598637 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.339129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.061181 Printed all double excitations greater than 0.190412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1776 % Double Excitation Contribution (+/-): 0.1359 % / 99.6865 % ||T1||/||T2|| : 0.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | -0.020482 | | 1 2 | 8 1 | 53 | | -0.010548 | | 1 2 | 9 1 | 54 | | 0.009301 | | 2 1 | 5 3 | 35 | | -0.021648 | | 4 3 | 1 1 | 73 | | 0.020482 | | 4 3 | 2 1 | 74 | | 0.010548 | | 4 3 | 3 1 | 75 | | 0.009301 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486917 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.486917 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.486917 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.486917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.008428 Printed all double excitations greater than 0.199822 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= 0.268978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183138 4.983446 2 0.254988 6.938589 3 0.272463 7.414103 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= 0.272463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182965 4.978744 2 0.254793 6.933260 3 0.272291 7.409404 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= 0.272291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182974 4.978977 2 0.254801 6.933501 3 0.272299 7.409637 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.924331102289869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8396 % Double Excitation Contribution (+/-): 1.8268 % / 96.3336 % ||T1||/||T2|| : 0.1369 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 | 31 | | 0.100805 | | 2 1 | 2 3 | 32 | | 0.041220 | | 2 1 | 3 3 | 33 | | 0.036245 | | 6 5 | 1 2 | 97 | | -0.065122 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240832 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639896 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.645117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.027126 Printed all double excitations greater than 0.198152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7356 % Double Excitation Contribution (+/-): 33.6923 % / 56.5721 % ||T1||/||T2|| : 0.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.300405 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.244630 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.567246 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.596970 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.337950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.062404 Printed all double excitations greater than 0.190015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1793 % Double Excitation Contribution (+/-): 0.1355 % / 99.6852 % ||T1||/||T2|| : 0.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | -0.020654 | | 1 2 | 8 1 | 53 | | -0.010572 | | 1 2 | 9 1 | 54 | | 0.009323 | | 2 1 | 5 3 | 35 | | -0.021669 | | 4 3 | 1 1 | 73 | | 0.020654 | | 4 3 | 2 1 | 74 | | 0.010572 | | 4 3 | 3 1 | 75 | | 0.009323 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486708 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.486708 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.486708 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.486708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.008469 Printed all double excitations greater than 0.199821 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= 0.254801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183833 5.002345 2 0.255791 6.960436 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= 0.255791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183785 5.001035 2 0.255742 6.959086 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.940888558660191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8380 % Double Excitation Contribution (+/-): 1.8319 % / 96.3302 % ||T1||/||T2|| : 0.1368 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 | 31 | | 0.101325 | | 2 1 | 2 3 | 32 | | 0.041284 | | 2 1 | 3 3 | 33 | | 0.036310 | | 6 5 | 1 2 | 97 | | -0.064078 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240819 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639843 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.027114 Printed all double excitations greater than 0.198153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8281 % Double Excitation Contribution (+/-): 33.6454 % / 56.5266 % ||T1||/||T2|| : 0.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.301783 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.244768 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.566857 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.596603 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.337705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.062700 Printed all double excitations greater than 0.189918 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187169 5.093118 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187014 5.088915 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187021 5.089106 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.009609051321291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8256 % Double Excitation Contribution (+/-): 1.8522 % / 96.3222 % ||T1||/||T2|| : 0.1364 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 | 31 | | 0.103110 | | 2 1 | 2 3 | 32 | | 0.041495 | | 2 1 | 3 3 | 33 | | 0.036531 | | 6 5 | 1 2 | 97 | | -0.059729 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240650 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639726 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.027023 Printed all double excitations greater than 0.198166 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.400297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2319570248 6.3118717211 2 0.2729017991 7.4260357073 3 0.3201279399 8.7111243684 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.964673249491554 @@ 3 2 -108.923728475144870 @@ 3 3 -108.876502334377975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8373 % Double Excitation Contribution : 95.1627 % ||T1||/||T2|| : 0.2255 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 | 31 | | -0.077303 | | 7 5 | 1 2 | 97 | | -0.196742 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.246885 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727544 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.548085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.043988 Printed all double excitations greater than 0.195103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0299 % Double Excitation Contribution : 99.9701 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | 0.005387 | | 1 3 | 8 1 | 61 | | 0.006720 | | 3 1 | 5 3 | 35 | | 0.010904 | | 3 1 | 11 3 | 41 | | -0.003474 | | 4 2 | 1 1 | 46 | | 0.005387 | | 4 2 | 2 1 | 47 | | 0.006720 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481700 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.481701 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.481700 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.481700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.003461 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5036 % Double Excitation Contribution : 99.4964 % ||T1||/||T2|| : 0.0711 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 | 54 | | -0.019169 | | 3 1 | 1 3 | 31 | | -0.035829 | | 3 1 | 2 3 | 32 | | -0.016329 | | 7 5 | 1 2 | 97 | | -0.051753 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.434459 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.215773 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.816486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.014193 Printed all double excitations greater than 0.199496 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= 0.320128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236222 6.427935 2 0.276974 7.536844 3 0.324354 8.826124 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= 0.324354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236007 6.422074 2 0.276767 7.531215 3 0.324141 8.820316 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= 0.324141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236019 6.422397 2 0.276778 7.531501 3 0.324151 8.820610 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.872478805827470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0520 % Double Excitation Contribution : 94.9480 % ||T1||/||T2|| : 0.2307 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 | 31 | | -0.079703 | | 7 5 | 1 2 | 97 | | -0.200991 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.245331 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727194 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.547103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.044953 Printed all double excitations greater than 0.194883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | 0.005400 | | 1 3 | 8 1 | 61 | | 0.006780 | | 3 1 | 5 3 | 35 | | 0.010907 | | 4 2 | 1 1 | 46 | | 0.005400 | | 4 2 | 2 1 | 47 | | 0.006780 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481025 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.481025 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.481025 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.481025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.003471 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5361 % Double Excitation Contribution : 99.4639 % ||T1||/||T2|| : 0.0734 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 | 54 | | -0.020118 | | 3 1 | 1 3 | 31 | | -0.036631 | | 3 1 | 2 3 | 32 | | -0.016436 | | 7 5 | 1 2 | 97 | | -0.053832 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.431663 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.217867 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.816890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.014643 Printed all double excitations greater than 0.199463 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= 0.276778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238382 6.486711 2 0.279041 7.593098 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= 0.279041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238272 6.483699 2 0.278935 7.590204 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= 0.278935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238277 6.483850 2 0.278940 7.590340 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.917690387281198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1720 % Double Excitation Contribution : 94.8280 % ||T1||/||T2|| : 0.2335 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 | 31 | | -0.081000 | | 7 5 | 1 2 | 97 | | -0.203330 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.244496 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727008 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.546515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.045484 Printed all double excitations greater than 0.194759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | 0.005417 | | 1 3 | 8 1 | 61 | | 0.006812 | | 3 1 | 5 3 | 35 | | 0.010911 | | 4 2 | 1 1 | 46 | | 0.005417 | | 4 2 | 2 1 | 47 | | 0.006812 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.480664 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.480664 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.480664 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.480664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.003478 Printed all double excitations greater than 0.199970 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240223 6.536798 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240133 6.534347 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.956497444561336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2707 % Double Excitation Contribution : 94.7293 % ||T1||/||T2|| : 0.2359 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 | 31 | | -0.082047 | | 7 5 | 1 2 | 97 | | -0.205232 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.243844 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.726841 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.546016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.045916 Printed all double excitations greater than 0.194658 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.336792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1796741726 4.8891829424 2 0.2509712732 6.8292757420 3 0.2689781624 7.3192681204 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.016956101688010 @@ 3 2 -108.945659001012658 @@ 3 3 -108.927652111885322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8587 % Double Excitation Contribution (+/-): 1.8050 % / 96.3363 % ||T1||/||T2|| : 0.1376 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 | 31 | | 0.098870 | | 3 1 | 2 3 | 32 | | 0.041010 | | 3 1 | 3 3 | 33 | | 0.036021 | | 7 5 | 1 2 | 97 | | -0.069770 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240990 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.640057 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.645819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.027267 Printed all double excitations greater than 0.198133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3579 % Double Excitation Contribution (+/-): 33.8815 % / 56.7606 % ||T1||/||T2|| : 0.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.294655 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.598637 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.243844 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.568803 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.339129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.061181 Printed all double excitations greater than 0.190412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1776 % Double Excitation Contribution (+/-): 0.1359 % / 99.6865 % ||T1||/||T2|| : 0.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | -0.020482 | | 1 3 | 8 1 | 61 | | -0.010548 | | 1 3 | 9 1 | 62 | | 0.009301 | | 3 1 | 5 3 | 35 | | 0.021648 | | 4 2 | 1 1 | 46 | | -0.020482 | | 4 2 | 2 1 | 47 | | -0.010548 | | 4 2 | 3 1 | 48 | | -0.009301 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486917 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.486917 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.486917 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.486917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.008428 Printed all double excitations greater than 0.199822 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= 0.268978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183138 4.983446 2 0.254988 6.938589 3 0.272463 7.414103 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= 0.272463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182965 4.978744 2 0.254793 6.933260 3 0.272291 7.409404 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= 0.272291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182974 4.978977 2 0.254801 6.933501 3 0.272299 7.409637 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.924331102298709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8396 % Double Excitation Contribution (+/-): 1.8268 % / 96.3336 % ||T1||/||T2|| : 0.1369 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 | 31 | | 0.100805 | | 3 1 | 2 3 | 32 | | 0.041220 | | 3 1 | 3 3 | 33 | | 0.036245 | | 7 5 | 1 2 | 97 | | -0.065122 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240832 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639896 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.645117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.027126 Printed all double excitations greater than 0.198152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7356 % Double Excitation Contribution (+/-): 33.6923 % / 56.5721 % ||T1||/||T2|| : 0.3284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.300405 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596970 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.244630 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.567246 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.337950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.062404 Printed all double excitations greater than 0.190015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1793 % Double Excitation Contribution (+/-): 0.1355 % / 99.6852 % ||T1||/||T2|| : 0.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | -0.020654 | | 1 3 | 8 1 | 61 | | -0.010572 | | 1 3 | 9 1 | 62 | | 0.009323 | | 3 1 | 5 3 | 35 | | 0.021669 | | 4 2 | 1 1 | 46 | | -0.020654 | | 4 2 | 2 1 | 47 | | -0.010572 | | 4 2 | 3 1 | 48 | | -0.009323 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486708 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.486708 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.486708 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.486708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.008469 Printed all double excitations greater than 0.199821 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= 0.254801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183833 5.002345 2 0.255791 6.960436 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= 0.255791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183785 5.001035 2 0.255742 6.959086 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.940888558660220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8380 % Double Excitation Contribution (+/-): 1.8319 % / 96.3302 % ||T1||/||T2|| : 0.1368 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 | 31 | | 0.101325 | | 3 1 | 2 3 | 32 | | 0.041284 | | 3 1 | 3 3 | 33 | | 0.036310 | | 7 5 | 1 2 | 97 | | -0.064078 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240819 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639843 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.027114 Printed all double excitations greater than 0.198153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8281 % Double Excitation Contribution (+/-): 33.6454 % / 56.5266 % ||T1||/||T2|| : 0.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.301783 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596603 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.244768 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.566857 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.337705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.062700 Printed all double excitations greater than 0.189918 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187169 5.093118 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187014 5.088915 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187021 5.089106 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.009609051321306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8256 % Double Excitation Contribution (+/-): 1.8522 % / 96.3222 % ||T1||/||T2|| : 0.1364 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 | 31 | | 0.103110 | | 3 1 | 2 3 | 32 | | 0.041495 | | 3 1 | 3 3 | 33 | | 0.036531 | | 7 5 | 1 2 | 97 | | -0.059729 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240650 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639726 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.027023 Printed all double excitations greater than 0.198166 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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= 0.344373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2148966465 5.8476352143 2 0.2612522302 7.1090348120 3 0.2783615054 7.5746018714 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.981733627722505 @@ 4 2 -108.935378044047468 @@ 4 3 -108.918268768907225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0266 % Double Excitation Contribution : 99.9734 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.010974 | | 2 3 | 11 1 | 50 | | -0.003494 | | 3 2 | 5 1 | 29 | | -0.010974 | | 3 2 | 11 1 | 35 | | 0.003494 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491869 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491869 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491869 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.003260 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1406 % Double Excitation Contribution : 98.8594 % ||T1||/||T2|| : 0.1074 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 | 40 | | -0.066356 | | 2 3 | 2 1 | 41 | | -0.025991 | | 2 3 | 3 1 | 42 | | -0.021636 | | 3 2 | 1 1 | 25 | | -0.066356 | | 3 2 | 2 1 | 26 | | -0.025991 | | 3 2 | 3 1 | 27 | | -0.021636 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.295739 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.245195 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.584320 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.245195 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.584320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.021360 Printed all double excitations greater than 0.198856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5251 % Double Excitation Contribution : 99.4749 % ||T1||/||T2|| : 0.0727 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 | 40 | | -0.046409 | | 2 3 | 2 1 | 41 | | -0.016138 | | 3 2 | 1 1 | 25 | | -0.046409 | | 3 2 | 2 1 | 26 | | -0.016138 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.625740 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.284794 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.625740 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.284794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.014493 Printed all double excitations greater than 0.199474 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= 0.278362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217333 5.913920 2 0.264227 7.189992 3 0.281082 7.648629 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= 0.281082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217234 5.911246 2 0.264110 7.186808 3 0.280972 7.645630 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= 0.280972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217238 5.911355 2 0.264115 7.186938 3 0.280976 7.645752 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.915654052782770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0266 % Double Excitation Contribution : 99.9734 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.010986 | | 2 3 | 11 1 | 50 | | -0.003495 | | 3 2 | 5 1 | 29 | | -0.010986 | | 3 2 | 11 1 | 35 | | 0.003495 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491861 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491861 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491861 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.003264 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2307 % Double Excitation Contribution : 98.7693 % ||T1||/||T2|| : 0.1116 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 | 40 | | -0.069223 | | 2 3 | 2 1 | 41 | | -0.026712 | | 3 2 | 1 1 | 25 | | -0.069223 | | 3 2 | 2 1 | 26 | | -0.026712 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.292394 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.255752 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.579884 