************************************************************************ *************** 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) : Sat Jan 25 09:22:22 2020 Host name : nazare021.cluster * 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 2.500 ******************************************************************* *********** 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 1.25000000 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 1.2500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 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: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.253938 0.000000 1.000000 0.000000 IC 12.253938 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41242.17 MHz ( 1.375691 cm-1) @ Nuclear repulsion energy : 19.600000000000 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 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 2.25 seconds Total CPU time used in HERMIT: 2.43 seconds Total wall time used in HERMIT: 0.61 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 -15.678883 -1.278400 -0.515244 Huckel EHT eigenvalues for symmetry : 2 -0.611212 Huckel EHT eigenvalues for symmetry : 3 -0.611212 Huckel EHT eigenvalues for symmetry : 5 -15.679149 -0.838869 -0.287055 Huckel EHT eigenvalues for symmetry : 6 -0.406188 Huckel EHT eigenvalues for symmetry : 7 -0.406188 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 09:22:22 2020 Host name : nazare021.cluster 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 0.20 seconds @ 1 -108.652156841 2.29D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013331 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.849103204 4.10D-01 -1.97D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007484 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.856637490 8.75D-02 -7.53D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010385 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.857305933 1.89D-02 -6.68D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009741 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.857342100 3.58D-03 -3.62D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009902 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.857343632 4.45D-04 -1.53D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009875 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.857343651 3.60D-05 -1.90D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009878 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.857343651 5.61D-06 -1.26D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009878 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.857343651 7.93D-07 -3.78D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.857343650790 7.93D-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 -15.75161117 -1.32240363 -0.60867446 0.27206398 0.40208691 0.76859451 1.11688124 1.25861893 1.64253395 2.47147905 2.87375902 2.93898836 3.01446968 3.29192404 4.24391274 6.58761890 6.68602484 7.05614185 7.15085274 8.77237408 8.78855088 8.90410399 9.19780237 2 B3u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163 2.54876137 3.14787821 3.43334216 6.76415103 6.99842513 8.65118397 8.71354821 9.18213105 9.63383229 10.97658637 25.91081101 3 B2u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163 2.54876137 3.14787821 3.43334216 6.76415103 6.99842513 8.65118397 8.71354821 9.18213105 9.63383229 10.97658637 25.91081101 4 B1g 0.76859451 2.47147905 2.93898836 6.68602484 7.05614185 8.78855088 8.90410399 10.50390320 5 B1u -15.75032837 -0.84699068 0.27389563 0.51569707 0.63804156 1.08299382 1.22046631 1.45729360 2.74706070 3.05453261 3.08525995 3.15504892 3.41839493 4.80428575 5.25625984 6.81970397 7.19913873 7.76208301 8.47041532 8.98495856 9.10644216 9.53936485 6 B2g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302 3.09066649 3.35302880 4.41081001 7.62755446 8.25745835 8.68145196 8.85008664 9.38329814 10.99257914 15.33711941 26.18858414 7 B3g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302 3.09066649 3.35302880 4.41081001 7.62755446 8.25745835 8.68145196 8.85008664 9.38329814 10.99257914 15.33711941 26.18858414 8 Au 1.08299382 3.08525995 3.41839493 7.19913873 8.47041532 9.10644216 9.53936485 11.31442794 E(LUMO) : 0.05868034 au (symmetry 7) - E(HOMO) : -0.53425622 au (symmetry 3) ------------------------------------------ gap : 0.59293657 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.559 0.282 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.857343650790 @ Nuclear repulsion: 19.600000000000 @ Electronic energy: -128.457343650790 @ Final gradient norm: 0.000000792874 Date and time (Linux) : Sat Jan 25 09:22:23 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 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 0.7089 -0.0083 0.0033 0.0902 0.0090 -0.0000 0.2075 2 N :s 0.0064 0.6345 0.2349 0.0901 0.0234 -0.0000 1.2296 3 N :s 0.0011 0.0079 -0.0200 -0.7884 -0.1544 0.0000 -1.9058 4 N :s -0.0056 -0.0406 0.0323 -0.2218 -0.1083 -0.0000 1.4307 5 N :s -0.0030 -0.0918 0.1699 3.1999 0.2863 -0.0000 3.6787 6 N :pz -0.0096 -0.2337 0.6822 -0.1317 0.1902 0.0000 -0.0110 7 N :pz 0.0054 0.0013 -0.0085 0.1250 -0.7599 0.0000 -0.4337 8 N :pz 0.0052 0.0397 -0.0358 -0.5774 3.4247 -0.0000 1.9718 9 N :pz 0.0023 0.0435 -0.0520 0.1369 -1.6912 0.0000 -0.8091 10 N :dxx -0.0006 0.0005 0.0013 -0.0306 -0.0048 0.0790 -0.0790 11 N :dyy -0.0006 0.0005 0.0013 -0.0306 -0.0048 -0.0790 -0.0790 12 N :dzz -0.0009 0.0037 -0.0022 -0.0287 -0.0025 0.0000 -0.0322 13 N :dxx 0.0012 -0.0060 0.0012 -0.0478 0.0111 -0.3512 -0.0793 14 N :dyy 0.0012 -0.0060 0.0012 -0.0478 0.0111 0.3512 -0.0793 15 N :dzz 0.0029 0.0087 -0.0160 -0.0745 -0.0729 -0.0000 -0.2892 16 N :dxx 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 0.3433 -1.3335 17 N :dyy 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 -0.3433 -1.3335 18 N :dzz 0.0004 0.0108 -0.0209 -0.5953 -0.0564 0.0000 -0.8876 19 N :fxxz -0.0002 -0.0001 0.0001 0.0044 -0.0214 -0.0014 -0.0092 20 N :fyyz -0.0002 -0.0001 0.0001 0.0044 -0.0214 0.0014 -0.0092 21 N :fzzz -0.0003 -0.0013 0.0010 0.0039 -0.0181 0.0000 -0.0076 22 N :fxxz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 0.0001 -0.2027 23 N :fyyz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 -0.0001 -0.2027 24 N :fzzz -0.0003 -0.0038 0.0016 0.0631 -0.3756 0.0000 -0.2232 25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 0.0333 -0.0252 26 N :g500 -0.0003 0.0009 -0.0001 -0.0185 -0.0041 0.0000 -0.0504 27 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 0.0333 -0.0414 28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 -0.0333 -0.0252 29 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 -0.0333 -0.0414 Orbital 8 9 10 11 12 13 1 N :s -0.1096 0.0621 0.0000 0.2613 -0.0000 0.3224 2 N :s -0.6787 0.3105 0.0000 0.7323 -0.0000 0.6574 3 N :s 0.8018 -0.6229 -0.0000 -3.5691 0.0000 -3.8679 4 N :s -1.5440 2.4180 -0.0000 5.0264 0.0000 6.6874 5 N :s -0.8904 -0.3171 -0.0000 2.5108 0.0000 1.7947 6 N :pz -0.4690 -0.4451 -0.0000 -0.1907 0.0000 -0.0426 7 N :pz -1.3810 -2.3102 -0.0000 -0.5729 0.0000 0.5117 8 N :pz 6.2630 8.9403 0.0000 3.0828 -0.0000 -2.6967 9 N :pz -1.3240 -0.2077 -0.0000 -0.6711 0.0000 0.5536 10 N :dxx 0.0085 0.0164 -0.0687 -0.1387 0.1780 -0.1022 11 N :dyy 0.0085 0.0164 0.0687 -0.1387 -0.1780 -0.1022 12 N :dzz 0.0750 -0.0992 -0.0000 -0.0298 0.0000 -0.1834 13 N :dxx 0.1516 -0.2216 0.4408 0.0926 -1.2322 -0.5486 14 N :dyy 0.1516 -0.2216 -0.4408 0.0926 1.2322 -0.5486 15 N :dzz -0.1637 0.3089 0.0000 -1.0931 -0.0000 0.2779 16 N :dxx 0.1794 0.1431 -0.1461 -1.2676 0.2555 -0.7903 17 N :dyy 0.1794 0.1431 0.1461 -1.2676 -0.2555 -0.7903 18 N :dzz 0.9774 -0.9788 0.0000 -0.5955 0.0000 -1.4475 19 N :fxxz -0.0384 -0.0516 0.0289 -0.0196 0.0125 0.0268 20 N :fyyz -0.0384 -0.0516 -0.0289 -0.0196 -0.0125 0.0268 21 N :fzzz -0.0280 -0.0609 -0.0000 0.0023 0.0000 0.0087 22 N :fxxz -0.6399 -1.0683 -0.3017 -0.3657 -0.1113 0.3132 23 N :fyyz -0.6399 -1.0683 0.3017 -0.3657 0.1113 0.3132 24 N :fzzz -0.7025 -1.0627 -0.0000 -0.3936 0.0000 0.4202 25 N :g500 0.0019 0.0086 -0.0322 -0.0518 0.0859 -0.0278 26 N :g500 0.0037 0.0171 -0.0000 -0.1036 0.0000 -0.0556 27 N :g500 0.0168 -0.0314 -0.0352 -0.0695 0.0781 -0.0867 28 N :g500 0.0019 0.0086 0.0322 -0.0518 -0.0859 -0.0278 29 N :g500 0.0168 -0.0314 0.0352 -0.0695 -0.0781 -0.0867 30 N :g500 0.0271 -0.0342 -0.0000 0.0068 0.0000 -0.0688 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214 2 N :px -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858 3 N :px -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510 4 N :px 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125 5 N :dxz -0.0051 0.0165 -0.1456 -0.0131 0.0000 -0.2604 -0.0417 6 N :dxz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606 7 N :dxz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099 8 N :fxxx 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766 9 N :fxyy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766 10 N :fxzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793 11 N :fxxx 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404 12 N :fxyy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404 13 N :fxzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534 14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222 15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222 16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190 Orbital 8 9 10 11 1 N :px 0.0502 0.0000 -0.7074 -4.0112 2 N :px 0.2540 -0.0000 0.0519 0.5424 3 N :px -0.7277 -0.0000 1.2174 5.2215 4 N :px -0.0184 -0.0000 0.1033 0.8089 5 N :dxz 0.1912 0.0000 -0.4640 0.3659 6 N :dxz -1.4519 -0.0000 2.2724 -1.3966 7 N :dxz 0.5209 0.0000 -0.2567 0.1140 8 N :fxxx -0.0043 -0.0008 -0.0418 0.1632 9 N :fxyy -0.0043 0.0025 -0.0418 0.1632 10 N :fxzz 0.0491 0.0000 0.2051 0.0003 11 N :fxxx 0.2386 -0.0118 -0.1128 -0.5299 12 N :fxyy 0.2386 0.0355 -0.1128 -0.5299 13 N :fxzz -0.3202 -0.0000 -0.1927 -0.4457 14 N :g500 0.0900 -0.1385 -0.0979 0.1389 15 N :g500 0.0900 0.4154 -0.0979 0.1389 16 N :g500 0.0653 0.0000 -0.3926 0.1453 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214 2 N :py -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858 3 N :py -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510 4 N :py 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125 5 N :dyz -0.0051 0.0165 -0.1456 -0.0131 -0.0000 -0.2604 -0.0417 6 N :dyz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606 7 N :dyz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099 8 N :fxxy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766 9 N :fyyy 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766 10 N :fyzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793 11 N :fxxy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404 12 N :fyyy 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404 13 N :fyzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534 14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222 15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222 16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190 Orbital 8 9 10 11 1 N :py 0.0502 0.0000 -0.7074 -4.0112 2 N :py 0.2540 -0.0000 0.0519 0.5424 3 N :py -0.7277 -0.0000 1.2174 5.2215 4 N :py -0.0184 -0.0000 0.1033 0.8089 5 N :dyz 0.1912 0.0000 -0.4640 0.3659 6 N :dyz -1.4519 -0.0000 2.2724 -1.3966 7 N :dyz 0.5209 0.0000 -0.2567 0.1140 8 N :fxxy -0.0043 0.0025 -0.0418 0.1632 9 N :fyyy -0.0043 -0.0008 -0.0418 0.1632 10 N :fyzz 0.0491 0.0000 0.2051 0.0003 11 N :fxxy 0.2386 0.0355 -0.1128 -0.5299 12 N :fyyy 0.2386 -0.0118 -0.1128 -0.5299 13 N :fyzz -0.3202 -0.0000 -0.1927 -0.4457 14 N :g500 0.0900 0.4154 -0.0979 0.1389 15 N :g500 0.0900 -0.1385 -0.0979 0.1389 16 N :g500 0.0653 0.0000 -0.3926 0.1453 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1579 0.1374 -0.3561 -0.1085 0.0000 1.7557 1.7641 2 N :dxy -0.7023 -0.8815 2.4645 0.2901 -0.0000 -6.5747 -6.5263 3 N :dxy 0.6865 0.2922 -0.5110 0.0052 0.0000 0.5208 0.4832 4 N :fxyz -0.0029 -0.0577 -0.0249 -0.1103 -0.0000 -0.5950 0.5761 5 N :fxyz 0.0002 0.6033 0.2226 0.1218 0.0000 0.2224 -0.2608 6 N :g500 0.0666 0.0644 -0.1719 -0.1065 0.2030 0.6695 0.6439 7 N :g500 0.0666 0.0644 -0.1719 -0.1065 -0.2030 0.6695 0.6439 8 N :g500 0.0665 0.0705 -0.1563 0.3803 0.0000 0.6547 0.7288 Orbital 8 1 N :dxy -2.2679 2 N :dxy 13.8142 3 N :dxy -0.7258 4 N :fxyz -0.0105 5 N :fxyz 0.0336 6 N :g500 -1.5344 7 N :g500 -1.5344 8 N :g500 -1.5366 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0026 0.0380 -0.0907 0.0375 -0.0000 0.1605 2 N :s 0.0058 0.6727 -0.1444 -0.4430 -0.2384 -0.0000 0.8282 3 N :s 0.0014 0.0096 -0.0354 0.9071 -0.9728 0.0000 -0.6634 4 N :s -0.0041 0.0209 -0.9755 1.6060 -0.3520 0.0000 -3.1536 5 N :s -0.0038 0.0029 -3.4371 -10.9340 14.3569 -0.0000 0.0120 6 N :pz -0.0092 0.2646 0.1092 0.5167 0.5841 -0.0000 0.7221 7 N :pz 0.0060 -0.0017 -0.0769 0.1170 0.0105 0.0000 -0.4919 8 N :pz 0.0016 -0.0345 1.0266 -0.4736 -1.0129 -0.0000 4.4502 9 N :pz 0.0024 -0.0226 2.8192 2.7298 -5.3176 0.0000 1.5721 10 N :dxx -0.0006 0.0022 -0.0088 0.0282 -0.0273 0.0809 -0.0354 11 N :dyy -0.0006 0.0022 -0.0088 0.0282 -0.0273 -0.0809 -0.0354 12 N :dzz -0.0010 0.0017 -0.0278 0.0353 0.0080 0.0000 -0.0976 13 N :dxx 0.0012 -0.0009 -0.0218 0.0587 -0.0485 -0.3639 -0.0940 14 N :dyy 0.0012 -0.0009 -0.0218 0.0587 -0.0485 0.3639 -0.0940 15 N :dzz 0.0033 -0.0075 0.0913 0.0607 -0.1611 -0.0000 0.2108 16 N :dxx 0.0005 0.0050 -0.0299 0.9111 -1.0017 0.4997 -0.6178 17 N :dyy 0.0005 0.0050 -0.0299 0.9111 -1.0017 -0.4997 -0.6178 18 N :dzz 0.0009 0.0027 -0.6542 0.9880 0.0133 0.0000 -2.5124 22 N :fxxz 0.0001 0.0021 -0.0375 0.0365 0.0305 -0.0048 -0.2160 23 N :fyyz 0.0001 0.0021 -0.0375 0.0365 0.0305 0.0048 -0.2160 24 N :fzzz 0.0000 0.0019 0.0412 0.0348 -0.0933 0.0000 0.0016 25 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 0.0327 -0.0044 26 N :g500 -0.0002 0.0008 0.0007 0.0187 -0.0235 0.0000 -0.0087 27 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 0.0344 -0.0405 28 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 -0.0327 -0.0044 29 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 -0.0344 -0.0405 30 N :g500 -0.0003 0.0007 -0.0185 0.0118 0.0135 0.0000 -0.0599 Orbital 8 9 10 11 12 1 N :s -0.1825 -0.0845 0.0457 0.0000 -0.4007 2 N :s -1.1679 -0.3553 0.1435 0.0000 -0.9197 3 N :s 2.8156 -1.9287 -1.6601 -0.0000 6.3393 4 N :s -2.8502 9.9002 -0.8837 -0.0000 -9.6321 5 N :s -17.4054 8.0924 4.8211 0.0000 -10.7400 6 N :pz 0.2851 0.7309 -0.0830 -0.0000 0.1229 7 N :pz -0.1678 2.8913 -4.2496 -0.0000 -0.5625 8 N :pz 2.9314 -17.8286 17.0819 0.0000 3.8630 9 N :pz 4.9940 -3.6175 -1.1509 0.0000 2.1799 10 N :dxx 0.0748 -0.0074 -0.0280 -0.1494 0.1699 11 N :dyy 0.0748 -0.0074 -0.0280 0.1494 0.1699 12 N :dzz 0.0158 0.1464 -0.0361 -0.0000 0.1658 13 N :dxx 0.1648 0.0043 -0.0797 1.1380 0.4523 14 N :dyy 0.1648 0.0043 -0.0797 -1.1380 0.4523 15 N :dzz 0.3851 -0.9414 -0.0597 0.0000 0.5279 16 N :dxx 2.2329 -0.5855 -1.2275 -0.3981 2.2339 17 N :dyy 2.2329 -0.5855 -1.2275 0.3981 2.2339 18 N :dzz 0.2025 3.3786 -2.0053 -0.0000 1.2200 19 N :fxxz -0.0020 0.0524 -0.1090 -0.0063 -0.0221 20 N :fyyz -0.0020 0.0524 -0.1090 0.0063 -0.0221 21 N :fzzz -0.0079 0.0422 -0.0636 -0.0000 -0.0181 22 N :fxxz -0.1258 1.1622 -1.4297 0.0610 -0.2956 23 N :fyyz -0.1258 1.1622 -1.4297 -0.0610 -0.2956 24 N :fzzz 0.0801 0.5609 -1.9459 -0.0000 -0.2516 25 N :g500 0.0308 -0.0242 -0.0161 -0.0692 0.0599 26 N :g500 0.0617 -0.0485 -0.0322 -0.0000 0.1198 27 N :g500 0.0311 0.0389 -0.0143 -0.0776 0.1139 28 N :g500 0.0308 -0.0242 -0.0161 0.0692 0.0599 29 N :g500 0.0311 0.0389 -0.0143 0.0776 0.1139 30 N :g500 -0.0144 0.1364 -0.0193 -0.0000 0.0497 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983 2 N :px 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266 3 N :px -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590 4 N :px 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583 5 N :dxz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784 6 N :dxz 0.0189 -0.0863 -0.5066 0.3764 0.0000 1.2439 0.7640 7 N :dxz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763 8 N :fxxx 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777 9 N :fxyy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777 10 N :fxzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177 11 N :fxxx 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352 12 N :fxyy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352 13 N :fxzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624 14 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306 15 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306 16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623 Orbital 8 9 10 1 N :px -0.1394 0.0000 -1.6569 2 N :px -0.4703 0.0000 0.4512 3 N :px 2.5748 -0.0000 0.7632 4 N :px 0.3285 0.0000 -0.1190 5 N :dxz -0.0938 0.0000 0.8912 6 N :dxz -0.3423 0.0000 -2.7808 7 N :dxz -1.5001 0.0000 1.3851 8 N :fxxx 0.0086 0.0156 0.0170 9 N :fxyy 0.0086 -0.0468 0.0170 10 N :fxzz -0.0689 -0.0000 0.2001 11 N :fxxx -0.2938 0.0083 -0.0465 12 N :fxyy -0.2938 -0.0248 -0.0465 13 N :fxzz 0.8725 0.0000 -0.7523 14 N :g500 -0.0549 -0.1509 0.1436 15 N :g500 -0.0549 0.4526 0.1436 16 N :g500 -0.0522 -0.0000 0.5481 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983 2 N :py 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266 3 N :py -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590 4 N :py 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583 5 N :dyz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784 6 N :dyz 0.0189 -0.0863 -0.5066 0.3764 -0.0000 1.2439 0.7640 7 N :dyz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763 8 N :fxxy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777 9 N :fyyy 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777 10 N :fyzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177 11 N :fxxy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352 12 N :fyyy 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352 13 N :fyzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624 14 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306 15 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306 16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623 Orbital 8 9 10 1 N :py -0.1394 0.0000 -1.6569 2 N :py -0.4703 0.0000 0.4512 3 N :py 2.5748 -0.0000 0.7632 4 N :py 0.3285 -0.0000 -0.1190 5 N :dyz -0.0938 0.0000 0.8912 6 N :dyz -0.3423 -0.0000 -2.7808 7 N :dyz -1.5001 0.0000 1.3851 8 N :fxxy 0.0086 -0.0468 0.0170 9 N :fyyy 0.0086 0.0156 0.0170 10 N :fyzz -0.0689 -0.0000 0.2001 11 N :fxxy -0.2938 -0.0248 -0.0465 12 N :fyyy -0.2938 0.0083 -0.0465 13 N :fyzz 0.8725 0.0000 -0.7523 14 N :g500 -0.0549 0.4526 0.1436 15 N :g500 -0.0549 -0.1509 0.1436 16 N :g500 -0.0522 0.0000 0.5481 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1619 -0.2989 0.0066 0.0000 0.9067 0.5263 -1.3432 2 N :dxy -0.7278 2.2760 -0.1132 -0.0000 -3.1923 -1.7193 3.2121 3 N :dxy 0.9993 -0.7962 -0.3701 0.0000 0.4267 0.4077 -0.3544 4 N :fxyz 0.0035 -0.0126 -0.0885 -0.0000 -0.2419 0.8225 0.1303 5 N :fxyz -0.0096 0.1221 1.0497 0.0000 -0.1632 -0.6547 -0.3013 6 N :g500 0.0654 -0.1384 0.0034 0.2053 0.2444 0.1400 -0.3106 7 N :g500 0.0654 -0.1384 0.0034 -0.2053 0.2444 0.1400 -0.3106 8 N :g500 0.0687 -0.1552 0.0122 0.0000 0.7905 0.3284 0.0105 Orbital 8 1 N :dxy -3.2774 2 N :dxy 17.5679 3 N :dxy -1.2031 4 N :fxyz 0.0119 5 N :fxyz -0.1221 6 N :g500 -1.9102 7 N :g500 -1.9102 8 N :g500 -1.7925 Total CPU time used in SIRIUS : 0.61 seconds Total wall time used in SIRIUS : 0.29 seconds Date and time (Linux) : Sat Jan 25 09:22:23 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.4056519073441365 Iter. 1: Coupled cluster CC2 energy : -109.4046200440785555 Iter. 2: Coupled cluster CC2 energy : -109.4206363792624757 Iter. 3: Coupled cluster CC2 energy : -109.4245494949782653 Iter. 4: Coupled cluster CC2 energy : -109.4244571217140418 Iter. 5: Coupled cluster CC2 energy : -109.4244598662660195 Iter. 6: Coupled cluster CC2 energy : -109.4244679416912049 Iter. 7: Coupled cluster CC2 energy : -109.4244693169264195 Iter. 8: Coupled cluster CC2 energy : -109.4244695184422511 Iter. 9: Coupled cluster CC2 energy : -109.4244693229270240 Iter. 10: Coupled cluster CC2 energy : -109.4244693298892059 CC2 energy converged to within 0.10D-07 is -109.424469329889 Final 2-norm of the CC vector function: 7.88343746D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8573436508 Total MP2 energy: -109.4056519073 Total CC2 energy: -109.4244693299 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5540285256 15.0758830729 2 0.6599619082 17.9584770469 3 0.6641141858 18.0714662690 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.870440804306540 @@ 1 2 -108.764507421729306 @@ 1 3 -108.760355144092202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4084 % Double Excitation Contribution : 6.5916 % ||T1||/||T2|| : 3.7644 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 | | 0.952021 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.114122 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.114122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8135 % Double Excitation Contribution : 4.1865 % ||T1||/||T2|| : 4.7840 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 | | -0.687961 | | 3 3 | 1 1 | 97 | | 0.687961 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.053515 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.069449 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.053515 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.069449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4806 % Double Excitation Contribution : 5.5194 % ||T1||/||T2|| : 4.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.719200 | | 2 2 | 1 1 | 82 | | 0.448045 | | 3 3 | 1 1 | 97 | | 0.448045 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.059341 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.080467 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.080467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046987 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5268494283 14.3363022141 2 0.6389726201 17.3873294650 3 0.6550246099 17.8241263278 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.897619901594098 @@ 1 2 -108.785496709797144 @@ 1 3 -108.769444719960163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7741 % Double Excitation Contribution (+/-): 0.8072 % / 1.4187 % ||T1||/||T2|| : 6.6276 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 | | 0.967882 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.041986 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.041986 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.055124 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.055124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7012 % Double Excitation Contribution (+/-): 0.6545 % / 0.6442 % ||T1||/||T2|| : 8.7175 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 | | 0.652865 | | 3 3 | 1 1 | 97 | | 0.652865 | | 5 5 | 1 2 | 140 | | 0.266287 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025827 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.036034 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.023750 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.023750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6950 % Double Excitation Contribution (+/-): 0.2620 % / 1.0430 % ||T1||/||T2|| : 8.6966 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 | | 0.697734 | | 3 3 | 1 1 | 97 | | -0.697734 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031960 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.044542 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | 0.028853 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | 0.028853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022847 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4724573288 12.8562178959 2 0.5850240359 15.9193138139 3 0.6285963724 17.1049774013 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.952012001123279 @@ 2 2 -108.839445293953943 @@ 2 3 -108.795872957526669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7855 % Double Excitation Contribution : 12.2145 % ||T1||/||T2|| : 2.6809 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 | | 0.915943 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.071348 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.095408 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.197439 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution : 3.5766 % ||T1||/||T2|| : 5.1922 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 | | 0.971606 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070101 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050529 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.044394 | | 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.039810 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.039971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7439 % Double Excitation Contribution : 6.2561 % ||T1||/||T2|| : 3.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.949078 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.050714 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.058473 | | 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.054395 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.105221 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.104016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193643 Printed all double excitations greater than 0.050024 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914954379 10.6531327773 2 0.5661862523 15.4067116445 3 0.6238411965 16.9755824851 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.032973891984312 @@ 2 2 -108.858283077632734 @@ 2 3 -108.800628133347303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4582 % Double Excitation Contribution (+/-): 0.6510 % / 1.8908 % ||T1||/||T2|| : 6.1921 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 | | 0.967742 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.032714 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.054152 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.053590 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.070963 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.034170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8930 % Double Excitation Contribution (+/-): 0.3534 % / 0.7536 % ||T1||/||T2|| : 9.4516 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 | | 0.955464 | | 2 1 | 1 3 | 31 | | 0.206752 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5960 % Double Excitation Contribution (+/-): 0.7520 % / 1.6520 % ||T1||/||T2|| : 6.3716 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 | | 0.207080 | | 2 1 | 1 3 | 31 | | -0.955239 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038061 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.040403 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051634 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.052545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031010 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4724573288 12.8562178959 2 0.5850240359 15.9193138139 3 0.6285963724 17.1049774013 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.952012001123293 @@ 3 2 -108.839445293953929 @@ 3 3 -108.795872957526853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7855 % Double Excitation Contribution : 12.2145 % ||T1||/||T2|| : 2.6809 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 | | 0.915943 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.071348 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159881 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.197439 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.095408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution : 3.5766 % ||T1||/||T2|| : 5.1922 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 | | 0.971606 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050529 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070101 | | 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.039810 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.044394 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.039971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7439 % Double Excitation Contribution : 6.2561 % ||T1||/||T2|| : 3.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.949078 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.058473 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.050714 | | 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.054395 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104016 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.105221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193643 Printed all double excitations greater than 0.050024 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914954379 10.6531327773 2 0.5661862523 15.4067116445 3 0.6238411965 16.9755824851 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.032973891984312 @@ 3 2 -108.858283077632734 @@ 3 3 -108.800628133347473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4582 % Double Excitation Contribution (+/-): 0.6510 % / 1.8908 % ||T1||/||T2|| : 6.1921 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 | | 0.967742 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.032714 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070963 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.034170 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.054152 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.053590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8930 % Double Excitation Contribution (+/-): 0.3534 % / 0.7536 % ||T1||/||T2|| : 9.4516 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 | | 0.955464 | | 3 1 | 1 3 | 31 | | 0.206752 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5960 % Double Excitation Contribution (+/-): 0.7520 % / 1.6520 % ||T1||/||T2|| : 6.3716 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 | | 0.207080 | | 3 1 | 1 3 | 31 | | -0.955239 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038061 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.040403 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.052545 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.051634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031010 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 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 0.6599616760 17.9584707308 2 0.6657732591 18.1166119507 3 0.9612023451 26.1556463165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.764507653842060 @@ 4 2 -108.758696070766405 @@ 4 3 -108.463266984770868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8944 % Double Excitation Contribution : 5.1056 % ||T1||/||T2|| : 4.3112 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 | | 0.684658 | | 3 2 | 1 1 | 25 | | 0.684649 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.057811 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.050600 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.048711 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.057811 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.048709 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.050601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3472 % Double Excitation Contribution : 4.6528 % ||T1||/||T2|| : 4.5268 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 | | -0.686356 | | 3 2 | 1 1 | 25 | | 0.686370 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.049169 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.043483 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.046218 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.049170 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.043484 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.049164 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.049164 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.046219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6150 % Double Excitation Contribution : 6.3850 % ||T1||/||T2|| : 3.8291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.965641 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.074853 | | 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.057935 | | 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.057935 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.102248 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.102248 | | 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | 0.056157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.193510 Printed all double excitations greater than 0.050537 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 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 0.6550256664 17.8241550750 2 0.6658574775 18.1189036503 3 0.9590703806 26.0976326104 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.769443663519056 @@ 4 2 -108.758611852353766 @@ 4 3 -108.465398949306504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6951 % Double Excitation Contribution (+/-): 0.2620 % / 1.0429 % ||T1||/||T2|| : 8.6968 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 | | 0.697764 | | 3 2 | 1 1 | 25 | | 0.697705 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.024536 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.023261 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.024548 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.023266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5083 % Double Excitation Contribution (+/-): 0.2731 % / 1.2185 % ||T1||/||T2|| : 8.1265 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 | | -0.697672 | | 3 2 | 1 1 | 25 | | 0.697683 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.029645 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.025953 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.029644 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.025955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9383 % Double Excitation Contribution (+/-): 0.6613 % / 1.4003 % ||T1||/||T2|| : 6.8923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.986080 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.039800 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.039799 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.051393 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.051393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028717 ******************************************************************************* -------------------------- 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 0.2962098143 8.0602790649 2 0.4497670312 12.2387834916 3 0.5596967689 15.2301238185 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.128259515544130 @@ 5 2 -108.974702298664411 @@ 5 3 -108.864772561028389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3611 % Double Excitation Contribution : 2.6389 % ||T1||/||T2|| : 6.0741 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 | | 0.688716 | | 7 3 | 1 1 | 101 | | -0.688716 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.036619 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.036619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7870 % Double Excitation Contribution : 3.2130 % ||T1||/||T2|| : 5.4885 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 | | -0.250768 | | 5 1 | 2 3 | 58 | | -0.285866 | | 5 1 | 3 3 | 59 | | -0.247502 | | 6 2 | 1 1 | 85 | | 0.606344 | | 7 3 | 1 1 | 101 | | 0.606344 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.036083 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.036083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7101 % Double Excitation Contribution : 6.2899 % ||T1||/||T2|| : 3.8598 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 | | 0.929676 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.054254 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051403 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.058251 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105450 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.193608 Printed all double excitations greater than 0.050160 ******************************************************************************* -------------------------- 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 0.1906876307 5.1888743834 2 0.2329465355 6.3387976770 3 0.5219910106 14.2040979449 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.233781699176333 @@ 5 2 -109.191522794422923 @@ 5 3 -108.902478319239464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4168 % Double Excitation Contribution (+/-): 0.1954 % / 0.3878 % ||T1||/||T2|| : 13.0567 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 | | 0.687097 | | 7 3 | 1 1 | 101 | | 0.687097 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003233 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003140 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.004338 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004719 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004105 | | 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | 0.003456 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003944 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003354 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003260 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004338 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004719 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004105 | | 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003456 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003944 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003354 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003260 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003233 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003140 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.005628 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007701 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.010330 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.005745 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007039 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003434 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012336 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003525 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003434 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003525 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003776 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003251 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007304 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010330 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010545 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005745 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006923 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007039 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005106 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012336 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005628 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007701 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007288 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005730 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003345 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003334 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003334 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003713 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008353 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003091 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004976 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008353 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004976 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004208 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003795 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004411 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004208 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006028 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003143 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005655 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004564 | | 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | -0.003136 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003426 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003532 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004722 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005631 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008312 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006141 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006632 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003369 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003971 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003863 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008312 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006141 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003090 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003713 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008353 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004976 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008353 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003091 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004976 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003795 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004411 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004208 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004208 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008312 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006141 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003143 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005655 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.003426 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004564 | | 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | -0.003136 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006632 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003369 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003971 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003863 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006141 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006028 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003532 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004722 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005631 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008312 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003090 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007304 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010545 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006923 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005106 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007288 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005730 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003776 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003345 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3800 % Double Excitation Contribution (+/-): 0.1504 % / 0.4696 % ||T1||/||T2|| : 12.6602 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 | | -0.690613 | | 7 3 | 1 1 | 101 | | 0.690613 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003175 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003162 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004283 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004975 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004085 | | 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.003421 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004162 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003361 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003318 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004283 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004975 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004085 | | 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003421 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004162 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003361 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003318 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003175 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003162 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.005865 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007812 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008022 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012466 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007641 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005944 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008674 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006651 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003342 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004406 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003926 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003526 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003996 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012679 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003353 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003342 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003353 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004406 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003526 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003996 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.009676 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008022 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007021 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012466 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.007228 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007641 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005944 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012679 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005865 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007812 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008674 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006651 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003926 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003753 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008285 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003249 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004963 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003354 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003950 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004391 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003841 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006775 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005902 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004748 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003424 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003853 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003651 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005227 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006153 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003193 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008003 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006019 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003255 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003753 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003354 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008285 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003249 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004963 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003950 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004391 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003841 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003255 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005902 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.003424 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003853 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004748 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003193 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006019 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006775 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003651 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005227 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006153 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008003 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004527 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004019 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004069 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004288 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004106 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003208 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004527 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004019 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009676 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007021 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007228 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004069 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004288 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004106 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.003150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.6898 % / 1.2932 % ||T1||/||T2|| : 7.0306 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 | | 0.909436 | | 5 1 | 2 3 | 58 | | 0.251218 | | 5 1 | 3 3 | 59 | | 0.283035 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.050178 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.050178 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.038324 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.038324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 ******************************************************************************* -------------------------- 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 0.2619418074 7.1277991605 2 0.5934915476 16.1497265265 3 0.7322665514 19.9259864743 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.162527522536678 @@ 6 2 -108.830977782311152 @@ 6 3 -108.692202778486447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4062 % Double Excitation Contribution : 5.5938 % ||T1||/||T2|| : 4.1082 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 | | 0.956753 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060459 | | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048230 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100701 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.122482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6217 % Double Excitation Contribution : 3.3783 % ||T1||/||T2|| : 5.3480 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 | | 0.927662 | | 5 2 | 3 1 | 51 | | 0.251771 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.039499 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.043470 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.039642 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.046082 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.037784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2857 % Double Excitation Contribution : 6.7143 % ||T1||/||T2|| : 3.7274 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 | | -0.481296 | | 5 2 | 3 1 | 51 | | -0.220169 | | 6 1 | 2 3 | 34 | | -0.774672 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | -0.060223 | | 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | -0.092382 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | -0.073764 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.094263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193169 Printed all double excitations greater than 0.051824 ******************************************************************************* -------------------------- 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 0.2236801946 6.0866477152 2 0.5628558382 15.3160864694 3 0.7050936942 19.1865754163 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.200789135295580 @@ 6 2 -108.861613491639815 @@ 6 3 -108.719375635709369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.4580 % / 1.0278 % ||T1||/||T2|| : 8.1428 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 | | 0.975578 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.049284 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.038099 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1111 % Double Excitation Contribution (+/-): 0.2416 % / 0.6473 % ||T1||/||T2|| : 10.5594 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 | | 0.870357 | | 5 2 | 2 1 | 50 | | 0.294065 | | 5 2 | 3 1 | 51 | | 0.355247 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.020203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.4659 % / 1.0707 % ||T1||/||T2|| : 8.0050 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 | | -0.383792 | | 5 2 | 2 1 | 50 | | 0.711002 | | 5 2 | 3 1 | 51 | | 0.358440 | | 6 1 | 2 3 | 34 | | 0.380093 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.026295 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.030474 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.026164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 ******************************************************************************* -------------------------- 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 0.2619418074 7.1277991605 2 0.5934915476 16.1497265265 3 0.7322665514 19.9259864743 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.162527522536692 @@ 7 2 -108.830977782311152 @@ 7 3 -108.692202778486461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4062 % Double Excitation Contribution : 5.5938 % ||T1||/||T2|| : 4.1082 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 | | 0.956753 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060459 | | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048230 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.122482 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6217 % Double Excitation Contribution : 3.3783 % ||T1||/||T2|| : 5.3480 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 | | 0.927662 | | 5 3 | 3 1 | 59 | | 0.251771 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.039499 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.046082 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.037784 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.039642 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.043470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2857 % Double Excitation Contribution : 6.7143 % ||T1||/||T2|| : 3.7274 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 | | -0.481296 | | 5 3 | 3 1 | 59 | | -0.220169 | | 7 1 | 2 3 | 34 | | -0.774672 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | -0.073764 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.094263 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | -0.060223 | | 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | -0.092382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193169 Printed all double excitations greater than 0.051824 ******************************************************************************* -------------------------- 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 0.2236801946 6.0866477152 2 0.5628558382 15.3160864694 3 0.7050936942 19.1865754163 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.200789135295580 @@ 7 2 -108.861613491639815 @@ 7 3 -108.719375635709355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.4580 % / 1.0278 % ||T1||/||T2|| : 8.1428 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 | | 0.975578 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.038099 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.037971 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.049284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1111 % Double Excitation Contribution (+/-): 0.2416 % / 0.6473 % ||T1||/||T2|| : 10.5594 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 | | 0.870357 | | 5 3 | 2 1 | 58 | | 0.294065 | | 5 3 | 3 1 | 59 | | 0.355247 | +-----------------------------------------------------------------------------+ | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.020203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.4659 % / 1.0707 % ||T1||/||T2|| : 8.0050 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 | | -0.383792 | | 5 3 | 2 1 | 58 | | 0.711002 | | 5 3 | 3 1 | 59 | | 0.358440 | | 7 1 | 2 3 | 34 | | 0.380093 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.026164 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.030474 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.026295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2714971018 7.3878119502 2 0.2962098442 8.0602798765 3 0.7807404707 21.2450289178 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.152972228045115 @@ 8 2 -109.128259485717933 @@ 8 3 -108.643728859141859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7793 % Double Excitation Contribution : 2.2207 % ||T1||/||T2|| : 6.6355 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 | | 0.688155 | | 7 2 | 1 1 | 25 | | -0.688154 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | 0.006357 | | 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006298 | | 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | -0.006356 | | 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006298 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008542 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010191 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008140 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008543 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010191 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008140 | | 5 3 1 2 | 5 1 1 1 | 5 25 | 4085 | -0.006737 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008540 | | 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | -0.006655 | | 5 3 1 2 | 20 1 1 1 | 20 25 | 4100 | 0.006737 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008539 | | 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | 0.006655 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010095 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008219 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009324 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006246 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008250 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008162 | | 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.006139 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006629 | | 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.006139 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006629 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022474 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.018287 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.015661 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008221 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008954 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.018607 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022606 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015998 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008221 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009544 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008366 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006456 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008164 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.018606 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022605 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015998 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008221 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009544 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022475 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.018287 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.015661 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008220 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008954 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008364 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006456 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009323 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006246 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008250 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010095 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008218 | | 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006022 | | 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006022 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007691 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017658 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.010257 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017658 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010257 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008272 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009104 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008655 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008656 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.007883 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.007883 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017360 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017359 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012467 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012467 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006322 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007692 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017659 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010257 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017659 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.010257 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008656 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008270 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009104 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008655 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017360 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.007883 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.007883 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012467 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012467 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017360 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006322 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008163 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006118 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008221 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.010069 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006870 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010840 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006838 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008365 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006456 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007052 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006368 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010436 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008221 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007104 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008163 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010436 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008220 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008365 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006118 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008221 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006456 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007051 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006367 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010838 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006838 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007104 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.010067 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.005961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3611 % Double Excitation Contribution : 2.6389 % ||T1||/||T2|| : 6.0741 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 | | 0.688715 | | 7 2 | 1 1 | 25 | | 0.688716 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.036619 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.036619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1939 % Double Excitation Contribution : 4.8061 % ||T1||/||T2|| : 4.4505 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 | | 0.678438 | | 7 2 | 2 1 | 26 | | 0.678520 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.050909 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.059596 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.059603 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.050901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043846 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2329454639 6.3387685194 2 0.2697035826 7.3390078077 3 0.7756802598 21.1073335730 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.191523865944390 @@ 8 2 -109.154765747333443 @@ 8 3 -108.648789070106716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3800 % Double Excitation Contribution (+/-): 0.1504 % / 0.4696 % ||T1||/||T2|| : 12.6602 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 | | 0.690619 | | 7 2 | 1 1 | 25 | | 0.690607 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003175 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003162 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003175 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003162 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004283 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004975 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004086 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004283 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004976 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004086 | | 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.003421 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004163 | | 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | 0.003361 | | 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.003421 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004163 | | 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | 0.003361 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003721 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003336 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004907 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004180 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003318 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003318 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009390 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008453 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007163 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003857 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011306 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009879 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008292 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004755 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009673 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011303 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007021 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009878 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007229 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008291 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004755 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009392 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008453 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007163 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003858 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004907 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004179 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003721 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003336 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003753 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008286 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004963 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003250 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003950 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004391 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003841 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006774 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005902 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004748 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003424 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003853 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003256 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003651 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005226 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006153 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004288 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003193 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008002 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006019 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003753 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003250 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008286 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004963 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003841 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003949 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004391 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008002 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005903 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003424 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003853 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004748 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003193 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003256 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006019 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006774 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003651 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005227 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.006153 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004288 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004528 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004020 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004069 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003569 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005150 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003305 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004106 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003208 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003353 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004220 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003641 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003342 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004528 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004020 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004218 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003641 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004106 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009674 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007022 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007229 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004069 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003208 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003353 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005150 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003305 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003342 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 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 : 7.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1859 % Double Excitation Contribution (+/-): 0.1834 % / 0.6307 % ||T1||/||T2|| : 11.0379 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 | | -0.692958 | | 7 2 | 1 1 | 25 | | 0.692971 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.018235 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.018235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6166 % Double Excitation Contribution (+/-): 0.3208 % / 1.0626 % ||T1||/||T2|| : 8.4430 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 | | 0.685948 | | 7 2 | 2 1 | 26 | | 0.685910 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.025923 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.025922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023524 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 : -109.4244693298892059 Iter. 1: Coupled cluster CCSD energy : -109.3348985706620056 Iter. 2: Coupled cluster CCSD energy : -109.3647059919766349 Iter. 3: Coupled cluster CCSD energy : -109.3685322009319805 Iter. 4: Coupled cluster CCSD energy : -109.3709747650705566 Iter. 5: Coupled cluster CCSD energy : -109.3714665666480528 Iter. 6: Coupled cluster CCSD energy : -109.3715652110742269 Iter. 7: Coupled cluster CCSD energy : -109.3715921272747806 Iter. 8: Coupled cluster CCSD energy : -109.3715976501475353 Iter. 9: Coupled cluster CCSD energy : -109.3715975735774748 Iter. 10: Coupled cluster CCSD energy : -109.3715978584808255 Iter. 11: Coupled cluster CCSD energy : -109.3715978268488840 Iter. 12: Coupled cluster CCSD energy : -109.3715978971034986 Iter. 13: Coupled cluster CCSD energy : -109.3715978741076640 Iter. 14: Coupled cluster CCSD energy : -109.3715978908068820 Iter. 15: Coupled cluster CCSD energy : -109.3715978887597231 CCSD energy converged to within 0.10D-07 is -109.371597888760 Final 2-norm of the CC vector function: 2.18399411D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8573436508 Total RSTAR energy: -109.4244693299 Total CCSD energy: -109.3715978888 +--------------------------------------------+ ! 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 0.4881603288 13.2835182624 2 0.5659445526 15.4001346612 3 0.6015767064 16.3697348900 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.883437559983236 @@ 1 2 -108.805653336201956 @@ 1 3 -108.770021182346412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9196 % Double Excitation Contribution : 97.0804 % ||T1||/||T2|| : 0.1734 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 | | 0.056063 | | 2 2 | 1 1 | 82 | | -0.099999 | | 3 3 | 1 1 | 97 | | -0.099999 | | 5 5 | 1 2 | 140 | | 0.040562 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.370465 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.370465 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.743433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.034174 Printed all double excitations greater than 0.197059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0042 % Double Excitation Contribution : 6.9958 % ||T1||/||T2|| : 3.6461 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 | | 0.946710 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.089453 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.089453 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.065647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.052899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8606 % Double Excitation Contribution : 33.1394 % ||T1||/||T2|| : 1.4204 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 | | -0.568679 | | 3 3 | 1 1 | 97 | | 0.568679 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.338077 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.146620 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.338077 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.146620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.163537 Printed all double excitations greater than 0.115134 -------------------------- 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 0.4875590845 13.2671575725 2 0.5373337848 14.6215960666 3 0.6153195570 16.7436968777 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.884038804293070 @@ 1 2 -108.834264103979621 @@ 1 3 -108.756278331749527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0893 % Double Excitation Contribution (+/-): 0.0880 % / 98.8226 % ||T1||/||T2|| : 0.1049 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 | | -0.069444 | | 3 3 | 1 1 | 97 | | 0.069444 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.953519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.020874 Printed all double excitations greater than 0.198908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3736 % Double Excitation Contribution (+/-): 0.3606 % / 1.2658 % ||T1||/||T2|| : 7.7772 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 | | 0.961853 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044305 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5117 % Double Excitation Contribution (+/-): 1.6803 % / 0.8080 % ||T1||/||T2|| : 6.2600 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 | | 0.670161 | | 3 3 | 1 1 | 97 | | 0.670161 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.111681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031549 ******************************************************************************* -------------------------- 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 0.4490494273 12.2192564951 2 0.5641981557 15.3526127849 3 0.6180420295 16.8177791213 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.922548461474065 @@ 2 2 -108.807399733075599 @@ 2 3 -108.753555859309571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6689 % Double Excitation Contribution : 28.3311 % ||T1||/||T2|| : 1.5905 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 | | 0.827611 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.106834 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.385974 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.164168 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.216868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.169315 Printed all double excitations greater than 0.106454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6108 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 | | 0.967812 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062938 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.043799 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.048396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5772 % Double Excitation Contribution : 58.4228 % ||T1||/||T2|| : 0.8436 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 | | -0.462958 | | 6 5 | 1 2 | 97 | | 0.429328 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.440111 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.155307 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.525340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.128961 Printed all double excitations greater than 0.152870 ******************************************************************************* -------------------------- 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 0.3829403169 10.4203360938 2 0.5339606325 14.5298079241 3 0.5458094734 14.8522312855 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.988657571816063 @@ 2 2 -108.837637256255249 @@ 2 3 -108.825788415381382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9873 % Double Excitation Contribution (+/-): 0.1905 % / 2.8222 % ||T1||/||T2|| : 5.6739 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 | | 0.962977 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047480 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.097574 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.037536 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.060754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6213 % Double Excitation Contribution (+/-): 10.7262 % / 64.6525 % ||T1||/||T2|| : 0.5715 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 | | -0.410373 | | 2 1 | 1 3 | 31 | | 0.256461 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.526246 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.310201 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.552226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.099240 Printed all double excitations greater than 0.173642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3411 % Double Excitation Contribution (+/-): 0.3351 % / 1.3238 % ||T1||/||T2|| : 7.6994 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 | | 0.964099 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035045 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.030540 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030955 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.043762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025760 ******************************************************************************* -------------------------- 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 0.4490494273 12.2192564951 2 0.5641981557 15.3526127849 3 0.6180420295 16.8177791213 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.922548461474037 @@ 3 2 -108.807399733075584 @@ 3 3 -108.753555859309529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6689 % Double Excitation Contribution : 28.3311 % ||T1||/||T2|| : 1.5905 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 | | 0.827611 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.164168 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.385974 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106834 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.216868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.169315 Printed all double excitations greater than 0.106454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5076 % Double Excitation Contribution : 4.4924 % ||T1||/||T2|| : 4.6108 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 | | 0.967812 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.043799 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062938 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.048396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5772 % Double Excitation Contribution : 58.4228 % ||T1||/||T2|| : 0.8436 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 | | -0.462958 | | 7 5 | 1 2 | 97 | | 0.429328 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.440111 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.525340 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.155307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.128961 Printed all double excitations greater than 0.152870 ******************************************************************************* -------------------------- 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 0.3829403169 10.4203360938 2 0.5339606325 14.5298079241 3 0.5458094734 14.8522312855 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.988657571816049 @@ 3 2 -108.837637256255235 @@ 3 3 -108.825788415381382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9873 % Double Excitation Contribution (+/-): 0.1905 % / 2.8222 % ||T1||/||T2|| : 5.6739 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 | | 0.962977 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.097574 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.037536 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047480 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.060754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6213 % Double Excitation Contribution (+/-): 10.7262 % / 64.6525 % ||T1||/||T2|| : 0.5715 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 | | -0.410373 | | 3 1 | 1 3 | 31 | | 0.256461 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.526246 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.310201 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.552226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.099240 Printed all double excitations greater than 0.173642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3411 % Double Excitation Contribution (+/-): 0.3351 % / 1.3238 % ||T1||/||T2|| : 7.6994 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 | | 0.964099 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035045 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.030540 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.043762 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.030955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025760 ******************************************************************************* -------------------------- 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 0.5499871138 14.9659106653 2 0.6015766845 16.3697342943 3 0.6259902297 17.0340606519 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.821610774915285 @@ 4 2 -108.770021204236912 @@ 4 3 -108.745607659066891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0334 % Double Excitation Contribution : 99.9666 % ||T1||/||T2|| : 0.