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.255752 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.579884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.022188 Printed all double excitations greater than 0.198765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5119 % Double Excitation Contribution : 99.4881 % ||T1||/||T2|| : 0.0717 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 | 40 | | -0.045892 | | 2 3 | 2 1 | 41 | | -0.015814 | | 3 2 | 1 1 | 25 | | -0.045892 | | 3 2 | 2 1 | 26 | | -0.015814 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.621405 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.295485 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.621405 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.295485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.014310 Printed all double excitations greater than 0.199487 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= 0.264115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217841 5.927750 2 0.264838 7.206604 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= 0.264838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217815 5.927048 2 0.264807 7.205774 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.931822949553705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0266 % Double Excitation Contribution : 99.9734 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.010985 | | 2 3 | 11 1 | 50 | | -0.003495 | | 3 2 | 5 1 | 29 | | -0.010985 | | 3 2 | 11 1 | 35 | | 0.003495 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491860 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491860 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491860 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.003263 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2533 % Double Excitation Contribution : 98.7467 % ||T1||/||T2|| : 0.1127 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 | 40 | | -0.069920 | | 2 3 | 2 1 | 41 | | -0.026892 | | 3 2 | 1 1 | 25 | | -0.069920 | | 3 2 | 2 1 | 26 | | -0.026892 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.291641 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.258511 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.578677 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.258511 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.578677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.022390 Printed all double excitations greater than 0.198743 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219453 5.971625 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219397 5.970092 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.977233411894247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.010996 | | 2 3 | 11 1 | 50 | | -0.003496 | | 3 2 | 5 1 | 29 | | -0.010996 | | 3 2 | 11 1 | 35 | | 0.003496 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491855 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491855 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491855 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.003266 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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= 0.355689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1399512935 3.8082684168 2 0.1925483265 5.2395064916 3 0.2980549278 8.1104871571 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.056678980806751 @@ 4 2 -109.004081947750805 @@ 4 3 -108.898575346421268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2536 % Double Excitation Contribution (+/-): 0.0628 % / 99.6836 % ||T1||/||T2|| : 0.0504 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 | 40 | | 0.031179 | | 2 3 | 5 1 | 44 | | 0.010615 | | 3 2 | 1 1 | 25 | | 0.031179 | | 3 2 | 5 1 | 29 | | 0.010615 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477118 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485644 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477118 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.010071 Printed all double excitations greater than 0.199746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7395 % Double Excitation Contribution (+/-): 0.2078 % / 99.0527 % ||T1||/||T2|| : 0.0863 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 | 40 | | -0.056987 | | 3 2 | 1 1 | 25 | | 0.056987 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.456339 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.500748 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.456339 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.500748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.017199 Printed all double excitations greater than 0.199259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4359 % Double Excitation Contribution (+/-): 11.7866 % / 85.7774 % ||T1||/||T2|| : 0.1580 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 | 40 | | 0.096967 | | 2 3 | 2 1 | 41 | | 0.040328 | | 3 2 | 1 1 | 25 | | -0.096967 | | 3 2 | 2 1 | 26 | | -0.040328 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.356085 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.421899 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.225950 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.198570 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.352465 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.225950 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.198570 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.421899 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.352465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.031215 Printed all double excitations greater than 0.197549 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= 0.298055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142286 3.871786 2 0.195240 5.312738 3 0.300729 8.183242 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= 0.300729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142179 3.868888 2 0.195118 5.309431 3 0.300609 8.179981 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= 0.300609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142184 3.869018 2 0.195123 5.309579 3 0.300614 8.180117 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.896016486420436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2515 % Double Excitation Contribution (+/-): 0.0627 % / 99.6858 % ||T1||/||T2|| : 0.0502 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 | 40 | | 0.031014 | | 2 3 | 5 1 | 44 | | 0.010622 | | 3 2 | 1 1 | 25 | | 0.031014 | | 3 2 | 5 1 | 29 | | 0.010622 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477235 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485544 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477235 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.010031 Printed all double excitations greater than 0.199748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7351 % Double Excitation Contribution (+/-): 0.2029 % / 99.0619 % ||T1||/||T2|| : 0.0861 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 | 40 | | -0.056785 | | 3 2 | 1 1 | 25 | | 0.056785 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.457502 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499926 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.457502 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.017148 Printed all double excitations greater than 0.199264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5960 % Double Excitation Contribution (+/-): 11.7677 % / 85.6363 % ||T1||/||T2|| : 0.1633 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 | 40 | | 0.100574 | | 2 3 | 2 1 | 41 | | 0.041027 | | 3 2 | 1 1 | 25 | | -0.100574 | | 3 2 | 2 1 | 26 | | -0.041027 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.351999 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.420965 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.225713 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.198758 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.354641 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.225713 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.198758 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.420965 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.354641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.032224 Printed all double excitations greater than 0.197387 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= 0.195123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146179 3.977739 2 0.199701 5.434146 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= 0.199701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146013 3.973213 2 0.199511 5.428967 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= 0.199511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146020 3.973403 2 0.199519 5.429181 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.997111542299805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2490 % Double Excitation Contribution (+/-): 0.0624 % / 99.6886 % ||T1||/||T2|| : 0.0500 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 | 40 | | 0.030803 | | 2 3 | 5 1 | 44 | | 0.010642 | | 3 2 | 1 1 | 25 | | 0.030803 | | 3 2 | 5 1 | 29 | | 0.010642 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477559 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485251 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477559 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.009981 Printed all double excitations greater than 0.199751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7296 % Double Excitation Contribution (+/-): 0.1950 % / 99.0754 % ||T1||/||T2|| : 0.0857 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 | 40 | | -0.056514 | | 3 2 | 1 1 | 25 | | 0.056514 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.459479 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.498522 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.459479 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.498522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.017083 Printed all double excitations greater than 0.199269 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147926 4.025258 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147859 4.023436 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.048771731365960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2480 % Double Excitation Contribution (+/-): 0.0623 % / 99.6897 % ||T1||/||T2|| : 0.0499 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 | 40 | | 0.030716 | | 2 3 | 5 1 | 44 | | 0.010654 | | 3 2 | 1 1 | 25 | | 0.030716 | | 3 2 | 5 1 | 29 | | 0.010654 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477637 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485179 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477637 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.009961 Printed all double excitations greater than 0.199752 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.522610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0520744651 -1.4170182772 2 0.0710687350 1.9338786544 3 0.3064875762 8.3399511902 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.248704739353656 @@ 5 2 -109.125561539221223 @@ 5 3 -108.890142698107638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -1.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2410 % Double Excitation Contribution : 3.7590 % ||T1||/||T2|| : 5.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.684179 | | 7 3 | 1 1 | 101 | | -0.684179 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | 0.046718 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.039961 | | 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | 0.046718 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.039961 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.056783 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7420 % Double Excitation Contribution : 3.2580 % ||T1||/||T2|| : 5.4492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.694491 | | 7 3 | 1 1 | 101 | | -0.694491 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073433 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.036100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2120 % Double Excitation Contribution : 6.7880 % ||T1||/||T2|| : 3.7056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.942581 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.062695 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.096820 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.060984 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.060984 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.058871 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.058871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.193093 Printed all double excitations greater than 0.052108 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065295 1.776781 2 0.105336 2.866328 3 0.337439 9.182171 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053118 1.445423 2 0.101424 2.759880 3 0.333325 9.070223 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054804 1.491301 2 0.101959 2.774458 3 0.333876 9.085231 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054580 1.485204 2 0.101888 2.772513 3 0.333804 9.083265 Converged root to diff. 0.000072 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.862826410452996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5787 % Double Excitation Contribution : 3.4213 % ||T1||/||T2|| : 5.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.228502 | | 6 2 | 1 1 | 85 | | -0.667578 | | 7 3 | 1 1 | 101 | | -0.667578 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060292 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5501 % Double Excitation Contribution : 3.4499 % ||T1||/||T2|| : 5.2902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.693404 | | 7 3 | 1 1 | 101 | | -0.693404 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073509 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.037148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7934 % Double Excitation Contribution : 7.2066 % ||T1||/||T2|| : 3.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.921980 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.058194 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103223 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.062699 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.062699 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.064797 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.064797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053690 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123396 3.357782 2 0.125998 3.428576 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118106 3.213839 2 0.123942 3.372620 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118570 3.226467 2 0.124121 3.377501 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118535 3.225510 2 0.124106 3.377091 Converged root to diff. 0.000015 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.072524444469011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5331 % Double Excitation Contribution : 3.4669 % ||T1||/||T2|| : 5.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.355599 | | 6 2 | 1 1 | 85 | | -0.637887 | | 7 3 | 1 1 | 101 | | -0.637887 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060758 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196502 Printed all double excitations greater than 0.037239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3116 % Double Excitation Contribution : 3.6884 % ||T1||/||T2|| : 5.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692173 | | 7 3 | 1 1 | 101 | | -0.692173 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073199 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038410 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119778 3.259333 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119502 3.251825 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119556 3.253280 Converged root to diff. -0.000053 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.077074432235591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5296 % Double Excitation Contribution : 3.4704 % ||T1||/||T2|| : 5.2740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.357785 | | 6 2 | 1 1 | 85 | | -0.637253 | | 7 3 | 1 1 | 101 | | -0.637253 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060740 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037258 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.205193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0111546650 0.3035338752 2 0.0612893794 1.6677688516 3 0.1917404475 5.2175229847 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.185475609251682 @@ 5 2 -109.135340894832510 @@ 5 3 -109.004889826789380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3415 % Double Excitation Contribution (+/-): 0.1498 % / 0.5087 % ||T1||/||T2|| : 12.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691177 | | 7 3 | 1 1 | 101 | | 0.691177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003539 | | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003830 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004322 | | 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003539 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008291 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004776 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003266 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006704 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004354 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008291 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006704 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004776 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003266 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004354 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003830 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004322 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003949 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009935 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003767 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006255 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003247 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005819 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003828 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011271 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003766 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006255 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003247 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005819 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003766 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004776 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004423 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009935 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003767 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011271 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003949 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006617 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004981 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003828 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003516 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011609 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006800 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003446 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007023 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011609 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007023 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003333 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005192 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003949 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003530 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003374 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003604 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008338 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003931 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003333 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013499 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003266 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004347 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005881 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006414 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004383 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003404 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011742 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004891 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005589 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006933 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003687 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011742 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004891 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005589 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004232 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011609 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007023 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003516 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011609 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006800 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003446 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007023 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005192 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003949 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003530 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003374 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003604 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008338 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003333 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003931 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003333 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011742 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004891 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005589 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005881 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006414 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004383 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004347 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003404 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006933 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003687 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005589 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013499 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003266 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011742 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004891 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004232 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006617 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004981 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004776 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.1031 % / 0.5135 % ||T1||/||T2|| : 12.