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | -0.012336 | | 2 3 | 11 1 | 50 | | -0.003688 | | 3 2 | 4 1 | 28 | | 0.012335 | | 3 2 | 11 1 | 35 | | 0.003688 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482795 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482807 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482808 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.003657 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.5959 % Double Excitation Contribution : 46.4041 % ||T1||/||T2|| : 1.0747 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 | | 0.509153 | | 3 2 | 1 1 | 25 | | 0.509153 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.367004 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.238372 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.367004 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.238372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.146418 Printed all double excitations greater than 0.136241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4519 % Double Excitation Contribution : 25.5481 % ||T1||/||T2|| : 1.7071 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 | | -0.604042 | | 3 2 | 1 1 | 25 | | 0.604042 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223232 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.223232 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.223232 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.223232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.172571 Printed all double excitations greater than 0.101090 ******************************************************************************* -------------------------- 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 0.4875591107 13.2671582864 2 0.5452806392 14.8378409763 3 0.6208352655 16.8937869398 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.884038778057217 @@ 4 2 -108.826317249532337 @@ 4 3 -108.750762623290413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0892 % Double Excitation Contribution (+/-): 0.0880 % / 98.8227 % ||T1||/||T2|| : 0.1049 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 | | -0.069443 | | 3 2 | 1 1 | 25 | | -0.069443 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.486379 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.467140 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.486379 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.467140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.020873 Printed all double excitations greater than 0.198908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3188 % Double Excitation Contribution (+/-): 0.2261 % / 92.4551 % ||T1||/||T2|| : 0.2810 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 | | 0.185512 | | 3 2 | 1 1 | 25 | | -0.185512 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.492537 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.431060 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.492537 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.431060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.054107 Printed all double excitations greater than 0.192542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9467 % Double Excitation Contribution (+/-): 0.6914 % / 14.3619 % ||T1||/||T2|| : 2.3755 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 | | -0.643877 | | 3 2 | 1 1 | 25 | | 0.643877 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.104971 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.116673 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.203900 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.116673 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.203900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.184333 Printed all double excitations greater than 0.077597 ******************************************************************************* -------------------------- 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 0.2607431036 7.0951807733 2 0.4432214974 12.0606704549 3 0.5743301623 15.6283187086 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.110854785119145 @@ 5 2 -108.928376391395147 @@ 5 3 -108.797267726501261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9552 % Double Excitation Contribution : 4.0448 % ||T1||/||T2|| : 4.8706 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 | | 0.682642 | | 7 3 | 1 1 | 101 | | -0.682642 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.043455 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.043455 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048904 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049371 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.048904 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.049371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2359 % Double Excitation Contribution : 3.7641 % ||T1||/||T2|| : 5.0564 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 | | -0.245653 | | 5 1 | 2 3 | 58 | | -0.315358 | | 5 1 | 3 3 | 59 | | -0.271185 | | 6 2 | 1 1 | 85 | | 0.591338 | | 7 3 | 1 1 | 101 | | 0.591338 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049018 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2189 % Double Excitation Contribution : 5.7811 % ||T1||/||T2|| : 4.0371 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 | | 0.919092 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.060819 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.048289 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.078510 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.078510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.194133 Printed all double excitations greater than 0.048088 ******************************************************************************* -------------------------- 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 0.1448302170 3.9410306789 2 0.1964845483 5.3466165357 3 0.5225963366 14.2205697011 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.226767671801113 @@ 5 2 -109.175113340437349 @@ 5 3 -108.849001552190316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4039 % Double Excitation Contribution (+/-): 0.1697 % / 0.4264 % ||T1||/||T2|| : 12.9137 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 | | 0.686507 | | 7 3 | 1 1 | 101 | | 0.686507 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003260 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003242 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003753 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004566 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003789 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003850 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003229 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003753 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004566 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003789 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003850 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003229 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003260 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003242 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004108 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005573 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003537 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003927 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003098 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003207 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008178 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003990 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003098 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003927 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003207 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003990 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003683 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006276 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005573 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009826 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006071 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003537 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004503 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008178 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004108 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006658 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005139 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003096 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003096 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004195 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009800 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003835 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003173 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005572 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009800 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003173 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005572 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005783 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003721 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004431 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003192 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003959 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005161 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003608 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003751 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005783 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003557 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003721 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009611 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003451 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005176 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004090 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005929 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007872 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010101 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006524 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003838 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003492 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010101 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006939 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003209 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003849 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004195 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009800 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003173 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005572 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009800 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003835 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003173 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005572 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004431 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003192 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003959 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005161 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005783 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003721 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003608 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003751 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005783 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003557 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003721 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010101 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006939 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005176 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004090 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006524 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003838 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003492 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009611 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003451 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005929 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007872 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010101 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003209 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003849 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003098 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003098 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006276 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009826 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006071 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004503 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006658 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005139 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.003088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3283 % Double Excitation Contribution (+/-): 0.0979 % / 0.5738 % ||T1||/||T2|| : 12.1606 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 | | -0.689910 | | 7 3 | 1 1 | 101 | | 0.689910 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003450 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003356 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003788 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004591 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003769 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003854 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003309 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003788 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004591 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003769 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003854 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003309 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003450 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003356 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003667 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.011379 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013920 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009237 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006394 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003351 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009470 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006812 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003774 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004910 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003924 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003590 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003829 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007718 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003890 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003351 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003774 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003890 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004910 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003590 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003829 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.011379 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003550 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013920 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009237 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006394 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007718 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003667 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009470 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006812 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003924 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004299 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010019 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003896 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003450 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005617 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003793 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004169 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003329 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003977 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005040 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003962 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003690 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005486 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003564 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003606 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009998 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003486 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005114 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004020 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004587 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.006192 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008186 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009993 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006874 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003402 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003828 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004299 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003793 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010019 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003896 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003450 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005617 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004169 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003329 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003977 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005040 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003962 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003690 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005486 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003564 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003606 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003402 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005114 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004587 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004020 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006874 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009998 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003486 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006192 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.008186 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009993 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003828 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004691 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005251 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005956 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005680 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004329 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005816 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004192 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004691 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005251 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005956 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003550 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005680 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004329 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005816 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3077 % Double Excitation Contribution (+/-): 0.2948 % / 1.3975 % ||T1||/||T2|| : 7.6218 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 | | 0.865220 | | 5 1 | 2 3 | 58 | | 0.325647 | | 5 1 | 3 3 | 59 | | 0.341463 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.037762 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.037762 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027221 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026018 ******************************************************************************* -------------------------- 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 0.2535648737 6.8998512005 2 0.5672339571 15.4352211427 3 0.7041588591 19.1611372601 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.118033015057549 @@ 6 2 -108.804363931691242 @@ 6 3 -108.667439029647568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3143 % Double Excitation Contribution : 5.6857 % ||T1||/||T2|| : 4.0728 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 | | 0.955471 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.052444 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.081370 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133153 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2858 % Double Excitation Contribution : 4.7142 % ||T1||/||T2|| : 4.4958 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 | | 0.898981 | | 5 2 | 2 1 | 50 | | 0.228485 | | 5 2 | 3 1 | 51 | | 0.284263 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044686 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067301 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051161 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3024 % Double Excitation Contribution : 7.6976 % ||T1||/||T2|| : 3.4628 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 | | 0.335407 | | 5 2 | 2 1 | 50 | | -0.784748 | | 5 2 | 3 1 | 51 | | -0.388330 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.100159 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.125502 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.063377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055489 ******************************************************************************* -------------------------- 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 0.2092935983 5.6951685162 2 0.5339043727 14.5282770182 3 0.6824708963 18.5709777709 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.162304290455154 @@ 6 2 -108.837693516011754 @@ 6 3 -108.689126992473930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7109 % Double Excitation Contribution (+/-): 0.2297 % / 1.0594 % ||T1||/||T2|| : 8.7507 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 | | 0.974740 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.047897 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031114 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8897 % Double Excitation Contribution (+/-): 0.1792 % / 0.9312 % ||T1||/||T2|| : 9.4373 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 | | 0.839649 | | 5 2 | 2 1 | 50 | | 0.336608 | | 5 2 | 3 1 | 51 | | 0.386876 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030328 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3922 % Double Excitation Contribution (+/-): 0.2248 % / 1.3830 % ||T1||/||T2|| : 7.8228 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 | | -0.474137 | | 5 2 | 2 1 | 50 | | 0.733088 | | 5 2 | 3 1 | 51 | | 0.371566 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.033143 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.026246 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.031591 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.035756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 ******************************************************************************* -------------------------- 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 0.2535648737 6.8998512005 2 0.5672339571 15.4352211427 3 0.7041588591 19.1611372601 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.118033015057534 @@ 7 2 -108.804363931691228 @@ 7 3 -108.667439029647554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3143 % Double Excitation Contribution : 5.6857 % ||T1||/||T2|| : 4.0728 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 | | 0.955471 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.052444 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133153 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.081370 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2858 % Double Excitation Contribution : 4.7142 % ||T1||/||T2|| : 4.4958 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 | | 0.898981 | | 5 3 | 2 1 | 58 | | 0.228485 | | 5 3 | 3 1 | 59 | | 0.284263 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044686 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067301 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051161 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.047583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3024 % Double Excitation Contribution : 7.6976 % ||T1||/||T2|| : 3.4628 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 | | 0.335407 | | 5 3 | 2 1 | 58 | | -0.784748 | | 5 3 | 3 1 | 59 | | -0.388330 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.100159 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.125502 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.063377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192148 Printed all double excitations greater than 0.055489 ******************************************************************************* -------------------------- 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 0.2092935983 5.6951685162 2 0.5339043727 14.5282770182 3 0.6824708963 18.5709777710 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.162304290455154 @@ 7 2 -108.837693516011740 @@ 7 3 -108.689126992473916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7109 % Double Excitation Contribution (+/-): 0.2297 % / 1.0594 % ||T1||/||T2|| : 8.7507 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 | | 0.974740 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031114 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025007 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.047897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8897 % Double Excitation Contribution (+/-): 0.1792 % / 0.9312 % ||T1||/||T2|| : 9.4373 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 | | 0.839649 | | 5 3 | 2 1 | 58 | | 0.336608 | | 5 3 | 3 1 | 59 | | 0.386876 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030328 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.026298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3922 % Double Excitation Contribution (+/-): 0.2248 % / 1.3830 % ||T1||/||T2|| : 7.8228 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 | | -0.474137 | | 5 3 | 2 1 | 58 | | 0.733088 | | 5 3 | 3 1 | 59 | | 0.371566 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.031591 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.033143 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.026246 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.035756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 ******************************************************************************* -------------------------- 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 0.2405755290 6.5463931499 2 0.2607432642 7.0951851415 3 0.7540353419 20.5183453973 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.131022359805328 @@ 8 2 -109.110854624587589 @@ 8 3 -108.617562546822711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1508 % Double Excitation Contribution : 2.8492 % ||T1||/||T2|| : 5.8393 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 | | 0.685288 | | 7 2 | 1 1 | 25 | | -0.685288 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006883 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008836 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007047 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006883 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008836 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007047 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007383 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007383 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012007 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008089 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009720 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007972 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010595 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025890 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.016177 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014965 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010989 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008116 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.018934 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022352 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015745 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010989 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009187 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011790 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008452 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010595 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.018934 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022352 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015745 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010989 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009187 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025890 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.016177 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014965 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010989 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008116 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011790 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008452 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009720 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007972 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012007 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008089 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008569 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019771 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011022 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019771 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011022 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007717 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.006762 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008205 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009887 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.011308 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007355 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011308 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007355 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009369 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009369 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020536 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020536 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013966 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013966 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008175 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008569 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019771 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011022 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019771 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011022 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.011308 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007355 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007717 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.006762 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008205 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009887 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011308 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007355 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020536 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009369 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009369 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013966 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013966 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020536 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008175 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010595 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.013325 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.013446 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.008812 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010989 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007067 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012195 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008661 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014483 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008778 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011790 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008452 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007759 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007239 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.019621 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.009593 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010989 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008138 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007605 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010595 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.019621 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.009593 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010989 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008138 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011790 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.013325 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.013446 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.008812 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010989 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007067 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008452 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007759 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014483 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008778 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007605 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012195 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008661 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.006752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9552 % Double Excitation Contribution : 4.0448 % ||T1||/||T2|| : 4.8707 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 | | 0.682640 | | 7 2 | 1 1 | 25 | | 0.682640 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.048903 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049372 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.048903 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8849 % Double Excitation Contribution : 9.1151 % ||T1||/||T2|| : 3.1577 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 | | 0.660912 | | 7 2 | 2 1 | 26 | | 0.660977 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.068594 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.080724 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.080730 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.068588 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.092589 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.073469 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.073463 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.092583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190667 Printed all double excitations greater than 0.060382 ******************************************************************************* -------------------------- 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 0.1964839445 5.3466001036 2 0.2321392657 6.3168307499 3 0.7510950650 20.4383363927 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.175113944306986 @@ 8 2 -109.139458623032240 @@ 8 3 -108.620502823729296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3283 % Double Excitation Contribution (+/-): 0.0979 % / 0.5738 % ||T1||/||T2|| : 12.1604 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 | | 0.689908 | | 7 2 | 1 1 | 25 | | 0.689908 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003450 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003357 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003450 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003357 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003788 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004590 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003769 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003788 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004590 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003769 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003854 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003854 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005489 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004015 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003309 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003309 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007191 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007030 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005284 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011910 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008682 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007621 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004184 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011910 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003549 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008682 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007621 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004184 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007191 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007030 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005284 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005489 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004015 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004299 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010020 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003450 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005617 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003793 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003896 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004168 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003329 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003978 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005041 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005485 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003606 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003966 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003689 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003564 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009997 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003486 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005114 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004020 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004587 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003402 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006190 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008186 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004329 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009993 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006874 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003828 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004299 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003793 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003896 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010020 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003450 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005617 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005485 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003606 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004168 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003329 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003978 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005041 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003966 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003689 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003564 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009993 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005114 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004587 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004020 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003402 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006874 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009997 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003486 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006190 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008186 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004329 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003828 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004692 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005252 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.005419 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005558 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003652 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005680 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003590 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006666 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004099 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003351 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005817 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004192 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003891 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003463 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006571 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003774 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004692 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005252 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006571 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003351 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005817 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.005419 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003549 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005558 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.003652 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005680 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004192 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003891 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006666 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004099 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003774 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003590 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9372 % Double Excitation Contribution (+/-): 0.1181 % / 0.9447 % ||T1||/||T2|| : 9.6485 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 | | -0.691230 | | 7 2 | 1 1 | 25 | | 0.691230 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.024411 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024772 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.024411 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6763 % Double Excitation Contribution (+/-): 0.2318 % / 2.0920 % ||T1||/||T2|| : 6.4834 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 | | 0.680642 | | 7 2 | 2 1 | 26 | | 0.680625 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.039342 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.039341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197663 Printed all double excitations greater than 0.030488 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 : -109.3715978887597231 Iter. 1: Coupled cluster CC3 energy : -109.4125007730554699 Iter. 2: Coupled cluster CC3 energy : -109.4049966856256191 Iter. 3: Coupled cluster CC3 energy : -109.4063779316446698 Iter. 4: Coupled cluster CC3 energy : -109.4066118235811587 Iter. 5: Coupled cluster CC3 energy : -109.4067041969829290 Iter. 6: Coupled cluster CC3 energy : -109.4067477390088925 Iter. 7: Coupled cluster CC3 energy : -109.4067633074890722 Iter. 8: Coupled cluster CC3 energy : -109.4067653227243255 Iter. 9: Coupled cluster CC3 energy : -109.4067660410747465 Iter. 10: Coupled cluster CC3 energy : -109.4067660637282557 Iter. 11: Coupled cluster CC3 energy : -109.4067662714626863 Iter. 12: Coupled cluster CC3 energy : -109.4067662785511175 CC3 energy converged to within 0.10D-07 is -109.406766278551 Final 2-norm of the CC vector function: 3.54657736D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8573436508 Total RSTAR energy: -109.3715978888 Total CC3 energy: -109.4067662786 +--------------------------------------------+ ! 