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.700560 | | 7 3 | 1 1 | 101 | | -0.700560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003290 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007189 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005036 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003452 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005644 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003990 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007189 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005644 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005036 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003452 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003990 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003290 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003341 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004409 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.005518 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003986 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005860 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009432 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006378 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003401 | | 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003326 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004944 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005908 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005394 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003398 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009210 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003657 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005860 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003401 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004944 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003398 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003657 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005908 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005394 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005826 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004409 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005518 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003986 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009210 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003341 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009432 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006378 | | 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003326 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003447 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011398 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006622 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003388 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006910 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003835 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003504 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003789 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007162 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003651 | | 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003273 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.007137 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012137 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004979 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003330 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003460 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011433 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004789 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005509 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003513 | | 6 4 1 3 | 12 4 1 1 | 12 76 | (-) 36952 | -0.003145 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004076 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003447 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011398 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006622 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003388 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006910 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003835 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003504 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003789 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007162 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003651 | | 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003273 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003513 | | 5 4 3 2 | 20 3 1 1 | 76 48 | (-) 46592 | 0.003145 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004979 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003330 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003460 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005509 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.007137 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012137 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011433 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004789 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004076 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005721 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005567 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (+) 55617 | 0.003143 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003820 | | 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003163 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008791 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005693 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005530 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006097 | | 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003308 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005721 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005567 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (+) 56737 | -0.003143 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003820 | | 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003163 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005826 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008791 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005693 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005530 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006097 | | 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.003141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.1345 % / 0.7756 % ||T1||/||T2|| : 10.4342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.953875 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022775 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011177 0.304136 2 0.062129 1.690617 3 0.192165 5.229080 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011177 0.304135 2 0.062104 1.689929 3 0.192152 5.228730 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -109.004477965681701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.1496 % / 0.5085 % ||T1||/||T2|| : 12.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691089 | | 7 3 | 1 1 | 101 | | 0.691089 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003541 | | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003833 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004326 | | 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003541 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008306 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004774 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003265 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006718 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004362 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008306 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006718 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004774 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003265 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004362 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003833 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004326 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003944 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009922 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003761 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006236 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005821 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003831 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011258 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003764 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006236 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005821 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003764 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004769 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004419 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009922 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003761 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011258 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003944 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006605 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004974 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003831 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003512 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011605 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006799 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003446 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007021 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011605 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007021 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003336 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005197 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003952 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003529 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003372 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003602 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008341 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003929 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003336 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013505 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003266 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004347 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005871 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006406 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004375 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003403 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011738 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004890 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005588 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006929 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003685 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011738 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004890 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005588 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004232 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011605 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007021 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003512 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011605 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006799 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003446 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007021 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005197 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003952 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003529 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003372 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003602 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008341 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003336 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003929 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003336 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011738 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004890 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005588 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005871 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006406 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004375 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004347 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003403 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006929 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003685 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005588 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013505 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003266 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011738 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004890 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004232 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006605 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004974 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004769 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3831 % Double Excitation Contribution (+/-): 0.1028 % / 0.5142 % ||T1||/||T2|| : 12.6922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.700536 | | 7 3 | 1 1 | 101 | | -0.700536 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003295 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007221 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005044 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003457 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005663 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004008 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007221 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005663 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005044 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003457 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004008 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003295 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003333 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004567 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.005607 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004062 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005814 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009438 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006378 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003399 | | 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003325 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004946 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005907 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005392 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003381 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009191 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003655 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005814 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003399 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004946 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003381 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003655 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005907 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005392 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005790 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004567 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005607 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004062 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009191 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003333 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009438 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006378 | | 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003325 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003446 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011397 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006622 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003389 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006911 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003836 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003500 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003790 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007164 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003655 | | 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003275 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.007087 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012130 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004988 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003335 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003461 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011432 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004789 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005510 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003514 | | 6 4 1 3 | 12 4 1 1 | 12 76 | (-) 36952 | -0.003144 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004078 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003446 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011397 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006622 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003389 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006911 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003836 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003500 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003790 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007164 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003655 | | 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003275 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003514 | | 5 4 3 2 | 20 3 1 1 | 76 48 | (-) 46592 | 0.003144 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004988 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003335 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003461 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005510 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.007087 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012130 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011432 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004789 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004078 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005722 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005568 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (+) 55617 | 0.003144 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003821 | | 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003165 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008788 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005692 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005531 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006098 | | 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003309 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005722 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005568 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (+) 56737 | -0.003144 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003821 | | 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003165 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005790 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008788 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005692 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005531 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006098 | | 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0895 % Double Excitation Contribution (+/-): 0.1344 % / 0.7761 % ||T1||/||T2|| : 10.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.953751 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022819 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019084 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.062104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011376 0.309549 2 0.069249 1.884366 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.069249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011359 0.309081 2 0.068905 1.875004 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011359 0.309089 2 0.068922 1.875456 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.127708541009810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.1480 % / 0.5063 % ||T1||/||T2|| : 12.3223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690304 | | 7 3 | 1 1 | 101 | | 0.690304 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003566 | | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003879 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004351 | | 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003566 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008452 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004782 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003259 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006803 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004416 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008452 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006803 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004782 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003259 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004416 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003879 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004351 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003914 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009884 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003733 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006002 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005842 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003856 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011218 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003743 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006002 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005842 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003743 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004722 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004392 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009884 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003733 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011218 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003914 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006497 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004918 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003856 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003474 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011556 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006774 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003436 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007007 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011556 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007007 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003353 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005239 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003979 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003510 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003337 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003582 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008358 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003899 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003353 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013392 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003242 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004325 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005765 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006337 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004330 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003397 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011693 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004880 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005579 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006898 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003677 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011693 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004880 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005579 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004225 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011556 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007007 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003474 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011556 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006774 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003436 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007007 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005239 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003979 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003510 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003337 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003582 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008358 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003353 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003899 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003353 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011693 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004880 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005579 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005765 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006337 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004330 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004325 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003397 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006898 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003677 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005579 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013392 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003242 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011693 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004880 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004225 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006497 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004918 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004722 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.1003 % / 0.5206 % ||T1||/||T2|| : 12.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.700327 | | 7 3 | 1 1 | 101 | | -0.700327 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003351 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007492 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005113 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003498 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005807 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004150 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007492 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005807 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005113 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003498 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004150 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003351 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003283 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005841 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.006319 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004653 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005372 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009496 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006377 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003390 | | 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003310 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004954 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005909 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005376 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003247 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009086 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003640 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005372 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003390 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004954 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003247 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003640 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005909 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005376 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005456 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005841 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006319 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004653 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009086 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003283 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009496 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006377 | | 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003310 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003450 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011385 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006627 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003395 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006915 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003841 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003462 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003800 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007184 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003682 | | 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003282 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006634 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012171 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005059 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003379 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003465 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011416 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004788 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005514 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003520 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004088 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003450 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011385 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006627 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003395 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006915 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003841 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003462 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003800 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007184 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003682 | | 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003282 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003520 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005059 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003379 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003465 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005514 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006634 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012171 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011416 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004788 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004088 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005726 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005571 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003824 | | 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003173 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008771 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005684 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005528 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006098 | | 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003312 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005726 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005571 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003824 | | 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003173 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005456 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008771 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005684 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005528 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006098 | | 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003152 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.011359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011461 0.311876 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.011461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.011461 0.311874 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.185169113303203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3476 % Double Excitation Contribution (+/-): 0.1473 % / 0.5051 % ||T1||/||T2|| : 12.3403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690004 | | 7 3 | 1 1 | 101 | | 0.690004 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003573 | | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003897 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004355 | | 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003573 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008504 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004785 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003258 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006834 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004437 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008504 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006834 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004785 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003258 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004437 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003897 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004355 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003899 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009861 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003718 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005904 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005848 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003864 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011194 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003731 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005904 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005848 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003731 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004700 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004378 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009861 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003718 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011194 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003899 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006449 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004893 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003864 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003460 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011535 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006764 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003432 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007001 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011535 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007001 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003357 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005252 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003987 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003502 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003324 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003575 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008362 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003886 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003357 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013340 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004311 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005720 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006310 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004309 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003392 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011675 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004876 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005575 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006884 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003672 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011675 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004876 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005575 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004222 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011535 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007001 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003460 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011535 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006764 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003432 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007001 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005252 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003987 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003502 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003324 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003575 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008362 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003357 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003886 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003357 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011675 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004876 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005575 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005720 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006310 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004309 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004311 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003392 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006884 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003672 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005575 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013340 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011675 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004876 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004222 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006449 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004893 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004700 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003231 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1050236699 2.8578394335 2 0.1998868015 5.4391965536 3 0.4547135521 12.3733851710 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.091606604334174 @@ 6 2 -108.996743472779130 @@ 6 3 -108.741916722184087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4401 % Double Excitation Contribution : 3.5599 % ||T1||/||T2|| : 5.2048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.976884 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056723 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.057454 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196408 Printed all double excitations greater than 0.037736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4335 % Double Excitation Contribution : 3.5665 % ||T1||/||T2|| : 5.1999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.968408 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055544 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049165 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.048120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8692 % Double Excitation Contribution : 65.1308 % ||T1||/||T2|| : 0.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.569296 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.251643 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.596326 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | -0.175967 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.362822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.118100 Printed all double excitations greater than 0.161407 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113548 3.089805 2 0.207607 5.649282 3 0.459203 12.495541 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113038 3.075912 2 0.207137 5.636477 3 0.458924 12.487955 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113068 3.076731 2 0.207164 5.637231 3 0.458945 12.488540 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.737684851248105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2818 % Double Excitation Contribution : 3.7182 % ||T1||/||T2|| : 5.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.975992 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058119 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.062999 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3931 % Double Excitation Contribution : 3.6069 % ||T1||/||T2|| : 5.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.967863 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055228 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049771 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.047698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9221 % Double Excitation Contribution : 64.0779 % ||T1||/||T2|| : 0.7487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.577644 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.246437 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.591111 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | -0.174229 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.362819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.119870 Printed all double excitations greater than 0.160097 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134651 3.664029 2 0.227782 6.198257 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133290 3.626999 2 0.226438 6.161678 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133376 3.629340 2 0.226526 6.164087 Converged root to diff. -0.000089 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.970104230420674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8243 % Double Excitation Contribution : 4.1757 % ||T1||/||T2|| : 4.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.973319 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061396 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076496 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.041841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2739 % Double Excitation Contribution : 3.7261 % ||T1||/||T2|| : 5.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.966220 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054161 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.050898 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.046369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038606 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139115 3.785515 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138787 3.776581 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138805 3.777068 Converged root to diff. -0.000018 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.057825560825634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6897 % Double Excitation Contribution : 4.3103 % ||T1||/||T2|| : 4.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.972498 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062203 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.079987 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.043040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041522 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.538003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0742437758 2.0202759077 2 0.1692861481 4.6065104179 3 0.4780796348 13.0092086258 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.122386498486591 @@ 6 2 -109.027344126137919 @@ 6 3 -108.718550639447145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0520 % Double Excitation Contribution (+/-): 0.1897 % / 0.7584 % ||T1||/||T2|| : 10.