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= 0.601577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3935451971 10.7089095615 2 0.5200893134 14.1523501314 3 0.5355042365 14.5718115244 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.013221081480310 @@ 1 2 -108.886676965114347 @@ 1 3 -108.871262042091018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3816 % Double Excitation Contribution : 98.6184 % ||T1||/||T2|| : 0.1184 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 | | 0.039772 | | 2 2 | 1 1 | 82 | | -0.068271 | | 3 3 | 1 1 | 97 | | -0.068271 | | 5 5 | 1 2 | 140 | | 0.024092 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363123 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363123 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.023508 Printed all double excitations greater than 0.198614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1127 % Double Excitation Contribution : 98.8873 % ||T1||/||T2|| : 0.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.039423 | | 2 2 | 1 1 | 82 | | 0.063367 | | 3 3 | 1 1 | 97 | | -0.063367 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.396158 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.396158 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.489496 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.489496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8959 Printed all single excitations greater than 0.021097 Printed all double excitations greater than 0.198884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2551 % Double Excitation Contribution : 87.7449 % ||T1||/||T2|| : 0.3737 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 | | -0.236882 | | 3 3 | 1 1 | 97 | | 0.236882 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.338725 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.338725 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.237258 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.237258 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.450965 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.450965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.070015 Printed all double excitations greater than 0.187345 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= 0.535504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395598 10.764782 2 0.523076 14.233609 3 0.537399 14.623365 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= 0.537399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395544 10.763287 2 0.522995 14.231418 3 0.537349 14.622004 Converged root to diff. 0.000050 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.869417496400160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3972 % Double Excitation Contribution : 98.6028 % ||T1||/||T2|| : 0.1190 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 | | 0.039607 | | 2 2 | 1 1 | 82 | | -0.068734 | | 3 3 | 1 1 | 97 | | -0.068734 | | 5 5 | 1 2 | 140 | | 0.024349 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363199 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363199 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.023641 Printed all double excitations greater than 0.198598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1864 % Double Excitation Contribution : 98.8136 % ||T1||/||T2|| : 0.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.038928 | | 2 2 | 1 1 | 82 | | 0.066235 | | 3 3 | 1 1 | 97 | | -0.066235 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.386497 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.386497 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.496230 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.496230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8953 Printed all single excitations greater than 0.021784 Printed all double excitations greater than 0.198810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1963 % Double Excitation Contribution : 86.8037 % ||T1||/||T2|| : 0.3899 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 | | -0.246119 | | 3 3 | 1 1 | 97 | | 0.246119 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.345623 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.345623 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.231529 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.231529 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.443580 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.443580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.072653 Printed all double excitations greater than 0.186337 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= 0.522995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395976 10.775057 2 0.523621 14.248448 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= 0.523621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395958 10.774568 2 0.523595 14.247756 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.883170865469324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3988 % Double Excitation Contribution : 98.6012 % ||T1||/||T2|| : 0.1191 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 | | 0.039587 | | 2 2 | 1 1 | 82 | | -0.068777 | | 3 3 | 1 1 | 97 | | -0.068777 | | 5 5 | 1 2 | 140 | | 0.024365 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363212 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363212 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.023654 Printed all double excitations greater than 0.198596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2062 % Double Excitation Contribution : 98.7938 % ||T1||/||T2|| : 0.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.038847 | | 2 2 | 1 1 | 82 | | 0.066957 | | 3 3 | 1 1 | 97 | | -0.066957 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.384729 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.384729 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.497256 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.497256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8950 Printed all single excitations greater than 0.021965 Printed all double excitations greater than 0.198790 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399653 10.875102 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399554 10.872430 Converged root to diff. 0.000098 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.007211816500003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4279 % Double Excitation Contribution : 98.5721 % ||T1||/||T2|| : 0.1204 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 | | 0.039299 | | 2 2 | 1 1 | 82 | | -0.069626 | | 3 3 | 1 1 | 97 | | -0.069626 | | 5 5 | 1 2 | 140 | | 0.024838 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363385 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363385 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.755861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.023899 Printed all double excitations greater than 0.198567 -------------------------- 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= 0.615320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3957341320 10.7684735115 2 0.5260690471 14.3150669622 3 0.5635718550 15.3355702751 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.011032146526290 @@ 1 2 -108.880697231428201 @@ 1 3 -108.843194423597595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5284 % Double Excitation Contribution (+/-): 0.0751 % / 99.3966 % ||T1||/||T2|| : 0.0729 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 | | -0.046814 | | 3 3 | 1 1 | 97 | | 0.046814 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.014538 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8641 % Double Excitation Contribution (+/-): 0.4666 % / 1.6693 % ||T1||/||T2|| : 6.7690 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 | | 0.959477 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049861 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7011 % Double Excitation Contribution (+/-): 59.7310 % / 5.5679 % ||T1||/||T2|| : 0.7290 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 | | 0.394112 | | 3 3 | 1 1 | 97 | | 0.394120 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.736112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.117815 Printed all double excitations greater than 0.161615 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= 0.563572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397313 10.811435 2 0.526401 14.324087 3 0.565358 15.384181 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= 0.565358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397259 10.809976 2 0.526396 14.323956 3 0.565322 15.383191 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.841444381080578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5311 % Double Excitation Contribution (+/-): 0.0751 % / 99.3939 % ||T1||/||T2|| : 0.0731 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 | | -0.046944 | | 3 3 | 1 1 | 97 | | 0.046944 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.014575 Printed all double excitations greater than 0.199468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8763 % Double Excitation Contribution (+/-): 0.4639 % / 1.6599 % ||T1||/||T2|| : 6.7887 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 | | 0.959621 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049713 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1544 % Double Excitation Contribution (+/-): 57.4774 % / 5.3682 % ||T1||/||T2|| : 0.7689 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 | | 0.408483 | | 3 3 | 1 1 | 97 | | 0.408490 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.722044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.121909 Printed all double excitations greater than 0.158550 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= 0.526396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398414 10.841408 2 0.526637 14.330523 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= 0.526637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398407 10.841216 2 0.526636 14.330506 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.880129868239294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5340 % Double Excitation Contribution (+/-): 0.0750 % / 99.3910 % ||T1||/||T2|| : 0.0733 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 | | -0.047086 | | 3 3 | 1 1 | 97 | | 0.047086 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.014615 Printed all double excitations greater than 0.199465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8844 % Double Excitation Contribution (+/-): 0.4620 % / 1.6536 % ||T1||/||T2|| : 6.8021 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 | | 0.959698 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049604 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029090 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402012 10.939294 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401914 10.936644 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.004851994219052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5451 % Double Excitation Contribution (+/-): 0.0750 % / 99.3799 % ||T1||/||T2|| : 0.0740 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 | | -0.047633 | | 3 3 | 1 1 | 97 | | 0.047633 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.014766 Printed all double excitations greater than 0.199454 ******************************************************************************* -------------------------- 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= 0.618042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4038390715 10.9890201333 2 0.5246739656 14.2771048626 3 0.5403668430 14.7041297779 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.002927207060395 @@ 2 2 -108.882092312963152 @@ 2 3 -108.866399435597870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2062 % Double Excitation Contribution : 60.7938 % ||T1||/||T2|| : 0.8031 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 | | 0.608366 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.572384 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.216674 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.401210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.125230 Printed all double excitations greater than 0.155941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6488 % Double Excitation Contribution : 60.3512 % ||T1||/||T2|| : 0.8105 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 | | 0.613100 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.478968 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.535906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.125935 Printed all double excitations greater than 0.155372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7726 % Double Excitation Contribution : 11.2274 % ||T1||/||T2|| : 2.8119 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 | | 0.916966 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.075015 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.135481 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.076074 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.174883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.188438 Printed all double excitations greater than 0.067015 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= 0.540367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405886 11.044726 2 0.527123 14.343757 3 0.541726 14.741111 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= 0.541726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405847 11.043669 2 0.527094 14.342969 3 0.541706 14.740564 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.865060493120552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2744 % Double Excitation Contribution : 59.7256 % ||T1||/||T2|| : 0.8212 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 | | 0.616746 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.567467 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.215246 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.395963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.126924 Printed all double excitations greater than 0.154565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8625 % Double Excitation Contribution : 60.1375 % ||T1||/||T2|| : 0.8142 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 | | 0.614825 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.467315 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.541453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.126274 Printed all double excitations greater than 0.155097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5703 % Double Excitation Contribution : 10.4297 % ||T1||/||T2|| : 2.9305 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 | | 0.922897 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.075044 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.128694 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.069126 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.161472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189283 Printed all double excitations greater than 0.064590 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= 0.527094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406220 11.053812 2 0.527529 14.354805 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= 0.527529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406208 11.053480 2 0.527520 14.354555 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.879246080969608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4636 % Double Excitation Contribution : 59.5364 % ||T1||/||T2|| : 0.8244 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 | | 0.618222 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.566623 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.215008 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.394980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.127222 Printed all double excitations greater than 0.154320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8744 % Double Excitation Contribution : 60.1256 % ||T1||/||T2|| : 0.8144 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 | | 0.614910 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.465480 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.542407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.126292 Printed all double excitations greater than 0.155081 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409068 11.131295 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409007 11.129653 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.997759055750990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9810 % Double Excitation Contribution : 58.0190 % ||T1||/||T2|| : 0.8506 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 | | 0.629916 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.559584 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213029 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.387317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.129585 Printed all double excitations greater than 0.152340 ******************************************************************************* -------------------------- 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= 0.545809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3726162375 10.1394036018 2 0.4225651625 11.4985829899 3 0.4750308726 12.9262475869 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.034150041038473 @@ 2 2 -108.984201116074885 @@ 2 3 -108.931735405915916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0270 % Double Excitation Contribution (+/-): 0.1726 % / 7.8004 % ||T1||/||T2|| : 3.3974 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 | | 0.938154 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.176968 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.163418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6603 % Double Excitation Contribution (+/-): 19.0075 % / 75.3322 % ||T1||/||T2|| : 0.2449 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 | | -0.049827 | | 2 1 | 1 3 | 31 | | 0.151319 | | 6 5 | 1 2 | 97 | | 0.151269 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.591438 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.416694 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.557146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.047583 Printed all double excitations greater than 0.194257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8054 % Double Excitation Contribution (+/-): 30.1178 % / 40.0768 % ||T1||/||T2|| : 0.6516 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 | | 0.523903 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.527927 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.408634 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.435851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.109189 Printed all double excitations greater than 0.167564 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= 0.475031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373310 10.158287 2 0.425411 11.576030 3 0.478026 13.007758 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= 0.478026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373283 10.157539 2 0.425294 11.572851 3 0.477903 13.004405 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= 0.477903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373283 10.157551 2 0.425299 11.572977 3 0.477908 13.004541 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.928858187528704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3255 % Double Excitation Contribution (+/-): 0.1733 % / 7.5011 % ||T1||/||T2|| : 3.4685 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 | | 0.939700 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.173676 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.158333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6078 % Double Excitation Contribution (+/-): 18.6982 % / 75.6940 % ||T1||/||T2|| : 0.2437 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 | | -0.051157 | | 2 1 | 1 3 | 31 | | 0.154054 | | 6 5 | 1 2 | 97 | | 0.146275 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.591072 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.413174 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.561766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.047362 Printed all double excitations greater than 0.194311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5387 % Double Excitation Contribution (+/-): 30.6213 % / 40.8400 % ||T1||/||T2|| : 0.6319 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 | | 0.511860 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.532209 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.416404 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.437224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.106843 Printed all double excitations greater than 0.169070 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= 0.425299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373764 10.170647 2 0.427318 11.627920 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= 0.427318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373762 10.170582 2 0.427243 11.625865 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.979523591350301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5301 % Double Excitation Contribution (+/-): 0.1740 % / 7.2959 % ||T1||/||T2|| : 3.5195 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 | | 0.940757 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.171342 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.154811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192385 Printed all double excitations greater than 0.054662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5809 % Double Excitation Contribution (+/-): 18.4826 % / 75.9365 % ||T1||/||T2|| : 0.2431 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 | | -0.052137 | | 2 1 | 1 3 | 31 | | 0.155944 | | 6 5 | 1 2 | 97 | | 0.142960 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.590859 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.410700 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.564844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.047248 Printed all double excitations greater than 0.194339 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374216 10.182935 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374216 10.182937 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.032550208040135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7164 % Double Excitation Contribution (+/-): 0.1752 % / 7.1084 % ||T1||/||T2|| : 3.5678 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 | | 0.941723 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.169145 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.151597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053976 ******************************************************************************* -------------------------- 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= 0.618042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4038390715 10.9890201333 2 0.5246739656 14.2771048626 3 0.5403668430 14.7041297779 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.002927207060395 @@ 3 2 -108.882092312963152 @@ 3 3 -108.866399435597870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2062 % Double Excitation Contribution : 60.7938 % ||T1||/||T2|| : 0.8031 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 | | 0.608366 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.216674 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.572384 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.401210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.125230 Printed all double excitations greater than 0.155941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6488 % Double Excitation Contribution : 60.3512 % ||T1||/||T2|| : 0.8105 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 | | 0.613100 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.535906 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.478968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.125935 Printed all double excitations greater than 0.155372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7726 % Double Excitation Contribution : 11.2274 % ||T1||/||T2|| : 2.8119 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 | | 0.916966 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.075015 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.076074 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.135481 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.174883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.188438 Printed all double excitations greater than 0.067015 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= 0.540367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405886 11.044726 2 0.527123 14.343757 3 0.541726 14.741111 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= 0.541726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405847 11.043669 2 0.527094 14.342969 3 0.541706 14.740564 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.865060493120552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2744 % Double Excitation Contribution : 59.7256 % ||T1||/||T2|| : 0.8212 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 | | 0.616746 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215246 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.567467 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.395963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.126924 Printed all double excitations greater than 0.154565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8625 % Double Excitation Contribution : 60.1375 % ||T1||/||T2|| : 0.8142 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 | | 0.614825 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.541453 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.467315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.126274 Printed all double excitations greater than 0.155097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5703 % Double Excitation Contribution : 10.4297 % ||T1||/||T2|| : 2.9305 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 | | 0.922897 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.075044 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.069126 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.128694 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.161472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189283 Printed all double excitations greater than 0.064590 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= 0.527094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406220 11.053812 2 0.527529 14.354805 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= 0.527529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406208 11.053480 2 0.527520 14.354555 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.879246080969622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4636 % Double Excitation Contribution : 59.5364 % ||T1||/||T2|| : 0.8244 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 | | 0.618222 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215008 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.566623 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.394980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.127222 Printed all double excitations greater than 0.154320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8744 % Double Excitation Contribution : 60.1256 % ||T1||/||T2|| : 0.8144 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 | | 0.614910 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.542407 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.465480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.126292 Printed all double excitations greater than 0.155081 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409068 11.131295 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409007 11.129653 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.997759055750990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9810 % Double Excitation Contribution : 58.0190 % ||T1||/||T2|| : 0.8506 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 | | 0.629916 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213029 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.559584 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.387317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.129585 Printed all double excitations greater than 0.152340 ******************************************************************************* -------------------------- 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= 0.545809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3726162375 10.1394036018 2 0.4225651625 11.4985829899 3 0.4750308726 12.9262475869 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.034150041038473 @@ 3 2 -108.984201116074885 @@ 3 3 -108.931735405915916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0270 % Double Excitation Contribution (+/-): 0.1726 % / 7.8004 % ||T1||/||T2|| : 3.3974 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 | | 0.938154 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.176968 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.163418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6603 % Double Excitation Contribution (+/-): 19.0075 % / 75.3322 % ||T1||/||T2|| : 0.2449 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 | | -0.049827 | | 3 1 | 1 3 | 31 | | 0.151319 | | 7 5 | 1 2 | 97 | | 0.151269 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.591438 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.416694 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.557146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.047583 Printed all double excitations greater than 0.194257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8054 % Double Excitation Contribution (+/-): 30.1178 % / 40.0768 % ||T1||/||T2|| : 0.6516 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 | | 0.523903 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.408634 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.527927 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.435851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.109189 Printed all double excitations greater than 0.167564 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= 0.475031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373310 10.158287 2 0.425411 11.576030 3 0.478026 13.007758 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= 0.478026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373283 10.157539 2 0.425294 11.572851 3 0.477903 13.004405 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= 0.477903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373283 10.157551 2 0.425299 11.572977 3 0.477908 13.004541 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.928858187528704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3255 % Double Excitation Contribution (+/-): 0.1733 % / 7.5011 % ||T1||/||T2|| : 3.4685 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 | | 0.939700 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.173676 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.158333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6078 % Double Excitation Contribution (+/-): 18.6982 % / 75.6940 % ||T1||/||T2|| : 0.2437 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 | | -0.051157 | | 3 1 | 1 3 | 31 | | 0.154054 | | 7 5 | 1 2 | 97 | | 0.146275 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.591072 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.413174 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.561766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.047362 Printed all double excitations greater than 0.194311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5387 % Double Excitation Contribution (+/-): 30.6213 % / 40.8400 % ||T1||/||T2|| : 0.6319 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 | | 0.511860 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.416404 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.532209 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.437224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.106843 Printed all double excitations greater than 0.169070 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= 0.425299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373764 10.170647 2 0.427318 11.627920 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= 0.427318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373762 10.170582 2 0.427243 11.625865 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.979523591350301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5301 % Double Excitation Contribution (+/-): 0.1740 % / 7.2959 % ||T1||/||T2|| : 3.5195 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 | | 0.940757 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.171342 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.154811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192385 Printed all double excitations greater than 0.054662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5809 % Double Excitation Contribution (+/-): 18.4826 % / 75.9365 % ||T1||/||T2|| : 0.2431 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 | | -0.052137 | | 3 1 | 1 3 | 31 | | 0.155944 | | 7 5 | 1 2 | 97 | | 0.142960 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.590859 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.410700 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.564844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.047248 Printed all double excitations greater than 0.194339 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374216 10.182935 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374216 10.182937 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.032550208040135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7164 % Double Excitation Contribution (+/-): 0.1752 % / 7.1084 % ||T1||/||T2|| : 3.5678 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 | | 0.941723 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.169145 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.151597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053976 ******************************************************************************* -------------------------- 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= 0.625990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4617117299 12.5638152758 2 0.5189358750 14.1209634748 3 0.5347788899 14.5520738412 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.945054548679309 @@ 4 2 -108.887830403555839 @@ 4 3 -108.871987388622330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0294 % Double Excitation Contribution : 99.9706 % ||T1||/||T2|| : 0.