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.981663 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025464 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.021318 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | -0.020031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0758 % Double Excitation Contribution (+/-): 0.1318 % / 0.7924 % ||T1||/||T2|| : 10.3538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.970477 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028767 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.027336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2161 % Double Excitation Contribution (+/-): 8.1592 % / 74.6248 % ||T1||/||T2|| : 0.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.150432 | | 5 2 | 2 1 | 50 | | -0.112503 | | 6 1 | 1 2 | 17 | | -0.345319 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.631740 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.219861 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.494764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.082984 Printed all double excitations greater than 0.181971 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080395 2.187670 2 0.174843 4.757719 3 0.483219 13.149045 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079909 2.174442 2 0.174404 4.745761 3 0.482804 13.137756 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079947 2.175477 2 0.174438 4.746698 3 0.482843 13.138824 Converged root to diff. -0.000039 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.713787346598622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0412 % Double Excitation Contribution (+/-): 0.1849 % / 0.7740 % ||T1||/||T2|| : 10.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.981322 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025100 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.022609 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.019630 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | -0.019969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0748 % Double Excitation Contribution (+/-): 0.1299 % / 0.7953 % ||T1||/||T2|| : 10.3484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.970049 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028606 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.027208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7750 % Double Excitation Contribution (+/-): 7.4581 % / 71.7669 % ||T1||/||T2|| : 0.5121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.153038 | | 5 2 | 2 1 | 50 | | -0.114436 | | 6 1 | 1 2 | 17 | | -0.394068 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.610461 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.209637 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.498486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.091159 Printed all double excitations greater than 0.178017 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100712 2.740508 2 0.194191 5.284198 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099740 2.714062 2 0.193236 5.258216 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099787 2.715332 2 0.193281 5.259439 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -109.003349435970549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.1684 % / 0.8350 % ||T1||/||T2|| : 9.9331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.979978 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023642 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.026765 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.022343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0705 % Double Excitation Contribution (+/-): 0.1233 % / 0.8062 % ||T1||/||T2|| : 10.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.968366 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027843 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.026557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019283 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104071 2.831903 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103891 2.827025 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103899 2.827229 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.092731508880718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.1650 % / 0.8476 % ||T1||/||T2|| : 9.8873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.979664 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023307 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027505 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.022846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020125 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1050236699 2.8578394335 2 0.1998868015 5.4391965536 3 0.4547135521 12.3733851710 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.091606604334189 @@ 7 2 -108.996743472779144 @@ 7 3 -108.741916722184101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4401 % Double Excitation Contribution : 3.5599 % ||T1||/||T2|| : 5.2048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.976884 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056723 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.057454 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196408 Printed all double excitations greater than 0.037736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4335 % Double Excitation Contribution : 3.5665 % ||T1||/||T2|| : 5.1999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.968408 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055544 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049165 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.048120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8692 % Double Excitation Contribution : 65.1308 % ||T1||/||T2|| : 0.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.569296 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.596326 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.251643 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.175967 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.362822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.118100 Printed all double excitations greater than 0.161407 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113548 3.089805 2 0.207607 5.649282 3 0.459203 12.495541 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113038 3.075912 2 0.207137 5.636477 3 0.458924 12.487955 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113068 3.076731 2 0.207164 5.637231 3 0.458945 12.488540 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.737684851248119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2818 % Double Excitation Contribution : 3.7182 % ||T1||/||T2|| : 5.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.975992 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058119 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.062999 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3931 % Double Excitation Contribution : 3.6069 % ||T1||/||T2|| : 5.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.967863 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055228 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049771 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.047698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9221 % Double Excitation Contribution : 64.0779 % ||T1||/||T2|| : 0.7487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.577644 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.591111 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.246437 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.174229 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.362819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.119870 Printed all double excitations greater than 0.160097 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134651 3.664029 2 0.227782 6.198257 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133290 3.626999 2 0.226438 6.161678 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133376 3.629340 2 0.226526 6.164087 Converged root to diff. -0.000089 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.970104230420674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8243 % Double Excitation Contribution : 4.1757 % ||T1||/||T2|| : 4.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.973319 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061396 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076496 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.041841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2739 % Double Excitation Contribution : 3.7261 % ||T1||/||T2|| : 5.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.966220 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054161 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.050898 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.046369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038606 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139115 3.785515 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138787 3.776581 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138805 3.777068 Converged root to diff. -0.000018 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.057825560825634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6897 % Double Excitation Contribution : 4.3103 % ||T1||/||T2|| : 4.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.972498 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062203 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.079987 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.043040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041522 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.538003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0742437758 2.0202759077 2 0.1692861481 4.6065104179 3 0.4780796348 13.0092086258 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.122386498486591 @@ 7 2 -109.027344126137919 @@ 7 3 -108.718550639447145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0520 % Double Excitation Contribution (+/-): 0.1897 % / 0.7584 % ||T1||/||T2|| : 10.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.981663 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025464 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.021318 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | -0.020031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0758 % Double Excitation Contribution (+/-): 0.1318 % / 0.7924 % ||T1||/||T2|| : 10.3538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.970477 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028767 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.027336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2161 % Double Excitation Contribution (+/-): 8.1592 % / 74.6248 % ||T1||/||T2|| : 0.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.150432 | | 5 3 | 2 1 | 58 | | -0.112503 | | 7 1 | 1 2 | 17 | | -0.345319 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.631740 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.219861 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.494764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.082984 Printed all double excitations greater than 0.181971 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080395 2.187670 2 0.174843 4.757719 3 0.483219 13.149045 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079909 2.174442 2 0.174404 4.745761 3 0.482804 13.137756 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079947 2.175477 2 0.174438 4.746698 3 0.482843 13.138824 Converged root to diff. -0.000039 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.713787346598636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0412 % Double Excitation Contribution (+/-): 0.1849 % / 0.7740 % ||T1||/||T2|| : 10.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.981322 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025100 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.019630 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.022609 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | -0.019969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0748 % Double Excitation Contribution (+/-): 0.1299 % / 0.7953 % ||T1||/||T2|| : 10.3484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.970049 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028606 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.027208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7750 % Double Excitation Contribution (+/-): 7.4581 % / 71.7669 % ||T1||/||T2|| : 0.5121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.153038 | | 5 3 | 2 1 | 58 | | -0.114436 | | 7 1 | 1 2 | 17 | | -0.394068 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.610461 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.209637 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.498486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.091159 Printed all double excitations greater than 0.178017 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100712 2.740508 2 0.194191 5.284198 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099740 2.714062 2 0.193236 5.258216 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099787 2.715332 2 0.193281 5.259439 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -109.003349435970549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.1684 % / 0.8350 % ||T1||/||T2|| : 9.9331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.979978 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023642 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.022343 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.026765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0705 % Double Excitation Contribution (+/-): 0.1233 % / 0.8062 % ||T1||/||T2|| : 10.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.968366 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027843 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.026557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019283 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104071 2.831903 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103891 2.827025 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103899 2.827229 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.092731508880732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.1650 % / 0.8476 % ||T1||/||T2|| : 9.8873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.979664 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023307 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.022846 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020125 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.670505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0010325501 0.0280971162 2 0.0323087631 0.8791661663 3 0.6054534604 16.4752267309 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.195597724207147 @@ 8 2 -109.164321511151641 @@ 8 3 -108.591176813906245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution : 2.2225 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.698067 | | 7 2 | 1 1 | 25 | | 0.698067 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006390 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006390 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.008270 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006104 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.007724 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006016 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010424 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007204 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006140 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011006 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011006 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011296 | | 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006269 | | 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006075 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010424 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007204 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006140 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011006 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011006 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011296 | | 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006269 | | 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006075 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.007724 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006016 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008270 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006104 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020808 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013082 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020808 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013082 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007315 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006236 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007822 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006918 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006836 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013205 | | 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006278 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021546 | | 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006278 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021546 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009291 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010474 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009291 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010474 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007436 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020808 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013082 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020808 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013082 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007315 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006236 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007822 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006918 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006836 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013205 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021546 | | 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006278 | | 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006278 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010474 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009291 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010474 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021546 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009291 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007436 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010424 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007204 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.020533 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008617 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.007900 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011006 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012040 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008267 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012585 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009002 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010313 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.007839 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006140 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008356 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.024624 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006837 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011296 | | 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006269 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007021 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006787 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.021233 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006935 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011006 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006284 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006634 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007155 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006815 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010424 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007204 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.021233 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006935 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011006 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010313 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.007839 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006140 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.024624 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006837 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011296 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.020533 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008617 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.007900 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011006 | | 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006269 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007021 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012585 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008356 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006284 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006787 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006634 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012040 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008267 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009002 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007155 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.005963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7504 % Double Excitation Contribution : 3.2496 % ||T1||/||T2|| : 5.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694864 | | 7 2 | 1 1 | 25 | | 0.694864 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072729 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7867 % Double Excitation Contribution : 31.2133 % ||T1||/||T2|| : 1.4845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.582346 | | 7 2 | 2 1 | 26 | | 0.582347 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.223876 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.135828 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.135829 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.223876 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.226054 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.226054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.165875 Printed all double excitations greater than 0.111738 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022600 0.614979 2 0.051681 1.406319 3 0.610145 16.602894 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021206 0.577052 2 0.050425 1.372139 3 0.609823 16.594136 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021300 0.579607 2 0.050511 1.374461 3 0.609844 16.594697 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.586786361875610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8630 % Double Excitation Contribution : 2.1370 % ||T1||/||T2|| : 6.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.698193 | | 7 2 | 1 1 | 25 | | 0.698193 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006589 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006589 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.008817 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006272 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008105 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006159 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010526 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007253 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006189 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010873 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010873 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011407 | | 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006313 | | 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006181 | | 1 3 5 2 | 24 12 2 1 | 167 36 | 6117 | -0.005898 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010526 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007253 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006189 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010873 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010873 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011407 | | 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006313 | | 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006181 | | 7 2 3 3 | 12 4 1 1 | 112 43 | 7252 | 0.005898 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008105 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006159 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008817 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006272 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021007 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013170 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021007 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013170 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007388 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006265 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007760 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006830 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006908 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013365 | | 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | -0.005960 | | 2 3 5 1 | 12 2 2 3 | 111 32 | 15545 | 0.005960 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.006333 | | 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006283 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021734 | | 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006283 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021734 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009346 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010552 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009346 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010552 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007497 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021007 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013170 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021007 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013170 | | 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | 0.005960 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007388 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006265 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007760 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006830 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006908 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013365 | | 3 2 5 1 | 4 2 2 3 | 103 32 | 28305 | 0.005960 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021734 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.006333 | | 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006283 | | 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006283 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010552 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009346 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010552 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021734 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009346 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007497 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010526 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007253 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.015642 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010873 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012350 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008325 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013062 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009092 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009817 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.006920 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006189 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008438 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.023049 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006458 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011407 | | 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006313 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007047 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006928 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.017349 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010873 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006359 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006661 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007348 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006846 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010526 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007253 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.017349 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010873 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009817 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.006920 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006189 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.023049 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006458 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011407 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.015642 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010873 | | 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006313 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007047 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013062 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008438 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006359 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006928 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006661 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012350 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008325 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009092 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007348 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.005847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7784 % Double Excitation Contribution : 3.2216 % ||T1||/||T2|| : 5.4809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694821 | | 7 2 | 1 1 | 25 | | 0.694821 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073128 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.035898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6896 % Double Excitation Contribution : 31.3104 % ||T1||/||T2|| : 1.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.581742 | | 7 2 | 2 1 | 26 | | 0.581742 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.227364 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.135099 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.135099 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.227364 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.225973 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.225973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.165758 Printed all double excitations greater than 0.111911 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.050511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107909 2.936367 2 0.130115 3.540597 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100933 2.746518 2 0.123582 3.362850 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101542 2.763105 2 0.124153 3.378362 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101491 2.761718 2 0.124103 3.377009 Converged root to diff. 0.000050 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.072527478124698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6360 % Double Excitation Contribution : 2.3640 % ||T1||/||T2|| : 6.4266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.696276 | | 7 2 | 1 1 | 25 | | 0.696276 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007939 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008448 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007939 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008448 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007610 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007610 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011206 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006989 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009702 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006757 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010849 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007404 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006370 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022500 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009426 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010240 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010404 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016430 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012594 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.009828 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010404 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011752 | | 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006456 | | 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006547 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010849 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007404 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006370 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016430 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012594 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.009828 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010404 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022500 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009426 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010240 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010404 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011752 | | 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006456 | | 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006547 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009702 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006757 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011206 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006989 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021645 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013471 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021645 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013471 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007651 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006343 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007302 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006263 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.007125 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013957 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.009161 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006459 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006459 | | 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006233 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022318 | | 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006233 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022318 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009523 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010830 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009523 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010830 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007703 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021645 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013471 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021645 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013471 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007651 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006343 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007302 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006263 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.007125 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013957 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022318 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.009161 | | 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006233 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006459 | | 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006233 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006459 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010830 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009523 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010830 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022318 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009523 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007703 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010849 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007404 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010404 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013398 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008419 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014902 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009416 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007036 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006370 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008651 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015506 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011752 | | 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006456 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007034 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007393 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.008971 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010404 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006542 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006677 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.008056 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006884 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010849 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007404 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.008971 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010404 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007036 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006370 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015506 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011752 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010404 | | 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006456 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007034 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014902 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008651 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006542 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007393 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006677 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013398 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008419 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009416 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.008056 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.006150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3117 % Double Excitation Contribution : 3.6883 % ||T1||/||T2|| : 5.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.692174 | | 7 2 | 1 1 | 25 | | 0.692174 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073200 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038410 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103551 2.817774 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103370 2.812832 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103385 2.813259 Converged root to diff. -0.000016 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.093244904422889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6196 % Double Excitation Contribution : 2.3804 % ||T1||/||T2|| : 6.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.696180 | | 7 2 | 1 1 | 25 | | 0.696180 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008053 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008510 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008053 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008510 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007636 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007636 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011268 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007005 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009741 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006770 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010854 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007406 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006373 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.023014 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009678 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010450 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010394 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016828 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012819 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.010011 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010394 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011757 | | 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006458 | | 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006555 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010854 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007406 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006373 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016828 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012819 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.010011 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010394 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.023014 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009678 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010450 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010394 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011757 | | 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006458 | | 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006555 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009741 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006770 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011268 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007005 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021654 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013476 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021654 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013476 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007656 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006343 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007282 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006240 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.007127 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013968 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.009238 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006490 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006490 | | 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006230 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022324 | | 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006230 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022324 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009525 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010835 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009525 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010835 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007704 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021654 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013476 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021654 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013476 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007656 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006343 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007282 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006240 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.007127 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013968 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022324 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.009238 | | 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006230 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006490 | | 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006230 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006490 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010835 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009525 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010835 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022324 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009525 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007704 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010854 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007406 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010394 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013418 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008417 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014944 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009422 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.006956 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006373 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008652 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015307 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011757 | | 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006458 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007029 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007401 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009202 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010394 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006542 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006674 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.008072 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006882 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010854 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007406 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009202 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010394 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.006956 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006373 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015307 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011757 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010394 | | 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006458 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007029 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014944 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008652 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006542 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007401 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006674 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013418 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008417 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009422 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.008072 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.006171 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.674480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0065521438 0.1782929015 2 0.0395503235 1.0762190479 3 0.5887084462 16.0195717164 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.190078130488089 @@ 8 2 -109.157079950775056 @@ 8 3 -108.607921828086717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.1247 % / 0.4960 % ||T1||/||T2|| : 12.