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | -0.011503 | | 2 3 | 11 1 | 50 | | -0.003655 | | 3 2 | 4 1 | 28 | | 0.011503 | | 3 2 | 11 1 | 35 | | 0.003655 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482567 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482567 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482567 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.003429 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5796 % Double Excitation Contribution : 99.4204 % ||T1||/||T2|| : 0.0764 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 | | -0.045512 | | 3 2 | 1 1 | 25 | | -0.045512 | | 4 1 | 1 3 | 17 | | -0.028931 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.584326 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.213097 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.498453 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.213097 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.498453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.015227 Printed all double excitations greater than 0.199420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7445 % Double Excitation Contribution : 93.2555 % ||T1||/||T2|| : 0.2689 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 | | 0.175642 | | 3 2 | 1 1 | 25 | | 0.175642 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.360411 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.594538 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.594538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.051940 Printed all double excitations greater than 0.193138 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= 0.534779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464305 12.634395 2 0.523108 14.234495 3 0.537419 14.623919 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= 0.537419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464232 12.632403 2 0.522993 14.231371 3 0.537345 14.621903 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.869421212327580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | -0.011521 | | 2 3 | 11 1 | 50 | | -0.003657 | | 3 2 | 4 1 | 28 | | 0.011521 | | 3 2 | 11 1 | 35 | | 0.003657 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482490 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482490 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482490 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.003434 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6355 % Double Excitation Contribution : 99.3645 % ||T1||/||T2|| : 0.0800 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 | | -0.048491 | | 3 2 | 1 1 | 25 | | -0.048491 | | 4 1 | 1 3 | 17 | | -0.028457 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.565083 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219135 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.506365 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219135 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.506365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.015944 Printed all double excitations greater than 0.199363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5447 % Double Excitation Contribution : 92.4553 % ||T1||/||T2|| : 0.2857 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 | | 0.186100 | | 3 2 | 1 1 | 25 | | 0.186100 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.349782 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.596449 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.596449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.054935 Printed all double excitations greater than 0.192307 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= 0.522993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464630 12.643222 2 0.523620 14.248432 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= 0.523620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464613 12.642753 2 0.523593 14.247702 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.883172830246451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | -0.011522 | | 2 3 | 11 1 | 50 | | -0.003658 | | 3 2 | 4 1 | 28 | | 0.011522 | | 3 2 | 11 1 | 35 | | 0.003658 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482483 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482483 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482483 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.003434 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6454 % Double Excitation Contribution : 99.3546 % ||T1||/||T2|| : 0.0806 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 | | -0.048984 | | 3 2 | 1 1 | 25 | | -0.048984 | | 4 1 | 1 3 | 17 | | -0.028404 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.562591 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219643 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.507443 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219643 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.507443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.016067 Printed all double excitations greater than 0.199354 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466201 12.685971 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466159 12.684824 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.940607561828870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | -0.011537 | | 2 3 | 11 1 | 50 | | -0.003661 | | 3 2 | 4 1 | 28 | | 0.011537 | | 3 2 | 11 1 | 35 | | 0.003661 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482440 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482440 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482440 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.003439 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- 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= 0.620835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3955624521 10.7638018642 2 0.4471172976 12.1666805730 3 0.5128422723 13.9551481095 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.011203826412498 @@ 4 2 -108.959648980911282 @@ 4 3 -108.893924006294512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5279 % Double Excitation Contribution (+/-): 0.0751 % / 99.3970 % ||T1||/||T2|| : 0.0729 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 | | -0.046792 | | 3 2 | 1 1 | 25 | | -0.046792 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483133 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472601 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483133 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.014532 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9284 % Double Excitation Contribution (+/-): 0.2190 % / 97.8527 % ||T1||/||T2|| : 0.1402 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 | | 0.093165 | | 3 2 | 1 1 | 25 | | -0.093165 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.469288 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.469209 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.469288 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.469209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.027773 Printed all double excitations greater than 0.198062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0107 % Double Excitation Contribution (+/-): 0.7528 % / 97.2365 % ||T1||/||T2|| : 0.1432 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 | | 0.093746 | | 3 2 | 1 1 | 25 | | -0.093746 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.886578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8964 Printed all single excitations greater than 0.028360 Printed all double excitations greater than 0.197979 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= 0.512842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398810 10.852178 2 0.450983 12.271885 3 0.517789 14.089745 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= 0.517789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398666 10.848266 2 0.450814 12.267281 3 0.517572 14.083856 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= 0.517572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398673 10.848438 2 0.450822 12.267481 3 0.517582 14.084110 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.889184751111486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5362 % Double Excitation Contribution (+/-): 0.0750 % / 99.3888 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.047197 | | 3 2 | 1 1 | 25 | | -0.047197 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483118 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472408 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483118 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.014645 Printed all double excitations greater than 0.199463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0065 % Double Excitation Contribution (+/-): 0.2160 % / 97.7774 % ||T1||/||T2|| : 0.1431 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 | | 0.095070 | | 3 2 | 1 1 | 25 | | -0.095070 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.471585 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.468120 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.471585 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.468120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.028330 Printed all double excitations greater than 0.197983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2299 % Double Excitation Contribution (+/-): 0.7685 % / 97.0016 % ||T1||/||T2|| : 0.1510 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 | | 0.099100 | | 3 2 | 1 1 | 25 | | -0.099100 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.198149 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.886210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.029866 Printed all double excitations greater than 0.197758 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= 0.450822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400573 10.900153 2 0.453053 12.328205 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= 0.453053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400511 10.898458 2 0.452982 12.326269 Converged root to diff. 0.000071 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.953784228780250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5405 % Double Excitation Contribution (+/-): 0.0750 % / 99.3844 % ||T1||/||T2|| : 0.0737 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 | | -0.047409 | | 3 2 | 1 1 | 25 | | -0.047409 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483122 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472298 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483122 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.014704 Printed all double excitations greater than 0.199459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0532 % Double Excitation Contribution (+/-): 0.2145 % / 97.7323 % ||T1||/||T2|| : 0.1448 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 | | 0.096189 | | 3 2 | 1 1 | 25 | | -0.096189 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472854 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.467455 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.472854 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.467455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.028658 Printed all double excitations greater than 0.197936 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401954 10.937718 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401915 10.936657 Converged root to diff. 0.000039 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.004851512933058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5437 % Double Excitation Contribution (+/-): 0.0750 % / 99.3813 % ||T1||/||T2|| : 0.0739 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 | | -0.047559 | | 3 2 | 1 1 | 25 | | -0.047559 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483121 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472223 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483121 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.014747 Printed all double excitations greater than 0.199456 ******************************************************************************* -------------------------- 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= 0.574330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2477590400 6.7418664298 2 0.3876010320 10.5471606016 3 0.5586145811 15.2006759926 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.159007238518214 @@ 5 2 -109.019165246562139 @@ 5 3 -108.848151697412803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7592 % Double Excitation Contribution : 4.2408 % ||T1||/||T2|| : 4.7519 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 | | 0.684020 | | 7 3 | 1 1 | 101 | | -0.684020 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.060782 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056800 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.060782 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2176 % Double Excitation Contribution : 3.7824 % ||T1||/||T2|| : 5.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 58 | | -0.250348 | | 5 1 | 3 3 | 59 | | -0.214854 | | 6 2 | 1 1 | 85 | | 0.634587 | | 7 3 | 1 1 | 101 | | 0.634587 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056372 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4283 % Double Excitation Contribution : 7.5717 % ||T1||/||T2|| : 3.4939 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 | | 0.922948 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072092 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.056083 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.091549 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.091549 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057262 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192279 Printed all double excitations greater than 0.055033 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= 0.558615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248031 6.749268 2 0.388359 10.567787 3 0.558743 15.204170 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= 0.558743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248029 6.749211 2 0.388353 10.567635 3 0.558742 15.204147 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.848024141841876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7601 % Double Excitation Contribution : 4.2399 % ||T1||/||T2|| : 4.7524 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 | | 0.684009 | | 7 3 | 1 1 | 101 | | -0.684009 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.060694 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056756 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.060694 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2142 % Double Excitation Contribution : 3.7858 % ||T1||/||T2|| : 5.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 58 | | -0.251023 | | 5 1 | 3 3 | 59 | | -0.215401 | | 6 2 | 1 1 | 85 | | 0.634225 | | 7 3 | 1 1 | 101 | | 0.634225 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056346 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4409 % Double Excitation Contribution : 7.5591 % ||T1||/||T2|| : 3.4970 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 | | 0.922946 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072000 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.056029 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.091446 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.091446 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057209 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054988 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= 0.388353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250696 6.821784 2 0.395509 10.762342 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= 0.395509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250593 6.818991 2 0.395242 10.755085 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= 0.395242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250597 6.819091 2 0.395251 10.755333 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.011515057403031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7703 % Double Excitation Contribution : 4.2297 % ||T1||/||T2|| : 4.7584 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 | | 0.683914 | | 7 3 | 1 1 | 101 | | -0.683914 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.059773 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056357 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.059773 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1839 % Double Excitation Contribution : 3.8161 % ||T1||/||T2|| : 5.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 58 | | -0.257239 | | 5 1 | 3 3 | 59 | | -0.220497 | | 6 2 | 1 1 | 85 | | 0.630791 | | 7 3 | 1 1 | 101 | | 0.630791 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056070 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039070 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252537 6.871886 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252514 6.871255 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.154252309237577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7797 % Double Excitation Contribution : 4.2203 % ||T1||/||T2|| : 4.7640 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 | | 0.683854 | | 7 3 | 1 1 | 101 | | -0.683854 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.059094 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056032 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.059094 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041087 ******************************************************************************* -------------------------- 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= 0.522596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1462582508 3.9798894555 2 0.1919600352 5.2234982717 3 0.5137803975 13.9806757960 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.260508027785278 @@ 5 2 -109.214806243316531 @@ 5 3 -108.892985881049682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.1711 % / 0.5031 % ||T1||/||T2|| : 12.1381 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 | | 0.688384 | | 7 3 | 1 1 | 101 | | 0.688384 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003311 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003806 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003797 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003806 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003797 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003311 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005084 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008180 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004634 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003694 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004178 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004116 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010688 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004536 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003694 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004178 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004116 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004536 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003885 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003343 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003872 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008180 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008939 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004823 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004634 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004079 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010688 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005084 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007087 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005495 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003329 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004324 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010674 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004088 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003310 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005780 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010674 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003310 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005780 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006407 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003758 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005059 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003663 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004068 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005482 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004189 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004486 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006407 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003780 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003758 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011219 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005332 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004053 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007133 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009124 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010924 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007180 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006857 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003933 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003691 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010924 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007180 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003322 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004324 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010674 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003310 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005780 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010674 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004088 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003310 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005780 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005059 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003663 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004068 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005482 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006407 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003758 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004189 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004486 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006407 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003780 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003758 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010924 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007180 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005332 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006857 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003691 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007180 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011219 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004053 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007133 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009124 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010924 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003322 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003872 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008939 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004823 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004079 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007087 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005495 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003885 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003329 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2824 % Double Excitation Contribution (+/-): 0.1141 % / 0.6035 % ||T1||/||T2|| : 11.7621 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 | | -0.691779 | | 7 3 | 1 1 | 101 | | 0.691779 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003682 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004611 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003654 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003903 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003682 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004611 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003654 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003903 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004658 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012307 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007124 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005653 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004133 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003639 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009804 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007025 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003999 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005059 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004124 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003976 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004214 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010111 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004362 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004133 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003639 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003999 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004362 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005059 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003976 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004214 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005395 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004398 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012307 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004353 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007124 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005653 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010111 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004658 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009804 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007025 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004124 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010782 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004101 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003546 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005807 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003874 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004452 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003763 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004029 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005253 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004508 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004285 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006022 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003737 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003616 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011374 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003891 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005156 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004040 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004823 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004350 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007361 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009350 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010777 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007099 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003474 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004048 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003874 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010782 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004101 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003546 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005807 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004452 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003763 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004029 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005253 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004508 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004285 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006022 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003737 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003616 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003474 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005156 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004823 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004040 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011374 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003891 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004350 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007361 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009350 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010777 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004048 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005104 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005697 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006861 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004722 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006326 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004359 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005104 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005697 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005395 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006861 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004398 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004353 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004722 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006326 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5672 % Double Excitation Contribution (+/-): 0.3734 % / 2.0594 % ||T1||/||T2|| : 6.3328 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 | | 0.872257 | | 5 1 | 2 3 | 58 | | 0.307664 | | 5 1 | 3 3 | 59 | | 0.328759 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043613 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043613 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.044520 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.044520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031195 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= 0.513780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146309 3.981267 2 0.192059 5.226199 3 0.513824 13.981849 Converged root to diff. -0.000043 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.892942751107881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3259 % Double Excitation Contribution (+/-): 0.1711 % / 0.5031 % ||T1||/||T2|| : 12.1382 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 | | 0.688384 | | 7 3 | 1 1 | 101 | | 0.688384 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003311 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003806 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003797 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003806 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003797 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003311 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005084 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008180 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004634 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003694 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004178 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004115 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010688 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004536 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003694 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004178 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004115 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004536 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003885 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003343 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003872 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008180 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008939 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004823 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004634 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004079 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010688 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005084 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007087 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005495 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003329 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004324 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010674 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004088 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003310 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005780 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010674 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003310 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005780 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006407 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003758 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005059 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003663 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004068 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005482 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004189 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004485 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006407 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003780 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003758 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011218 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005332 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004054 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007133 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009123 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010924 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007180 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006857 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003933 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003691 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010924 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007180 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003322 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004324 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010674 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003310 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005780 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010674 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004088 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003310 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005780 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005059 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003663 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004068 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005482 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006407 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003758 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004189 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004485 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006407 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003780 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003758 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010924 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007180 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005332 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006857 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003691 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007180 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011218 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004054 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007133 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009123 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010924 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003322 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003872 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008939 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004823 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004079 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007087 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005495 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003885 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003329 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2824 % Double Excitation Contribution (+/-): 0.1141 % / 0.6035 % ||T1||/||T2|| : 11.7621 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 | | -0.691779 | | 7 3 | 1 1 | 101 | | 0.691779 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003682 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004611 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003654 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003903 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003682 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004611 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003654 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003903 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004658 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012307 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007124 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005653 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004133 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003639 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009804 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007025 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003999 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005059 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004124 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003976 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004214 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010111 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004362 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004133 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003639 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003999 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004362 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005059 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003976 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004214 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005395 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004398 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012307 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004353 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007124 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005653 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010111 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004658 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009804 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007025 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004124 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010782 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004101 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003546 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005807 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003874 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004452 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003763 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004029 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005253 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004508 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004285 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006022 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003737 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003616 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011374 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003891 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005156 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004040 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004823 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004350 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007361 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009350 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010777 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007099 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003474 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004048 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003874 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010782 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004101 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003546 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005807 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004452 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003763 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004029 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005253 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004508 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004285 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006022 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003737 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003616 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003474 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005156 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004823 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004040 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011374 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003891 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004350 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007361 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009350 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010777 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004048 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005104 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005697 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006861 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004722 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006326 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004359 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005104 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005697 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005395 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006861 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004398 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004353 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004722 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006326 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5689 % Double Excitation Contribution (+/-): 0.3731 % / 2.0580 % ||T1||/||T2|| : 6.3351 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 | | 0.872272 | | 5 1 | 2 3 | 58 | | 0.307656 | | 5 1 | 3 3 | 59 | | 0.328761 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043593 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043593 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.044504 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.044504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031184 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= 0.192059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148104 4.030114 2 0.195301 5.314422 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= 0.195301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148090 4.029743 2 0.195275 5.313713 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.211490894974546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3326 % Double Excitation Contribution (+/-): 0.1702 % / 0.4972 % ||T1||/||T2|| : 12.1999 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 | | 0.688152 | | 7 3 | 1 1 | 101 | | 0.688152 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003325 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003816 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003807 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003268 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003816 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003807 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003268 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003325 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005014 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008017 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004557 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003589 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004150 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003967 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010537 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004471 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003589 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004150 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003967 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004471 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003857 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003313 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003982 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008017 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008998 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004901 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004557 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004121 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010537 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005014 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006985 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005441 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003307 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004321 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010613 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004071 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003304 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005770 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010613 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003304 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005770 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006358 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003759 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005013 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003617 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004061 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005468 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004140 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004414 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006358 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003769 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003759 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011065 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003901 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005329 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003897 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007019 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009020 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010868 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007170 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006824 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003928 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003683 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010868 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007170 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003327 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004051 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004321 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010613 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003304 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005770 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010613 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004071 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003304 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005770 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005013 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003617 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004061 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005468 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006358 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003759 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004140 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004414 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006358 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003769 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003759 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010868 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007170 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005329 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006824 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003928 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003683 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007170 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011065 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003901 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003897 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007019 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009020 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010868 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003327 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004051 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003982 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008998 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004901 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004121 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006985 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005441 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003857 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003307 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2855 % Double Excitation Contribution (+/-): 0.1124 % / 0.6021 % ||T1||/||T2|| : 11.7879 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 | | -0.691555 | | 7 3 | 1 1 | 101 | | 0.691555 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003703 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004625 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003674 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003914 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003703 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004625 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003674 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003914 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004580 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008253 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012586 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007383 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005782 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004018 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003515 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009741 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007000 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003964 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005045 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004109 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003942 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004185 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009959 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004298 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004018 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003515 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003964 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004298 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005045 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003942 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004185 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005194 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008253 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004320 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012586 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004245 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007383 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005782 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009959 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004580 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009741 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007000 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004109 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010718 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004090 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003543 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005798 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003877 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004425 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003718 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004027 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005243 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004467 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004230 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005968 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003732 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003618 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011256 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003861 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005165 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004050 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004814 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004147 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007261 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009266 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010711 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007086 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003466 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004035 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003877 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010718 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004090 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003543 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005798 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004425 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003718 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004027 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005243 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004467 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004230 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005968 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003732 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003618 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003466 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005165 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004814 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004050 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007086 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011256 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003861 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004147 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007261 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009266 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010711 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004035 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005078 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005668 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006774 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005758 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004694 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006293 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005078 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005668 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005194 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006774 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004320 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004245 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005758 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004694 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006293 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003381 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148321 4.036022 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148320 4.035997 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.258446113382107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3336 % Double Excitation Contribution (+/-): 0.1700 % / 0.4964 % ||T1||/||T2|| : 12.2089 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 | | 0.688135 | | 7 3 | 1 1 | 101 | | 0.688135 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003324 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003813 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004723 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003806 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004016 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003267 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003813 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004723 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003806 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004016 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003267 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003324 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005004 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007995 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004546 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003581 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004146 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003951 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010515 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004463 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003581 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004146 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003951 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004463 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003851 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003307 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003988 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007995 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009002 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004907 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004546 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004126 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010515 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005004 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006969 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005432 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003301 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004321 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010605 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004069 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003303 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005769 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010605 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003303 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005769 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006353 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003760 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005007 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003613 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004060 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005464 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004133 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004406 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006353 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003768 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003760 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011049 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003896 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005329 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003884 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007009 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009009 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010861 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007168 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006817 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003926 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003680 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010861 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007168 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003327 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004049 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004321 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010605 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003303 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005769 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010605 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004069 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003303 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005769 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005007 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003613 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004060 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005464 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006353 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003760 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004133 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004406 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006353 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003768 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003760 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010861 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007168 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005329 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006817 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003926 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003680 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007168 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011049 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003896 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003884 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007009 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009009 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010861 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003327 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004049 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003988 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009002 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004907 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004126 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006969 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005432 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003851 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003301 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003265 ******************************************************************************* -------------------------- 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= 0.704159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2462518844 6.7008546398 2 0.5457515807 14.8506559459 3 0.6558833812 17.8474946840 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.160514394115168 @@ 6 2 -108.861014697839408 @@ 6 3 -108.750882897304976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6557 % Double Excitation Contribution : 7.3443 % ||T1||/||T2|| : 3.5519 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 | | 0.948364 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060925 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096343 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155885 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2417 % Double Excitation Contribution : 6.7583 % ||T1||/||T2|| : 3.7144 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 | | 0.898786 | | 5 2 | 2 1 | 50 | | 0.205305 | | 5 2 | 3 1 | 51 | | 0.261971 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052644 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108617 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.059030 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193124 Printed all double excitations greater than 0.051993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9947 % Double Excitation Contribution : 66.0053 % ||T1||/||T2|| : 0.7177 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 | | -0.124033 | | 5 2 | 1 1 | 49 | | 0.192274 | | 5 2 | 2 1 | 50 | | -0.122260 | | 6 1 | 1 2 | 17 | | -0.489182 | | 6 1 | 1 3 | 33 | | 0.124253 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.202541 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.588294 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.439428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.116610 Printed all double excitations greater than 0.162487 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= 0.655883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246663 6.712049 2 0.546574 14.873040 3 0.657780 17.899102 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= 0.657780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246648 6.711643 2 0.546545 14.872247 3 0.657710 17.897189 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.749056662371316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6886 % Double Excitation Contribution : 7.3114 % ||T1||/||T2|| : 3.5605 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 | | 0.948516 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060770 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096069 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155493 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2886 % Double Excitation Contribution : 6.7114 % ||T1||/||T2|| : 3.7283 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 | | 0.898903 | | 5 2 | 2 1 | 50 | | 0.205544 | | 5 2 | 3 1 | 51 | | 0.262354 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052604 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.107564 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058909 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4091 % Double Excitation Contribution : 65.5909 % ||T1||/||T2|| : 0.7243 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 | | -0.124400 | | 5 2 | 1 1 | 49 | | 0.192744 | | 5 2 | 2 1 | 50 | | -0.126255 | | 6 1 | 1 2 | 17 | | -0.491555 | | 6 1 | 1 3 | 33 | | 0.123999 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.201238 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.586348 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.438108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.117319 Printed all double excitations greater than 0.161976 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= 0.546545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247535 6.735770 2 0.548279 14.919444 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= 0.548279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247523 6.735436 2 0.548254 14.918754 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.858512128461982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7612 % Double Excitation Contribution : 7.2388 % ||T1||/||T2|| : 3.5797 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 | | 0.948853 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060436 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.095451 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154617 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192625 Printed all double excitations greater than 0.053810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3855 % Double Excitation Contribution : 6.6145 % ||T1||/||T2|| : 3.7574 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 | | 0.899141 | | 5 2 | 2 1 | 50 | | 0.206065 | | 5 2 | 3 1 | 51 | | 0.263142 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052510 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105383 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058654 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193272 Printed all double excitations greater than 0.051437 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249574 6.791249 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249562 6.790940 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.157203828055785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9269 % Double Excitation Contribution : 7.0731 % ||T1||/||T2|| : 3.6246 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 | | 0.949628 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059664 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094015 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.152601 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053191 ******************************************************************************* -------------------------- 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= 0.682471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2031719804 5.5285908201 2 0.5173661056 14.0782478754 3 0.6191025035 16.8466360871 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.203594298124841 @@ 6 2 -108.889400172997156 @@ 6 3 -108.787663775088546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.2889 % / 1.3089 % ||T1||/||T2|| : 7.8476 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 | | 0.974760 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056921 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031993 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028812 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3773 % Double Excitation Contribution (+/-): 0.2380 % / 1.3847 % ||T1||/||T2|| : 7.7862 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 | | 0.861418 | | 5 2 | 2 1 | 50 | | 0.307396 | | 5 2 | 3 1 | 51 | | 0.360693 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.049974 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.037776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8812 % Double Excitation Contribution (+/-): 15.0114 % / 70.1073 % ||T1||/||T2|| : 0.4181 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 | | 0.184853 | | 6 1 | 1 2 | 17 | | -0.303244 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.518938 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.366136 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.584362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.077152 Printed all double excitations greater than 0.184520 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= 0.619103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203719 5.543464 2 0.518310 14.103932 3 0.621870 16.921951 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= 0.621870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203701 5.542975 2 0.518276 14.103017 3 0.621754 16.918782 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= 0.621754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203701 5.542995 2 0.518278 14.103056 3 0.621758 16.918904 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.785007974260310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4094 % Double Excitation Contribution (+/-): 0.2874 % / 1.3032 % ||T1||/||T2|| : 7.8657 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 | | 0.974764 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056753 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032017 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028721 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3943 % Double Excitation Contribution (+/-): 0.2364 % / 1.3693 % ||T1||/||T2|| : 7.8280 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 | | 0.860966 | | 5 2 | 2 1 | 50 | | 0.307975 | | 5 2 | 3 1 | 51 | | 0.361372 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.049264 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.037485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3623 % Double Excitation Contribution (+/-): 14.7669 % / 69.8708 % ||T1||/||T2|| : 0.4260 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 | | 0.187495 | | 6 1 | 1 2 | 17 | | -0.310015 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.515865 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.362966 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.585004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.078390 Printed all double excitations greater than 0.183997 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= 0.518278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204517 5.565202 2 0.519680 14.141223 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= 0.519680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204510 5.564987 2 0.519665 14.140812 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.887100966759178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4205 % Double Excitation Contribution (+/-): 0.2853 % / 1.2942 % ||T1||/||T2|| : 7.8936 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 | | 0.974763 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056470 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032050 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028585 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4191 % Double Excitation Contribution (+/-): 0.2341 % / 1.3467 % ||T1||/||T2|| : 7.8903 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 | | 0.860260 | | 5 2 | 2 1 | 50 | | 0.308955 | | 5 2 | 3 1 | 51 | | 0.362344 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.048265 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025147 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206611 5.622173 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206602 5.621936 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.200163914851089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4513 % Double Excitation Contribution (+/-): 0.2793 % / 1.2694 % ||T1||/||T2|| : 7.9731 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 | | 0.974795 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055685 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032072 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024889 ******************************************************************************* -------------------------- 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= 0.704159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2462518844 6.7008546398 2 0.5457515807 14.8506559459 3 0.6558833812 17.8474946840 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.160514394115154 @@ 7 2 -108.861014697839394 @@ 7 3 -108.750882897304976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6557 % Double Excitation Contribution : 7.3443 % ||T1||/||T2|| : 3.5519 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 | | 0.948364 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060925 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155885 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096343 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2417 % Double Excitation Contribution : 6.7583 % ||T1||/||T2|| : 3.7144 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 | | 0.898786 | | 5 3 | 2 1 | 58 | | 0.205305 | | 5 3 | 3 1 | 59 | | 0.261971 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052644 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108617 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.059030 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193124 Printed all double excitations greater than 0.051993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9947 % Double Excitation Contribution : 66.0053 % ||T1||/||T2|| : 0.7177 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 | | -0.124033 | | 5 3 | 1 1 | 57 | | 0.192274 | | 5 3 | 2 1 | 58 | | -0.122260 | | 7 1 | 1 2 | 17 | | -0.489182 | | 7 1 | 1 3 | 33 | | 0.124253 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.588294 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.202541 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.439428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.116610 Printed all double excitations greater than 0.162487 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= 0.655883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246663 6.712049 2 0.546574 14.873040 3 0.657780 17.899102 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= 0.657780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246648 6.711643 2 0.546545 14.872247 3 0.657710 17.897189 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.749056662371302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6886 % Double Excitation Contribution : 7.3114 % ||T1||/||T2|| : 3.5605 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 | | 0.948516 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060770 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155493 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096069 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2886 % Double Excitation Contribution : 6.7114 % ||T1||/||T2|| : 3.7283 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 | | 0.898903 | | 5 3 | 2 1 | 58 | | 0.205544 | | 5 3 | 3 1 | 59 | | 0.262354 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052604 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.107564 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058909 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4091 % Double Excitation Contribution : 65.5909 % ||T1||/||T2|| : 0.7243 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 | | -0.124400 | | 5 3 | 1 1 | 57 | | 0.192744 | | 5 3 | 2 1 | 58 | | -0.126255 | | 7 1 | 1 2 | 17 | | -0.491555 | | 7 1 | 1 3 | 33 | | 0.123999 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.586348 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.201238 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.438108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.117319 Printed all double excitations greater than 0.161976 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= 0.546545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247535 6.735770 2 0.548279 14.919444 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= 0.548279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247523 6.735436 2 0.548254 14.918754 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.858512128461982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7612 % Double Excitation Contribution : 7.2388 % ||T1||/||T2|| : 3.5797 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 | | 0.948853 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060436 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154617 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.095451 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192625 Printed all double excitations greater than 0.053810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3855 % Double Excitation Contribution : 6.6145 % ||T1||/||T2|| : 3.7574 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 | | 0.899141 | | 5 3 | 2 1 | 58 | | 0.206065 | | 5 3 | 3 1 | 59 | | 0.263142 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052510 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105383 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058654 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193272 Printed all double excitations greater than 0.051437 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249574 6.791249 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249562 6.790940 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.157203828055785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9269 % Double Excitation Contribution : 7.0731 % ||T1||/||T2|| : 3.6246 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 | | 0.949628 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059664 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.152601 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094015 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053191 ******************************************************************************* -------------------------- 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= 0.682471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2031719804 5.5285908201 2 0.5173661056 14.0782478754 3 0.6191025035 16.8466360871 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.203594298124841 @@ 7 2 -108.889400172997156 @@ 7 3 -108.787663775088546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.2889 % / 1.3089 % ||T1||/||T2|| : 7.8476 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 | | 0.974760 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031993 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028812 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056921 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3773 % Double Excitation Contribution (+/-): 0.2380 % / 1.3847 % ||T1||/||T2|| : 7.7862 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 | | 0.861418 | | 5 3 | 2 1 | 58 | | 0.307396 | | 5 3 | 3 1 | 59 | | 0.360693 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.049974 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.037776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8812 % Double Excitation Contribution (+/-): 15.0114 % / 70.1073 % ||T1||/||T2|| : 0.4181 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 | | 0.184853 | | 7 1 | 1 2 | 17 | | -0.303244 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.518938 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.366136 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.584362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.077152 Printed all double excitations greater than 0.184520 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= 0.619103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203719 5.543464 2 0.518310 14.103932 3 0.621870 16.921951 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= 0.621870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203701 5.542975 2 0.518276 14.103017 3 0.621754 16.918782 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= 0.621754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203701 5.542995 2 0.518278 14.103056 3 0.621758 16.918904 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.785007974260296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4094 % Double Excitation Contribution (+/-): 0.2874 % / 1.3032 % ||T1||/||T2|| : 7.8657 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 | | 0.974764 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032017 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028721 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056753 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3943 % Double Excitation Contribution (+/-): 0.2364 % / 1.3693 % ||T1||/||T2|| : 7.8280 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 | | 0.860966 | | 5 3 | 2 1 | 58 | | 0.307975 | | 5 3 | 3 1 | 59 | | 0.361372 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.049264 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.037485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3623 % Double Excitation Contribution (+/-): 14.7669 % / 69.8708 % ||T1||/||T2|| : 0.4260 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 | | 0.187495 | | 7 1 | 1 2 | 17 | | -0.310015 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.515865 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.362966 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.585004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.078390 