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.701741 | | 7 2 | 1 1 | 25 | | 0.701741 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.005128 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004476 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.005128 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004476 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004545 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004545 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005060 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003510 | | 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003251 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006268 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008155 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006268 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003853 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003684 | | 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003251 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005060 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003510 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011292 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006832 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003359 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006519 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003324 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003765 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003701 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003686 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003357 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006960 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003208 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003384 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.010391 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011488 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004354 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003443 | | 5 4 2 2 | 22 6 1 1 | 70 51 | (-) 17670 | 0.003177 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003930 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005482 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003400 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011361 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004762 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005439 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003959 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003359 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006519 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003324 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011292 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006832 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003208 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003765 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003701 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003686 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003357 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006960 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003384 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011361 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004354 | | 7 1 1 2 | 14 14 3 1 | 46 59 | (-) 31326 | -0.003177 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003400 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003443 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004762 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005439 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.010391 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011488 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003930 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005482 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003959 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005627 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005471 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003768 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003737 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005789 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003658 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006793 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004837 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004230 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003283 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004276 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.009113 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006012 | | 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003263 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003706 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012202 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.003589 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003381 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003991 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003563 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005627 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005471 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003768 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012202 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003589 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004230 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003283 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.009113 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006012 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008155 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003737 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003853 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003684 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005789 | | 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003263 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003706 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006793 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004276 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003381 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003658 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004837 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003991 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9647 % Double Excitation Contribution (+/-): 0.1380 % / 0.8973 % ||T1||/||T2|| : 9.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.701511 | | 7 2 | 1 1 | 25 | | 0.701511 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.038337 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.038337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5483 % Double Excitation Contribution (+/-): 0.8565 % / 93.5952 % ||T1||/||T2|| : 0.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | -0.132105 | | 7 2 | 2 1 | 26 | | -0.132105 | | 8 1 | 1 3 | 17 | | -0.127854 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.659826 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.659826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.047110 Printed all double excitations greater than 0.194373 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022766 0.619494 2 0.055164 1.501090 3 0.595778 16.211932 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021606 0.587934 2 0.054036 1.470404 3 0.595224 16.196864 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021692 0.590276 2 0.054121 1.472699 3 0.595266 16.198013 Converged root to diff. -0.000042 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.601364234211459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3877 % Double Excitation Contribution (+/-): 0.1185 % / 0.4939 % ||T1||/||T2|| : 12.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.701496 | | 7 2 | 1 1 | 25 | | 0.701496 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.005660 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004782 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003169 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.005660 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004782 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003169 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004667 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003223 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004667 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003223 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005190 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003552 | | 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003265 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007653 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003564 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007556 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007653 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003643 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003509 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003564 | | 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003265 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005190 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003552 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011342 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006858 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003390 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006553 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003343 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003787 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003658 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003716 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003374 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007020 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003225 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003466 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009571 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011701 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004521 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003465 | | 5 4 2 2 | 22 6 1 1 | 70 51 | (-) 17670 | 0.003173 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003667 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005502 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003420 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011402 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004774 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005462 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003995 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003390 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006553 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003343 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011342 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006858 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003225 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003787 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003658 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003716 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003374 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007020 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003466 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011402 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004521 | | 7 1 1 2 | 14 14 3 1 | 46 59 | (-) 31326 | -0.003173 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003420 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003465 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004774 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005462 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.009571 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011701 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003667 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005502 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003995 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005660 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005505 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003785 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005757 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003726 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006884 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004870 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004044 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004269 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.008282 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006044 | | 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003277 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003701 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010762 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003398 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004040 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003565 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005660 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005505 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003785 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010762 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004044 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.008282 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006044 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007556 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003643 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003509 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005757 | | 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003277 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003701 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006884 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004269 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003398 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003726 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004870 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004040 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.003130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9668 % Double Excitation Contribution (+/-): 0.1319 % / 0.9013 % ||T1||/||T2|| : 9.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.701284 | | 7 2 | 1 1 | 25 | | 0.701284 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.038213 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.038213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7752 % Double Excitation Contribution (+/-): 0.8565 % / 93.3683 % ||T1||/||T2|| : 0.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | -0.135107 | | 7 2 | 2 1 | 26 | | -0.135107 | | 8 1 | 1 3 | 17 | | -0.130032 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.658368 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.658368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.048063 Printed all double excitations greater than 0.194139 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069641 1.895020 2 0.102151 2.779660 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067218 1.829091 2 0.099644 2.711465 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067345 1.832556 2 0.099775 2.715027 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067339 1.832376 2 0.099769 2.714841 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.096861701707681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3800 % Double Excitation Contribution (+/-): 0.1009 % / 0.5190 % ||T1||/||T2|| : 12.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.700381 | | 7 2 | 1 1 | 25 | | 0.700381 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.007428 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005773 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004115 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.007428 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005773 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004115 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003338 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005098 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003488 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003338 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005098 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003488 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005514 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003654 | | 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003243 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011609 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005265 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005441 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005542 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011609 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005265 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005441 | | 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003243 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005514 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003654 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011390 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006915 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003450 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006627 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003394 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003840 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003472 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003798 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003403 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007179 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003280 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003675 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006747 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012167 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005044 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003368 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003519 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005529 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003464 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011422 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004788 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005514 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004086 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003450 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006627 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003394 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011390 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006915 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003280 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003840 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003472 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003798 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003403 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007179 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003675 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011422 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005044 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003368 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003464 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003519 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004788 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005514 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006747 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012167 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005529 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004086 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005725 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005571 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003823 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005686 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003852 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007009 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004952 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003282 | | 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003171 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004181 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005480 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006098 | | 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003312 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003644 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006289 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003394 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004116 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003533 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005725 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005571 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003823 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006289 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003282 | | 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | 0.003171 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005480 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006098 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005542 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005686 | | 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003312 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003644 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007009 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004181 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003394 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003852 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004952 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004116 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.003150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9531 % Double Excitation Contribution (+/-): 0.1149 % / 0.9320 % ||T1||/||T2|| : 9.