Printed all double excitations greater than 0.183997 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= 0.518278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204517 5.565202 2 0.519680 14.141223 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= 0.519680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204510 5.564987 2 0.519665 14.140812 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.887100966759164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4205 % Double Excitation Contribution (+/-): 0.2853 % / 1.2942 % ||T1||/||T2|| : 7.8936 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 | | 0.974763 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032050 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028585 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056470 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4191 % Double Excitation Contribution (+/-): 0.2341 % / 1.3467 % ||T1||/||T2|| : 7.8903 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 | | 0.860260 | | 5 3 | 2 1 | 58 | | 0.308955 | | 5 3 | 3 1 | 59 | | 0.362344 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.048265 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025147 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206611 5.622173 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206602 5.621936 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.200163914851075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4513 % Double Excitation Contribution (+/-): 0.2793 % / 1.2694 % ||T1||/||T2|| : 7.9731 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 | | 0.974795 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032072 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028176 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024889 ******************************************************************************* -------------------------- 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= 0.754035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259448167 6.1482712180 2 0.2442505568 6.6463957449 3 0.7294647224 19.8497448292 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.180821461832281 @@ 8 2 -109.162515721740604 @@ 8 3 -108.677301556136527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2443 % Double Excitation Contribution : 2.7557 % ||T1||/||T2|| : 5.9404 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 | | 0.687842 | | 7 2 | 1 1 | 25 | | -0.687842 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008618 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008618 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007246 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007246 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011698 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007843 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009687 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007895 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011191 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006769 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022320 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013360 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012200 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011158 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006894 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.016308 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020589 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013595 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011158 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008274 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012510 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008734 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011191 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006769 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.016308 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020589 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013595 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011158 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008274 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022320 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013360 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012200 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011158 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006894 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012510 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008734 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009687 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007895 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011698 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007843 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008698 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021004 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006885 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011297 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021004 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006885 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011297 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008398 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007814 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008367 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010327 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012276 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007335 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012276 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007335 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009662 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009662 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006723 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006723 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021807 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021807 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014304 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014304 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008587 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008698 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021004 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006885 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011297 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021004 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006885 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011297 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012276 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007335 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008398 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007814 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008367 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010327 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012276 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007335 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021807 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009662 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006723 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009662 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006723 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014304 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014304 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021807 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008587 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011191 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009604 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011158 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012931 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009035 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014942 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006769 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008984 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008849 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008160 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012510 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008734 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008752 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007276 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016833 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011158 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006907 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007934 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011191 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016833 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011158 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006907 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006769 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008849 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008160 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012510 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009604 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011158 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008734 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008752 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014942 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008984 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007934 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012931 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009035 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.006640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7480 % Double Excitation Contribution : 4.2520 % ||T1||/||T2|| : 4.7454 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 | | 0.684159 | | 7 2 | 1 1 | 25 | | 0.684159 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062041 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057312 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062041 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9662 % Double Excitation Contribution : 15.0338 % ||T1||/||T2|| : 2.3773 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 | | 0.640955 | | 7 2 | 2 1 | 26 | | 0.640981 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.080751 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.098443 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.098445 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.080748 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.089298 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.089301 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.127474 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.094642 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.094639 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.127470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184354 Printed all double excitations greater than 0.077547 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= 0.729465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226466 6.162452 2 0.244779 6.660770 3 0.729904 19.861705 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= 0.729904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226457 6.162215 2 0.244770 6.660528 3 0.729897 19.861510 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.676869183251227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2411 % Double Excitation Contribution : 2.7589 % ||T1||/||T2|| : 5.9369 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 | | 0.687803 | | 7 2 | 1 1 | 25 | | -0.687803 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008624 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008624 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007250 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007250 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011706 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007848 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009692 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007899 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011189 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006766 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022386 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013434 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012252 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011155 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006924 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.016362 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020649 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013641 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011155 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008298 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012507 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008733 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011189 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006766 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.016362 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020649 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013641 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011155 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008298 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022386 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013434 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012252 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011155 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006924 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012507 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008733 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009692 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007899 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011706 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007848 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008699 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020999 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006885 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011297 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020999 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006885 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011297 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008394 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007804 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008369 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010326 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012272 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007337 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012272 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007337 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009667 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009667 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006727 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006727 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021801 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021801 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014303 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014303 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008584 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008699 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020999 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006885 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011297 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020999 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006885 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011297 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012272 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007337 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008394 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007804 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008369 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010326 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012272 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007337 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021801 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009667 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006727 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009667 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006727 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014303 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014303 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021801 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008584 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011189 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009684 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011155 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012922 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009032 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014935 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006766 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008981 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008809 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008124 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012507 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008733 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008738 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007276 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016899 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011155 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006933 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007929 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011189 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016899 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011155 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006933 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006766 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008809 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008124 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012507 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009684 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011155 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008733 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008738 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014935 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008981 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007929 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012922 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009032 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.006644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7493 % Double Excitation Contribution : 4.2507 % ||T1||/||T2|| : 4.7461 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 | | 0.684137 | | 7 2 | 1 1 | 25 | | 0.684137 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.061866 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057232 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.061866 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0569 % Double Excitation Contribution : 14.9431 % ||T1||/||T2|| : 2.3858 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 | | 0.641279 | | 7 2 | 2 1 | 26 | | 0.641299 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.080631 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.098258 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.098261 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.080628 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.088622 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.088625 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.127050 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.094360 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.094357 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.127048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184453 Printed all double excitations greater than 0.077313 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= 0.244770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234118 6.370670 2 0.252610 6.873881 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= 0.252610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234027 6.368212 2 0.252512 6.871199 Converged root to diff. 0.000099 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.154254368099387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1991 % Double Excitation Contribution : 2.8009 % ||T1||/||T2|| : 5.8910 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 | | 0.687252 | | 7 2 | 1 1 | 25 | | -0.687252 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008712 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008712 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007322 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007322 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011849 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007934 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009757 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007956 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011137 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006698 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.023392 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014372 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012979 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011108 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007305 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017109 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.021396 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014254 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011108 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008614 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012441 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008710 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011137 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006698 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017109 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.021396 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014254 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011108 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008614 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.023392 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014372 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012979 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011108 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007305 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012441 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008710 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009757 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007956 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011849 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007934 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008707 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020885 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006881 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011288 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020885 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006881 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011288 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008314 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007636 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008350 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010299 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012161 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007355 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012161 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007355 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009690 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009690 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006768 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006768 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021686 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021686 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014293 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014293 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008552 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008707 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020885 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006881 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011288 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020885 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006881 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011288 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012161 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007355 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008314 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007636 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008350 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010299 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012161 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007355 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021686 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009690 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006768 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009690 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006768 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014293 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014293 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021686 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008552 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011137 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006803 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010704 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011108 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012744 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008970 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014836 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006698 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008947 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008256 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007574 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012441 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008710 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008519 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007295 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017728 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011108 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007287 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007843 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011137 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017728 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011108 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007287 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006698 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008256 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007574 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012441 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006803 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010704 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011108 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008710 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008519 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014836 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008947 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007843 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012744 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008970 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.006694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7794 % Double Excitation Contribution : 4.2206 % ||T1||/||T2|| : 4.7638 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 | | 0.683851 | | 7 2 | 1 1 | 25 | | 0.683851 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.059093 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.056041 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.059093 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.056041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041088 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234246 6.374145 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234243 6.374078 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.172523215207505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1985 % Double Excitation Contribution : 2.8015 % ||T1||/||T2|| : 5.8903 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 | | 0.687246 | | 7 2 | 1 1 | 25 | | -0.687246 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008715 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008715 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007324 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007324 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011850 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007934 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009757 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007957 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011136 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006697 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.023406 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014385 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012991 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011108 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007313 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017118 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.021407 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014263 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011108 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008621 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012440 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008710 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011136 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006697 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017118 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.021407 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014263 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011108 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008621 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.023406 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014385 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012991 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011108 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007313 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012440 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008710 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009757 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007957 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011850 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007934 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008707 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020883 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006881 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011288 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020883 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006881 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011288 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008312 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007635 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008349 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010298 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012160 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007356 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012160 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007356 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009689 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009689 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006767 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006767 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021684 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021684 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014293 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014293 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008552 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008707 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020883 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006881 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011288 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020883 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006881 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011288 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012160 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007356 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008312 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007635 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008349 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010298 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012160 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007356 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021684 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009689 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006767 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009689 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006767 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014293 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014293 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021684 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008552 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011136 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006822 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010717 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011108 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012739 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008968 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014832 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006697 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008946 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008251 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007568 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012440 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008710 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008517 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007294 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017739 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011108 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007294 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007842 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011136 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017739 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011108 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007294 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006697 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008251 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007568 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012440 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006822 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010717 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011108 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008710 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008517 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014832 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008946 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007842 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012739 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008968 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.006695 ******************************************************************************* -------------------------- 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= 0.751095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1888055438 5.1376601923 2 0.2179375053 5.9303811911 3 0.6626472934 18.0315500961 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.217960734787709 @@ 8 2 -109.188828773226547 @@ 8 3 -108.744118985160881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2806 % Double Excitation Contribution (+/-): 0.1157 % / 0.6037 % ||T1||/||T2|| : 11.7474 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 | | 0.691995 | | 7 2 | 1 1 | 25 | | 0.691995 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003660 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004594 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003633 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003660 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004594 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003633 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003891 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003891 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005824 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004140 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005849 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006024 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004450 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011933 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008201 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007130 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003882 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005588 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011933 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004470 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008201 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004450 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007130 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003882 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005849 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006024 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004450 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005824 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004140 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004384 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010832 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003548 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005813 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003869 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004108 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004471 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003802 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004031 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005259 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006066 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003614 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004545 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004328 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003738 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011468 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003914 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005143 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004027 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004827 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003479 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004538 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007443 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009413 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004745 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010829 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007108 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004057 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004384 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003869 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004108 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010832 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003548 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005813 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006066 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003614 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004471 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003802 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004031 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005259 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004545 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004328 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003738 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010829 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005143 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004827 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004027 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003479 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007108 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011468 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003914 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004538 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007443 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009413 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004745 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004057 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005124 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005719 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004292 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005773 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003714 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007159 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004350 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004237 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003754 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006352 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004365 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004421 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003601 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005242 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005482 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004029 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005124 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005719 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005242 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005482 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004237 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003754 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006352 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005588 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004470 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004292 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004450 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005773 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004365 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004421 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007159 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004350 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004029 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003714 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7665 % Double Excitation Contribution (+/-): 0.1397 % / 1.0938 % ||T1||/||T2|| : 8.9481 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 | | -0.692750 | | 7 2 | 1 1 | 25 | | 0.692750 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032030 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029173 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032030 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7370 % Double Excitation Contribution (+/-): 0.7699 % / 96.4931 % ||T1||/||T2|| : 0.