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.700272 | | 7 2 | 1 1 | 25 | | 0.700272 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036993 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020464 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068994 1.877433 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068915 1.875262 Converged root to diff. 0.000080 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.127715649598557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3790 % Double Excitation Contribution (+/-): 0.1004 % / 0.5207 % ||T1||/||T2|| : 12.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.700327 | | 7 2 | 1 1 | 25 | | 0.700327 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.007494 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005812 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004152 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.007494 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005812 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004152 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003350 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005113 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003499 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003350 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005113 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003499 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005520 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003656 | | 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003238 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003194 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011741 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005348 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005509 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005466 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011741 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005348 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005509 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003194 | | 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003238 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005520 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003656 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011387 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006916 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003451 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006628 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003395 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003842 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003466 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003800 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003403 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007184 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003283 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003680 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006637 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012165 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005063 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003376 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003520 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005529 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011418 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004788 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005515 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004089 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003451 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006628 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003395 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011387 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006916 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003283 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003842 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003466 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003800 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003403 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007184 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003680 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011418 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005063 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003376 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003520 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004788 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005515 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006637 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012165 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005529 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004089 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005726 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005571 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003824 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005685 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003853 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007006 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004955 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003244 | | 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003174 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004176 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005377 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006099 | | 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003313 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003640 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006113 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003390 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004114 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003530 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005726 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005571 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003824 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006113 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003244 | | 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | 0.003174 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005377 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006099 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005466 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005685 | | 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003313 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003640 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007006 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004176 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003390 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003853 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004955 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004114 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003152 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4858660686 Total MP2 energy: -109.3049276158 Total CC2 energy: -109.3916184704 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5414751 | 14.73429 | 118840.057 | 79.57 | | ^1Ag | 2 | 0.5503877 | 14.97681 | 120796.138 | 86.46 | | ^1Ag | 3 | 0.5881435 | 16.00420 | 129082.583 | 57.26 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5004631 | 13.61829 | 109838.953 | 93.68 | | ^3Ag | 2 | 0.5405066 | 14.70793 | 118627.476 | 96.01 | | ^3Ag | 3 | 0.6101230 | 16.60229 | 133906.509 | 86.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4441302 | 12.08540 | 97475.311 | 70.11 | | ^1B3u | 2 | 0.5893112 | 16.03597 | 129338.861 | 93.18 | | ^1B3u | 3 | 0.6342726 | 17.25943 | 139206.733 | 87.88 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4071873 | 11.08013 | 89367.287 | 92.46 | | ^3B3u | 2 | 0.5739114 | 15.61692 | 125958.998 | 97.76 | | ^3B3u | 3 | 0.6186665 | 16.83477 | 135781.596 | 93.84 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4441302 | 12.08540 | 97475.316 | 70.11 | | ^1B2u | 2 | 0.5893113 | 16.03597 | 129338.869 | 93.18 | | ^1B2u | 3 | 0.6342723 | 17.25943 | 139206.679 | 87.88 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4071856 | 11.08008 | 89366.898 | 92.46 | | ^3B2u | 2 | 0.5739114 | 15.61692 | 125958.984 | 97.76 | | ^3B2u | 3 | 0.6186669 | 16.83478 | 135781.684 | 93.84 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6073634 | 16.52720 | 133300.862 | 50.58 | | ^1B1g | 2 | 0.6160613 | 16.76388 | 135209.824 | 51.32 | | ^1B1g | 3 | 0.7419814 | 20.19034 | 162846.085 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6147286 | 16.72762 | 134917.329 | 82.55 | | ^3B1g | 2 | 0.6150870 | 16.73737 | 134996.000 | 79.89 | | ^3B1g | 3 | 0.7425115 | 20.20477 | 162962.439 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3172913 | 8.63394 | 69637.393 | 96.19 | | ^1B1u | 2 | 0.3490478 | 9.49807 | 76607.127 | 94.62 | | ^1B1u | 3 | 0.4088468 | 11.12529 | 89731.490 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1862648 | 5.06852 | 40880.400 | 99.13 | | ^3B1u | 2 | 0.2388869 | 6.50044 | 52429.607 | 99.09 | | ^3B1u | 3 | 0.3168168 | 8.62102 | 69533.244 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2697304 | 7.33974 | 59198.969 | 92.90 | | ^1B2g | 2 | 0.4026606 | 10.95695 | 88373.792 | 96.53 | | ^1B2g | 3 | 0.6073178 | 16.52596 | 133290.842 | 78.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2359408 | 6.42028 | 51783.019 | 98.04 | | ^3B2g | 2 | 0.3615073 | 9.83711 | 79341.670 | 98.98 | | ^3B2g | 3 | 0.6022469 | 16.38797 | 132177.919 | 94.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2697304 | 7.33974 | 59198.969 | 92.90 | | ^1B3g | 2 | 0.4026606 | 10.95695 | 88373.792 | 96.53 | | ^1B3g | 3 | 0.6073178 | 16.52596 | 133290.842 | 78.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2359408 | 6.42028 | 51783.019 | 98.04 | | ^3B3g | 2 | 0.3615073 | 9.83711 | 79341.670 | 98.98 | | ^3B3g | 3 | 0.6022469 | 16.38797 | 132177.919 | 94.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2839576 | 7.72688 | 62321.495 | 96.84 | | ^1Au | 2 | 0.3172915 | 8.63394 | 69637.444 | 96.19 | | ^1Au | 3 | 0.7554787 | 20.55762 | 165808.409 | 89.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2388846 | 6.50038 | 52429.104 | 99.09 | | ^3Au | 2 | 0.2803328 | 7.62824 | 61525.935 | 98.81 | | ^3Au | 3 | 0.7543348 | 20.52649 | 165557.352 | 97.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8501433244 2 ^1Ag -108.8412307656 3 ^1Ag -108.8034749432 1 ^3Ag -108.8911553733 2 ^3Ag -108.8511119136 3 ^3Ag -108.7814955193 1 ^1B3u -108.9474882706 2 ^1B3u -108.8023072531 3 ^1B3u -108.7573459186 1 ^3B3u -108.9844311468 2 ^3B3u -108.8177070409 3 ^3B3u -108.7729519910 1 ^1B2u -108.9474882487 2 ^1B2u -108.8023072166 3 ^1B2u -108.7573461658 1 ^3B2u -108.9844329186 2 ^3B2u -108.8177071067 3 ^3B2u -108.7729515900 1 ^1B1g -108.7842550460 2 ^1B1g -108.7755571773 3 ^1B1g -108.6496371070 1 ^3B1g -108.7768898822 2 ^3B1g -108.7765314300 3 ^3B1g -108.6491069568 1 ^1B1u -109.0743271605 2 ^1B1u -109.0425707132 3 ^1B1u -108.9827717168 1 ^3B1u -109.2053536597 2 ^3B1u -109.1527316009 3 ^3B1u -109.0748016961 1 ^1B2g -109.1218881164 2 ^1B2g -108.9889578415 3 ^1B2g -108.7843007044 1 ^3B2g -109.1556776713 2 ^3B2g -109.0301112203 3 ^3B2g -108.7893715528 1 ^1B3g -109.1218881164 2 ^1B3g -108.9889578415 3 ^1B3g -108.7843007044 1 ^3B3g -109.1556776713 2 ^3B3g -109.0301112203 3 ^3B3g -108.7893715528 1 ^1Au -109.1076608433 2 ^1Au -109.0743269270 3 ^1Au -108.6361397625 1 ^3Au -109.1527338937 2 ^3Au -109.1112856822 3 ^3Au -108.6372836624 Total SCF energy: -108.4858660686 Total RSTAR energy: -109.3916184704 Total CCSD energy: -109.1136912125 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1998232 | 5.43747 | 43856.117 | 1.15 | | ^1Ag | 2 | 0.2669995 | 7.26543 | 58599.619 | 0.04 | | ^1Ag | 3 | 0.3260116 | 8.87123 | 71551.276 | 6.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3467167 | 9.43464 | 76095.522 | 3.71 | | ^3Ag | 2 | 0.3933594 | 10.70385 | 86332.399 | 5.79 | | ^3Ag | 3 | 0.4989540 | 13.57723 | 109507.754 | 95.50 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3143102 | 8.55281 | 68983.110 | 11.03 | | ^1B3u | 2 | 0.3460832 | 9.41740 | 75956.479 | 0.03 | | ^1B3u | 3 | 0.4002972 | 10.89264 | 87855.089 | 4.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2658852 | 7.23510 | 58355.055 | 2.01 | | ^3B3u | 2 | 0.3310309 | 9.00781 | 72652.879 | 31.41 | | ^3B3u | 3 | 0.3367918 | 9.16457 | 73917.257 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3143102 | 8.55282 | 68983.114 | 11.03 | | ^1B2u | 2 | 0.3460831 | 9.41740 | 75956.469 | 0.03 | | ^1B2u | 3 | 0.4002971 | 10.89264 | 87855.069 | 4.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2658852 | 7.23510 | 58355.055 | 2.01 | | ^3B2u | 2 | 0.3310309 | 9.00781 | 72652.878 | 31.41 | | ^3B2u | 3 | 0.3367918 | 9.16457 | 73917.257 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2669995 | 7.26542 | 58599.606 | 0.03 | | ^1B1g | 2 | 0.3260111 | 8.87121 | 71551.160 | 3.45 | | ^1B1g | 3 | 0.3443729 | 9.37086 | 75581.108 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2016133 | 5.48618 | 44248.997 | 0.22 | | ^3B1g | 2 | 0.2632475 | 7.16333 | 57776.140 | 0.77 | | ^3B1g | 3 | 0.3556891 | 9.67879 | 78064.731 | 7.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1713822 | 4.66355 | 37614.055 | 93.98 | | ^1B1u | 2 | 0.2385345 | 6.49086 | 52352.281 | 94.46 | | ^1B1u | 3 | 0.5226101 | 14.22094 | 114699.649 | 91.91 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | -0.0090622 | -0.24659 | -1988.913 | 99.44 | | ^3B1u | 2 | 0.0812670 | 2.21139 | 17836.037 | 99.27 | | ^3B1u | 3 | 0.2051931 | 5.58359 | 45034.684 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1662199 | 4.52307 | 36481.048 | 94.52 | | ^1B2g | 2 | 0.2628162 | 7.15159 | 57681.490 | 95.57 | | ^1B2g | 3 | 0.5231070 | 14.23446 | 114808.706 | 56.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1187058 | 3.23015 | 26052.918 | 98.89 | | ^3B2g | 2 | 0.2151252 | 5.85385 | 47214.520 | 99.01 | | ^3B2g | 3 | 0.5380031 | 14.63981 | 118078.021 | 91.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1662199 | 4.52307 | 36481.048 | 94.52 | | ^1B3g | 2 | 0.2628162 | 7.15159 | 57681.490 | 95.57 | | ^1B3g | 3 | 0.5231070 | 14.23446 | 114808.706 | 56.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1187058 | 3.23015 | 26052.918 | 98.89 | | ^3B3g | 2 | 0.2151252 | 5.85385 | 47214.520 | 99.01 | | ^3B3g | 3 | 0.5380031 | 14.63981 | 118078.021 | 91.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1472179 | 4.00600 | 32310.594 | 95.87 | | ^1Au | 2 | 0.1713827 | 4.66356 | 37614.152 | 93.98 | | ^1Au | 3 | 0.6705050 | 18.24537 | 147158.829 | 77.64 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0812673 | 2.21140 | 17836.107 | 99.27 | | ^3Au | 2 | 0.1239771 | 3.37359 | 27209.835 | 98.82 | | ^3Au | 3 | 0.6744795 | 18.35352 | 148031.146 | 91.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9138680365 2 ^1Ag -108.8466916989 3 ^1Ag -108.7876796095 1 ^3Ag -108.7669745001 2 ^3Ag -108.7203318550 3 ^3Ag -108.6147371690 1 ^1B3u -108.7993810351 2 ^1B3u -108.7676080268 3 ^1B3u -108.7133939700 1 ^3B3u -108.8478060176 2 ^3B3u -108.7826603337 3 ^3B3u -108.7768994034 1 ^1B2u -108.7993810142 2 ^1B2u -108.7676080718 3 ^1B2u -108.7133940627 1 ^3B2u -108.8478060176 2 ^3B2u -108.7826603386 3 ^3B2u -108.7768994072 1 ^1B1g -108.8466917615 2 ^1B1g -108.7876801352 3 ^1B1g -108.7693183409 1 ^3B1g -108.9120779473 2 ^3B1g -108.8504437484 3 ^3B1g -108.7580021251 1 ^1B1u -108.9423089643 2 ^1B1u -108.8751566677 3 ^1B1u -108.5910811514 1 ^3B1u -109.1227533659 2 ^3B1u -109.0324242492 3 ^3B1u -108.9084980942 1 ^1B2g -108.9474713264 2 ^1B2g -108.8508750057 3 ^1B2g -108.5905842533 1 ^3B2g -108.9949853827 2 ^3B2g -108.8985660278 3 ^3B2g -108.5756881596 1 ^1B3g -108.9474713264 2 ^1B3g -108.8508750057 3 ^1B3g -108.5905842533 1 ^3B3g -108.9949853827 2 ^3B3g -108.8985660278 3 ^3B3g -108.5756881596 1 ^1Au -108.9664733105 2 ^1Au -108.9423085227 3 ^1Au -108.4431862454 1 ^3Au -109.0324239277 2 ^3Au -108.9897140792 3 ^3Au -108.4392116767 Total SCF energy: -108.4858660686 Total RSTAR energy: -109.1136912125 Total CC3 energy: -109.1966302743 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1423838 | 3.87446 | 31249.640 | 0.88 | | ^1Ag | 2 | 0.2193969 | 5.97009 | 48152.063 | 0.04 | | ^1Ag | 3 | 0.2648144 | 7.20597 | 58120.041 | 2.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1478605 | 4.02349 | 32451.632 | 0.25 | | ^3Ag | 2 | 0.2576367 | 7.01065 | 56544.712 | 2.56 | | ^3Ag | 3 | 0.3088552 | 8.40438 | 67785.881 | 1.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2401328 | 6.53435 | 52703.064 | 5.27 | | ^1B3u | 2 | 0.2789399 | 7.59034 | 61220.228 | 0.03 | | ^1B3u | 3 | 0.3241515 | 8.82061 | 71143.023 | 0.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1870212 | 5.08911 | 41046.414 | 1.83 | | ^3B3u | 2 | 0.2557417 | 6.95909 | 56128.818 | 9.83 | | ^3B3u | 3 | 0.2722992 | 7.40964 | 59762.760 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2401328 | 6.53435 | 52703.064 | 5.27 | | ^1B2u | 2 | 0.2789399 | 7.59034 | 61220.228 | 0.03 | | ^1B2u | 3 | 0.3241515 | 8.82061 | 71143.023 | 0.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1870212 | 5.08911 | 41046.414 | 1.83 | | ^3B2u | 2 | 0.2557417 | 6.95909 | 56128.818 | 9.83 | | ^3B2u | 3 | 0.2722992 | 7.40964 | 59762.760 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2193969 | 5.97009 | 48152.045 | 0.03 | | ^1B1g | 2 | 0.2648073 | 7.20577 | 58118.489 | 1.25 | | ^1B1g | 3 | 0.2809762 | 7.64575 | 61667.152 | 0.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1478585 | 4.02344 | 32451.199 | 0.25 | | ^3B1g | 2 | 0.1995187 | 5.42918 | 43789.300 | 0.73 | | ^3B1g | 3 | 0.3006138 | 8.18012 | 65977.100 | 2.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1195558 | 3.25328 | 26239.474 | 96.53 | | ^1B1u | 2 | 0.1241058 | 3.37709 | 27238.081 | 96.31 | | ^1B1u | 3 | 0.3338039 | 9.08327 | 73261.479 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0114612 | 0.31187 | 2515.434 | 99.35 | | ^3B1u | 2 | 0.0689217 | 1.87546 | 15126.572 | 99.38 | | ^3B1u | 3 | 0.1921523 | 5.22873 | 42172.557 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1388047 | 3.77707 | 30464.113 | 95.69 | | ^1B2g | 2 | 0.2265260 | 6.16409 | 49716.720 | 96.27 | | ^1B2g | 3 | 0.4589454 | 12.48854 | 100726.877 | 35.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1038988 | 2.82723 | 22803.143 | 98.99 | | ^3B2g | 2 | 0.1932808 | 5.25944 | 42420.240 | 99.07 | | ^3B2g | 3 | 0.4828429 | 13.13882 | 105971.773 | 20.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1388047 | 3.77707 | 30464.113 | 95.69 | | ^1B3g | 2 | 0.2265260 | 6.16409 | 49716.720 | 96.27 | | ^1B3g | 3 | 0.4589454 | 12.48854 | 100726.877 | 35.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1038988 | 2.82723 | 22803.143 | 98.99 | | ^3B3g | 2 | 0.1932808 | 5.25944 | 42420.240 | 99.07 | | ^3B3g | 3 | 0.4828429 | 13.13882 | 105971.773 | 20.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1033854 | 2.81326 | 22690.466 | 97.62 | | ^1Au | 2 | 0.1241028 | 3.37701 | 27237.415 | 96.31 | | ^1Au | 3 | 0.6098439 | 16.59470 | 133845.267 | 68.69 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0689146 | 1.87526 | 15125.012 | 99.38 | | ^3Au | 2 | 0.0997686 | 2.71484 | 21896.670 | 98.95 | | ^3Au | 3 | 0.5952660 | 16.19801 | 130645.793 | 5.78 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0542464384 2 ^1Ag -108.9772333282 3 ^1Ag -108.9318158820 1 ^3Ag -109.0487697567 2 ^3Ag -108.9389936088 3 ^3Ag -108.8877750718 1 ^1B3u -108.9564974446 2 ^1B3u -108.9176903873 3 ^1B3u -108.8724788058 1 ^3B3u -109.0096090513 2 ^3B3u -108.9408885587 3 ^3B3u -108.9243311023 1 ^1B2u -108.9564974446 2 ^1B2u -108.9176903873 3 ^1B2u -108.8724788058 1 ^3B2u -109.0096090513 2 ^3B2u -108.9408885587 3 ^3B2u -108.9243311023 1 ^1B1g -108.9772334119 2 ^1B1g -108.9318229496 3 ^1B1g -108.9156540528 1 ^3B1g -109.0487717314 2 ^3B1g -108.9971115423 3 ^3B1g -108.8960164864 1 ^1B1u -109.0770744322 2 ^1B1u -109.0725244445 3 ^1B1u -108.8628264105 1 ^3B1u -109.1851691133 2 ^3B1u -109.1277085410 3 ^3B1u -109.0044779657 1 ^1B2g -109.0578255608 2 ^1B2g -108.9701042304 3 ^1B2g -108.7376848512 1 ^3B2g -109.0927315089 2 ^3B2g -109.0033494360 3 ^3B2g -108.7137873466 1 ^1B3g -109.0578255608 2 ^1B3g -108.9701042304 3 ^1B3g -108.7376848512 1 ^3B3g -109.0927315089 2 ^3B3g -109.0033494360 3 ^3B3g -108.7137873466 1 ^1Au -109.0932449044 2 ^1Au -109.0725274781 3 ^1Au -108.5867863619 1 ^3Au -109.1277156496 2 ^3Au -109.0968617017 3 ^3Au -108.6013642342 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 157238.164 42839.646 Date and time (Linux) : Sat Jan 25 01:49:59 2020 Host name : nazare121 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 43 hours 40 minutes 42 seconds Total wall time used in DALTON: 11 hours 54 minutes 2 seconds Date and time (Linux) : Sat Jan 25 01:49:59 2020 Host name : nazare121