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.068505 | | 6 3 | 2 1 | 42 | | -0.037162 | | 7 2 | 2 1 | 26 | | -0.037162 | | 8 1 | 1 3 | 17 | | 0.129141 | | 8 1 | 2 3 | 18 | | 0.048907 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.670637 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.670637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.033088 Printed all double excitations greater than 0.197244 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= 0.662647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190134 5.173813 2 0.219519 5.973429 3 0.666152 18.126913 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= 0.666152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190087 5.172527 2 0.219466 5.971976 3 0.666017 18.123252 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= 0.666017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190089 5.172577 2 0.219468 5.972032 3 0.666022 18.123387 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.740744040405573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2812 % Double Excitation Contribution (+/-): 0.1151 % / 0.6038 % ||T1||/||T2|| : 11.7523 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 | | 0.691904 | | 7 2 | 1 1 | 25 | | 0.691904 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003670 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004601 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003642 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003670 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004601 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003642 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003896 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003896 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005818 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004140 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005919 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006099 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004499 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011962 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008257 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007170 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003906 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005512 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011962 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004439 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008257 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004410 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007170 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003906 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005919 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006099 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004499 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005818 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004140 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004385 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010811 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003548 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005811 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003871 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004105 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004465 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003787 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004030 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005258 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006049 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003615 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004532 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004311 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003738 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011429 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003905 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005149 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004032 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004826 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003477 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004460 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007408 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009387 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004736 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010808 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007105 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004053 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004385 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003871 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004105 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010811 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003548 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005811 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006049 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003615 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004465 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003787 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004030 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005258 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004532 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004311 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003738 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010808 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005149 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004826 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004032 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003477 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007105 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011429 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003905 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004460 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007408 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009387 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004736 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004053 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005116 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005710 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004364 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005770 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003698 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007131 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004339 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004194 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003706 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006342 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004363 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004399 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003597 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005128 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005553 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004017 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005116 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005710 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005128 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005553 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004194 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003706 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006342 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005512 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004439 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004364 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004410 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005770 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004363 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004399 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007131 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004339 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004017 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003698 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7735 % Double Excitation Contribution (+/-): 0.1390 % / 1.0874 % ||T1||/||T2|| : 8.9742 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 | | -0.692686 | | 7 2 | 1 1 | 25 | | 0.692686 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031634 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029018 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031634 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8069 % Double Excitation Contribution (+/-): 0.7630 % / 96.4300 % ||T1||/||T2|| : 0.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | -0.069709 | | 6 3 | 2 1 | 42 | | -0.038567 | | 7 2 | 2 1 | 26 | | -0.038567 | | 8 1 | 1 3 | 17 | | 0.130297 | | 8 1 | 2 3 | 18 | | 0.049032 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.670316 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.670316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.033508 Printed all double excitations greater than 0.197173 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= 0.219468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195064 5.307952 2 0.225440 6.134531 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= 0.225440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195014 5.306610 2 0.225383 6.132992 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.181382970884599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2852 % Double Excitation Contribution (+/-): 0.1125 % / 0.6023 % ||T1||/||T2|| : 11.7857 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 | | 0.691571 | | 7 2 | 1 1 | 25 | | 0.691571 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003702 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004624 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003673 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003702 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004624 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003673 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003914 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003914 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005790 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004136 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006157 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006340 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004658 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012040 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008423 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007293 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003982 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005210 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012040 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004325 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008423 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004253 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007293 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003982 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006157 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006340 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004658 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005790 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004136 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004385 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010723 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003543 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005798 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003877 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004091 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004426 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003722 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004027 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005244 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005972 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003618 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004471 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004235 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003733 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011265 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003863 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005165 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004049 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004815 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003391 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003467 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004161 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007268 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009272 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004696 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010716 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007087 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004036 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004385 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003877 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004091 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010723 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003543 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005798 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005972 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003618 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004426 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003722 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004027 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005244 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004471 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004235 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003733 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010716 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005165 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004815 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004049 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003391 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003467 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007087 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011265 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003863 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004161 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007268 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009272 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004696 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004036 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005080 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005671 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004598 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003634 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007022 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004293 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004027 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003524 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006295 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004352 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004304 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003580 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004709 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005776 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003967 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005080 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005671 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004709 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005776 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004027 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003524 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006295 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005210 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004325 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004598 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004253 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004352 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004304 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007022 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004293 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003967 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003634 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8021 % Double Excitation Contribution (+/-): 0.1363 % / 1.0617 % ||T1||/||T2|| : 9.0817 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 | | -0.692462 | | 7 2 | 1 1 | 25 | | 0.692462 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.030160 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.028399 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.030160 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.028399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021890 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195277 5.313747 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195275 5.313690 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.211491761623108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2855 % Double Excitation Contribution (+/-): 0.1124 % / 0.6022 % ||T1||/||T2|| : 11.7876 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 | | 0.691560 | | 7 2 | 1 1 | 25 | | 0.691560 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003703 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004625 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003674 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003703 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004625 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003674 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003915 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003915 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005788 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004134 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006166 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006348 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004664 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012043 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008429 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007297 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003986 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005194 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012043 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004323 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008429 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004245 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007297 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003986 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006166 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006348 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004664 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005788 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004134 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004386 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010720 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003543 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005798 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003876 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004090 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004425 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003719 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004027 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005243 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005969 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003619 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004467 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004231 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003733 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011258 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003862 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005166 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004051 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004813 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003391 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003466 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004151 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007263 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009268 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004694 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010713 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007086 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004035 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004386 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003876 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004090 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010720 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003543 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005798 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005969 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003619 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004425 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003719 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004027 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005243 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004467 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004231 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003733 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010713 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005166 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004813 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004051 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003391 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003466 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007086 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011258 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003862 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004151 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007263 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009268 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004694 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004035 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005077 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005669 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003630 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007015 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004290 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004020 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003517 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006293 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004352 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004298 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003578 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004691 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005784 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003965 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005077 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005669 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004691 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005784 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004020 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003517 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006293 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005194 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004323 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004245 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004352 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004298 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007015 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004290 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003965 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003630 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003381 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8573436508 Total MP2 energy: -109.4056519073 Total CC2 energy: -109.4244693299 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5540285 | 15.07588 | 121595.205 | 93.41 | | ^1Ag | 2 | 0.6599619 | 17.95848 | 144844.895 | 95.81 | | ^1Ag | 3 | 0.6641142 | 18.07147 | 145756.215 | 94.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5268494 | 14.33630 | 115630.083 | 97.77 | | ^3Ag | 2 | 0.6389726 | 17.38733 | 140238.279 | 98.70 | | ^3Ag | 3 | 0.6550246 | 17.82413 | 143761.283 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4724573 | 12.85622 | 103692.397 | 87.79 | | ^1B3u | 2 | 0.5850240 | 15.91931 | 128397.933 | 96.42 | | ^1B3u | 3 | 0.6285964 | 17.10498 | 137960.956 | 93.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3914954 | 10.65313 | 85923.316 | 97.46 | | ^3B3u | 2 | 0.5661863 | 15.40671 | 124263.518 | 98.89 | | ^3B3u | 3 | 0.6238412 | 16.97558 | 136917.315 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4724573 | 12.85622 | 103692.397 | 87.79 | | ^1B2u | 2 | 0.5850240 | 15.91931 | 128397.933 | 96.42 | | ^1B2u | 3 | 0.6285964 | 17.10498 | 137960.956 | 93.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3914954 | 10.65313 | 85923.316 | 97.46 | | ^3B2u | 2 | 0.5661863 | 15.40671 | 124263.518 | 98.89 | | ^3B2u | 3 | 0.6238412 | 16.97558 | 136917.315 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6599617 | 17.95847 | 144844.844 | 94.89 | | ^1B1g | 2 | 0.6657733 | 18.11661 | 146120.339 | 95.35 | | ^1B1g | 3 | 0.9612023 | 26.15565 | 210959.528 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6550257 | 17.82416 | 143761.515 | 98.70 | | ^3B1g | 2 | 0.6658575 | 18.11890 | 146138.823 | 98.51 | | ^3B1g | 3 | 0.9590704 | 26.09763 | 210491.616 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2962098 | 8.06028 | 65010.539 | 97.36 | | ^1B1u | 2 | 0.4497670 | 12.23878 | 98712.452 | 96.79 | | ^1B1u | 3 | 0.5596968 | 15.23012 | 122839.241 | 93.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1906876 | 5.18887 | 41851.097 | 99.42 | | ^3B1u | 2 | 0.2329465 | 6.33880 | 51125.855 | 99.38 | | ^3B1u | 3 | 0.5219910 | 14.20410 | 114563.784 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2619418 | 7.12780 | 57489.581 | 94.41 | | ^1B2g | 2 | 0.5934915 | 16.14973 | 130256.337 | 96.62 | | ^1B2g | 3 | 0.7322666 | 19.92599 | 160713.930 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2236802 | 6.08665 | 49092.128 | 98.51 | | ^3B2g | 2 | 0.5628558 | 15.31609 | 123532.576 | 99.11 | | ^3B2g | 3 | 0.7050937 | 19.18658 | 154750.177 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2619418 | 7.12780 | 57489.581 | 94.41 | | ^1B3g | 2 | 0.5934915 | 16.14973 | 130256.337 | 96.62 | | ^1B3g | 3 | 0.7322666 | 19.92599 | 160713.930 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2236802 | 6.08665 | 49092.128 | 98.51 | | ^3B3g | 2 | 0.5628558 | 15.31609 | 123532.576 | 99.11 | | ^3B3g | 3 | 0.7050937 | 19.18658 | 154750.177 | 98.46 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2714971 | 7.38781 | 59586.726 | 97.78 | | ^1Au | 2 | 0.2962098 | 8.06028 | 65010.546 | 97.36 | | ^1Au | 3 | 0.7807405 | 21.24503 | 171352.725 | 95.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2329455 | 6.33877 | 51125.619 | 99.38 | | ^3Au | 2 | 0.2697036 | 7.33901 | 59193.094 | 99.19 | | ^3Au | 3 | 0.7756803 | 21.10733 | 170242.138 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8704408043 2 ^1Ag -108.7645074217 3 ^1Ag -108.7603551441 1 ^3Ag -108.8976199016 2 ^3Ag -108.7854967098 3 ^3Ag -108.7694447200 1 ^1B3u -108.9520120011 2 ^1B3u -108.8394452940 3 ^1B3u -108.7958729575 1 ^3B3u -109.0329738920 2 ^3B3u -108.8582830776 3 ^3B3u -108.8006281333 1 ^1B2u -108.9520120011 2 ^1B2u -108.8394452940 3 ^1B2u -108.7958729575 1 ^3B2u -109.0329738920 2 ^3B2u -108.8582830776 3 ^3B2u -108.8006281333 1 ^1B1g -108.7645076538 2 ^1B1g -108.7586960708 3 ^1B1g -108.4632669848 1 ^3B1g -108.7694436635 2 ^3B1g -108.7586118524 3 ^3B1g -108.4653989493 1 ^1B1u -109.1282595155 2 ^1B1u -108.9747022987 3 ^1B1u -108.8647725610 1 ^3B1u -109.2337816992 2 ^3B1u -109.1915227944 3 ^3B1u -108.9024783192 1 ^1B2g -109.1625275225 2 ^1B2g -108.8309777823 3 ^1B2g -108.6922027785 1 ^3B2g -109.2007891353 2 ^3B2g -108.8616134916 3 ^3B2g -108.7193756357 1 ^1B3g -109.1625275225 2 ^1B3g -108.8309777823 3 ^1B3g -108.6922027785 1 ^3B3g -109.2007891353 2 ^3B3g -108.8616134916 3 ^3B3g -108.7193756357 1 ^1Au -109.1529722280 2 ^1Au -109.1282594857 3 ^1Au -108.6437288591 1 ^3Au -109.1915238659 2 ^3Au -109.1547657473 3 ^3Au -108.6487890701 Total SCF energy: -108.8573436508 Total RSTAR energy: -109.4244693299 Total CCSD energy: -109.3715978888 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4881603 | 13.28352 | 107138.807 | 2.92 | | ^1Ag | 2 | 0.5659446 | 15.40013 | 124210.471 | 93.00 | | ^1Ag | 3 | 0.6015767 | 16.36973 | 132030.825 | 66.86 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4875591 | 13.26716 | 107006.849 | 1.09 | | ^3Ag | 2 | 0.5373338 | 14.62160 | 117931.133 | 98.37 | | ^3Ag | 3 | 0.6153196 | 16.74370 | 135047.032 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4490494 | 12.21926 | 98554.957 | 71.67 | | ^1B3u | 2 | 0.5641982 | 15.35261 | 123827.181 | 95.51 | | ^1B3u | 3 | 0.6180420 | 16.81778 | 135644.545 | 41.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3829403 | 10.42034 | 84045.684 | 96.99 | | ^3B3u | 2 | 0.5339606 | 14.52981 | 117190.812 | 24.62 | | ^3B3u | 3 | 0.5458095 | 14.85223 | 119791.332 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4490494 | 12.21926 | 98554.957 | 71.67 | | ^1B2u | 2 | 0.5641982 | 15.35261 | 123827.181 | 95.51 | | ^1B2u | 3 | 0.6180420 | 16.81778 | 135644.545 | 41.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3829403 | 10.42034 | 84045.684 | 96.99 | | ^3B2u | 2 | 0.5339606 | 14.52981 | 117190.812 | 24.62 | | ^3B2u | 3 | 0.5458095 | 14.85223 | 119791.332 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5499871 | 14.96591 | 120708.218 | 0.03 | | ^1B1g | 2 | 0.6015767 | 16.36973 | 132030.820 | 53.60 | | ^1B1g | 3 | 0.6259902 | 17.03406 | 137388.974 | 74.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4875591 | 13.26716 | 107006.855 | 1.09 | | ^3B1g | 2 | 0.5452806 | 14.83784 | 119675.266 | 7.32 | | ^3B1g | 3 | 0.6208353 | 16.89379 | 136257.590 | 84.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2607431 | 7.09518 | 57226.496 | 95.96 | | ^1B1u | 2 | 0.4432215 | 12.06067 | 97275.874 | 96.24 | | ^1B1u | 3 | 0.5743302 | 15.62832 | 126050.899 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1448302 | 3.94103 | 31786.558 | 99.40 | | ^3B1u | 2 | 0.1964845 | 5.34662 | 43123.373 | 99.33 | | ^3B1u | 3 | 0.5225963 | 14.22057 | 114696.637 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2535649 | 6.89985 | 55651.057 | 94.31 | | ^1B2g | 2 | 0.5672340 | 15.43522 | 124493.462 | 95.29 | | ^1B2g | 3 | 0.7041589 | 19.16114 | 154545.005 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2092936 | 5.69517 | 45934.635 | 98.71 | | ^3B2g | 2 | 0.5339044 | 14.52828 | 117178.464 | 98.89 | | ^3B2g | 3 | 0.6824709 | 18.57098 | 149785.047 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2535649 | 6.89985 | 55651.057 | 94.31 | | ^1B3g | 2 | 0.5672340 | 15.43522 | 124493.462 | 95.29 | | ^1B3g | 3 | 0.7041589 | 19.16114 | 154545.005 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2092936 | 5.69517 | 45934.635 | 98.71 | | ^3B3g | 2 | 0.5339044 | 14.52828 | 117178.464 | 98.89 | | ^3B3g | 3 | 0.6824709 | 18.57098 | 149785.047 | 98.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2405755 | 6.54639 | 52800.225 | 97.15 | | ^1Au | 2 | 0.2607433 | 7.09519 | 57226.531 | 95.96 | | ^1Au | 3 | 0.7540353 | 20.51835 | 165491.627 | 90.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1964839 | 5.34660 | 43123.241 | 99.33 | | ^3Au | 2 | 0.2321393 | 6.31683 | 50948.679 | 98.94 | | ^3Au | 3 | 0.7510951 | 20.43834 | 164846.311 | 97.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8834375600 2 ^1Ag -108.8056533362 3 ^1Ag -108.7700211823 1 ^3Ag -108.8840388043 2 ^3Ag -108.8342641040 3 ^3Ag -108.7562783317 1 ^1B3u -108.9225484615 2 ^1B3u -108.8073997331 3 ^1B3u -108.7535558593 1 ^3B3u -108.9886575718 2 ^3B3u -108.8376372563 3 ^3B3u -108.8257884154 1 ^1B2u -108.9225484615 2 ^1B2u -108.8073997331 3 ^1B2u -108.7535558593 1 ^3B2u -108.9886575718 2 ^3B2u -108.8376372563 3 ^3B2u -108.8257884154 1 ^1B1g -108.8216107749 2 ^1B1g -108.7700212042 3 ^1B1g -108.7456076591 1 ^3B1g -108.8840387781 2 ^3B1g -108.8263172495 3 ^3B1g -108.7507626233 1 ^1B1u -109.1108547851 2 ^1B1u -108.9283763914 3 ^1B1u -108.7972677265 1 ^3B1u -109.2267676718 2 ^3B1u -109.1751133404 3 ^3B1u -108.8490015522 1 ^1B2g -109.1180330151 2 ^1B2g -108.8043639317 3 ^1B2g -108.6674390296 1 ^3B2g -109.1623042905 2 ^3B2g -108.8376935160 3 ^3B2g -108.6891269925 1 ^1B3g -109.1180330151 2 ^1B3g -108.8043639317 3 ^1B3g -108.6674390296 1 ^3B3g -109.1623042905 2 ^3B3g -108.8376935160 3 ^3B3g -108.6891269925 1 ^1Au -109.1310223598 2 ^1Au -109.1108546246 3 ^1Au -108.6175625468 1 ^3Au -109.1751139443 2 ^3Au -109.1394586230 3 ^3Au -108.6205028237 Total SCF energy: -108.8573436508 Total RSTAR energy: -109.3715978888 Total CC3 energy: -109.4067662786 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3995545 | 10.87243 | 87692.067 | 1.43 | | ^1Ag | 2 | 0.5235954 | 14.24776 | 114915.909 | 1.21 | | ^1Ag | 3 | 0.5373488 | 14.62200 | 117934.425 | 13.20 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4019143 | 10.93664 | 88209.989 | 0.55 | | ^3Ag | 2 | 0.5266364 | 14.33051 | 115583.331 | 97.88 | | ^3Ag | 3 | 0.5653219 | 15.38319 | 124073.814 | 37.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4090072 | 11.12965 | 89766.709 | 41.98 | | ^1B3u | 2 | 0.5275202 | 14.35455 | 115777.300 | 39.87 | | ^1B3u | 3 | 0.5417058 | 14.74056 | 118890.676 | 89.57 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3742161 | 10.18294 | 82130.933 | 92.72 | | ^3B3u | 2 | 0.4272427 | 11.62586 | 93768.930 | 5.58 | | ^3B3u | 3 | 0.4779081 | 13.00454 | 104888.701 | 28.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4090072 | 11.12965 | 89766.709 | 41.98 | | ^1B2u | 2 | 0.5275202 | 14.35455 | 115777.300 | 39.87 | | ^1B2u | 3 | 0.5417058 | 14.74056 | 118890.676 | 89.57 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3742161 | 10.18294 | 82130.933 | 92.72 | | ^3B2u | 2 | 0.4272427 | 11.62586 | 93768.930 | 5.58 | | ^3B2u | 3 | 0.4779081 | 13.00454 | 104888.701 | 28.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4661587 | 12.68482 | 102310.012 | 0.03 | | ^1B1g | 2 | 0.5235934 | 14.24770 | 114915.478 | 0.65 | | ^1B1g | 3 | 0.5373451 | 14.62190 | 117933.609 | 7.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4019148 | 10.93666 | 88210.094 | 0.54 | | ^3B1g | 2 | 0.4529820 | 12.32627 | 99418.067 | 2.05 | | ^3B1g | 3 | 0.5175815 | 14.08411 | 113596.014 | 2.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2525140 | 6.87125 | 55420.410 | 95.78 | | ^1B1u | 2 | 0.3952512 | 10.75533 | 86747.615 | 96.18 | | ^1B1u | 3 | 0.5587421 | 15.20415 | 122629.723 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1483202 | 4.03600 | 32552.513 | 99.33 | | ^3B1u | 2 | 0.1952754 | 5.31371 | 42857.992 | 99.29 | | ^3B1u | 3 | 0.5138235 | 13.98185 | 112771.228 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2495625 | 6.79094 | 54772.626 | 92.93 | | ^1B2g | 2 | 0.5482542 | 14.91875 | 120327.876 | 93.39 | | ^1B2g | 3 | 0.6577096 | 17.89719 | 144350.574 | 34.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2066024 | 5.62194 | 45343.977 | 98.45 | | ^3B2g | 2 | 0.5196653 | 14.14081 | 114053.352 | 98.42 | | ^3B2g | 3 | 0.6217583 | 16.91890 | 136460.173 | 15.36 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2495625 | 6.79094 | 54772.626 | 92.93 | | ^1B3g | 2 | 0.5482542 | 14.91875 | 120327.876 | 93.39 | | ^1B3g | 3 | 0.6577096 | 17.89719 | 144350.574 | 34.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2066024 | 5.62194 | 45343.977 | 98.45 | | ^3B3g | 2 | 0.5196653 | 14.14081 | 114053.352 | 98.42 | | ^3B3g | 3 | 0.6217583 | 16.91890 | 136460.173 | 15.36 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2342431 | 6.37408 | 51410.410 | 97.20 | | ^1Au | 2 | 0.2525119 | 6.87120 | 55419.958 | 95.78 | | ^1Au | 3 | 0.7298971 | 19.86151 | 160193.894 | 85.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1952745 | 5.31369 | 42857.802 | 99.29 | | ^3Au | 2 | 0.2253833 | 6.13299 | 49465.918 | 98.80 | | ^3Au | 3 | 0.6660222 | 18.12339 | 146174.984 | 2.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0072118165 2 ^1Ag -108.8831708655 3 ^1Ag -108.8694174964 1 ^3Ag -109.0048519942 2 ^3Ag -108.8801298682 3 ^3Ag -108.8414443811 1 ^1B3u -108.9977590558 2 ^1B3u -108.8792460810 3 ^1B3u -108.8650604931 1 ^3B3u -109.0325502080 2 ^3B3u -108.9795235914 3 ^3B3u -108.9288581875 1 ^1B2u -108.9977590558 2 ^1B2u -108.8792460810 3 ^1B2u -108.8650604931 1 ^3B2u -109.0325502080 2 ^3B2u -108.9795235914 3 ^3B2u -108.9288581875 1 ^1B1g -108.9406075618 2 ^1B1g -108.8831728302 3 ^1B1g -108.8694212123 1 ^3B1g -109.0048515129 2 ^3B1g -108.9537842288 3 ^3B1g -108.8891847511 1 ^1B1u -109.1542523092 2 ^1B1u -109.0115150574 3 ^1B1u -108.8480241418 1 ^3B1u -109.2584461134 2 ^3B1u -109.2114908950 3 ^3B1u -108.8929427511 1 ^1B2g -109.1572038281 2 ^1B2g -108.8585121285 3 ^1B2g -108.7490566624 1 ^3B2g -109.2001639149 2 ^3B2g -108.8871009668 3 ^3B2g -108.7850079743 1 ^1B3g -109.1572038281 2 ^1B3g -108.8585121285 3 ^1B3g -108.7490566624 1 ^3B3g -109.2001639149 2 ^3B3g -108.8871009668 3 ^3B3g -108.7850079743 1 ^1Au -109.1725232152 2 ^1Au -109.1542543681 3 ^1Au -108.6768691833 1 ^3Au -109.2114917616 2 ^3Au -109.1813829709 3 ^3Au -108.7407440404 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 120666.191 30267.807 Date and time (Linux) : Sat Jan 25 17:46:51 2020 Host name : nazare021.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 33 hours 31 minutes 9 seconds Total wall time used in DALTON: 8 hours 24 minutes 29 seconds Date and time (Linux) : Sat Jan 25 17:46:51 2020 Host name : nazare021.cluster