************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:52:26 2020 Host name : nazare087.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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 1.15000000 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 1.1500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 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: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.371733 0.000000 1.000000 0.000000 IC 10.371733 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48726.57 MHz ( 1.625344 cm-1) @ Nuclear repulsion energy : 21.304347826087 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 2.56 seconds Total CPU time used in HERMIT: 2.77 seconds Total wall time used in HERMIT: 0.70 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 -15.687168 -1.319502 -0.499788 Huckel EHT eigenvalues for symmetry : 2 -0.627453 Huckel EHT eigenvalues for symmetry : 3 -0.627453 Huckel EHT eigenvalues for symmetry : 5 -15.684969 -0.827130 -0.259043 Huckel EHT eigenvalues for symmetry : 6 -0.389947 Huckel EHT eigenvalues for symmetry : 7 -0.389947 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:52:27 2020 Host name : nazare087.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 0.24 seconds @ 1 -108.677096924 2.62D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012367 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.925342778 4.91D-01 -2.48D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003558 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.935271961 9.92D-02 -9.93D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007832 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.936091554 2.17D-02 -8.20D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007189 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.936137825 3.71D-03 -4.63D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007379 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.936139461 4.07D-04 -1.64D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007359 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.936139477 3.14D-05 -1.52D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007362 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.936139477 4.54D-06 -8.92D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007362 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.936139477 7.17D-07 -2.39D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.936139476782 7.17D-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 -15.72255902 -1.38744791 -0.62191816 0.27636549 0.39799399 0.76581720 1.10508500 1.25468905 1.66286211 2.49496322 2.81636574 2.95494909 3.04245053 3.36687045 4.43918286 6.61923229 6.80676668 7.01295657 7.37288805 8.41596905 8.77762018 8.94914477 9.03944012 2 B3u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011 2.60096660 3.15213733 3.51725832 6.68502873 7.14471940 8.67659954 8.71708991 9.16514725 10.00439533 11.05225075 25.93512632 3 B2u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011 2.60096660 3.15213733 3.51725832 6.68502873 7.14471940 8.67659954 8.71708991 9.16514725 10.00439533 11.05225075 25.93512632 4 B1g 0.76581720 2.49496322 2.95494909 6.80676668 7.01295657 8.77762018 8.94914477 10.48811271 5 B1u -15.72063388 -0.81633032 0.28124357 0.55435914 0.74548644 1.10628212 1.22590225 1.50734055 2.67287737 3.10391323 3.18910231 3.29059369 3.53842332 4.67126411 5.62501262 6.78279767 7.25388061 8.20588240 8.71701989 9.04405492 9.12191082 9.83380861 6 B2g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235 3.02449123 3.37644299 4.65582810 7.86450295 7.92985483 8.73860444 8.87466442 9.62552313 11.54700155 16.62548222 26.37331675 7 B3g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235 3.02449123 3.37644299 4.65582810 7.86450295 7.92985483 8.73860444 8.87466442 9.62552313 11.54700155 16.62548222 26.37331675 8 Au 1.10628212 3.10391323 3.53842332 7.25388061 8.71701989 9.12191082 9.83380861 11.51364193 E(LUMO) : 0.09972709 au (symmetry 7) - E(HOMO) : -0.56780072 au (symmetry 3) ------------------------------------------ gap : 0.66752782 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.597 0.330 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.936139476782 @ Nuclear repulsion: 21.304347826087 @ Electronic energy: -130.240487302869 @ Final gradient norm: 0.000000716899 Date and time (Linux) : Wed Jan 22 22:52:27 2020 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0093 0.0025 0.0884 -0.0051 -0.0000 0.1876 2 N :s 0.0075 0.6381 0.2378 0.0862 -0.0038 -0.0000 1.1309 3 N :s 0.0008 0.0087 -0.0247 -0.7947 0.1880 0.0000 -1.9028 4 N :s -0.0054 -0.0612 0.0444 -0.2047 0.1212 0.0000 1.3143 5 N :s -0.0032 -0.1076 0.1885 3.1851 -0.2888 0.0000 3.5623 6 N :pz -0.0094 -0.2852 0.6907 -0.1430 -0.1793 0.0000 -0.0435 7 N :pz 0.0052 0.0024 -0.0070 0.1446 0.6762 -0.0000 -0.4373 8 N :pz 0.0048 0.0641 -0.0571 -0.6592 -3.1658 -0.0000 2.1904 9 N :pz 0.0022 0.0564 -0.0605 0.1174 1.7689 0.0000 -1.0086 10 N :dxx -0.0006 0.0000 0.0015 -0.0306 0.0046 0.0786 -0.0758 11 N :dyy -0.0006 0.0000 0.0015 -0.0306 0.0046 -0.0786 -0.0758 12 N :dzz -0.0009 0.0039 -0.0022 -0.0259 -0.0000 -0.0000 -0.0181 13 N :dxx 0.0008 -0.0066 0.0018 -0.0454 -0.0121 -0.3480 -0.0722 14 N :dyy 0.0008 -0.0066 0.0018 -0.0454 -0.0121 0.3480 -0.0722 15 N :dzz 0.0030 0.0135 -0.0188 -0.0884 0.0834 0.0000 -0.3421 16 N :dxx 0.0003 -0.0005 -0.0103 -0.5865 0.1540 0.3360 -1.3132 17 N :dyy 0.0003 -0.0005 -0.0103 -0.5865 0.1540 -0.3360 -1.3132 18 N :dzz 0.0004 0.0105 -0.0199 -0.5941 0.0220 -0.0000 -0.7475 19 N :fxxz -0.0002 -0.0002 0.0001 0.0055 0.0190 -0.0018 -0.0081 20 N :fyyz -0.0002 -0.0002 0.0001 0.0055 0.0190 0.0018 -0.0081 21 N :fzzz -0.0003 -0.0017 0.0012 0.0049 0.0169 -0.0000 -0.0063 22 N :fxxz -0.0001 -0.0012 -0.0002 0.0662 0.3302 0.0010 -0.2054 23 N :fyyz -0.0001 -0.0012 -0.0002 0.0662 0.3302 -0.0010 -0.2054 24 N :fzzz -0.0003 -0.0047 0.0024 0.0712 0.3553 0.0000 -0.2623 25 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 0.0331 -0.0250 26 N :g500 -0.0002 0.0008 -0.0002 -0.0189 0.0047 0.0000 -0.0500 27 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 0.0334 -0.0380 28 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 -0.0331 -0.0250 29 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 -0.0334 -0.0380 Orbital 8 9 10 11 12 13 1 N :s -0.1321 0.0723 0.0000 0.2394 -0.0000 -0.3274 2 N :s -0.7898 0.3367 0.0000 0.6176 -0.0000 -0.7256 3 N :s 0.8661 -0.5512 0.0000 -3.9782 -0.0000 3.5266 4 N :s -1.7293 2.8420 -0.0000 5.3886 0.0000 -6.2693 5 N :s -1.1826 -0.4897 -0.0000 2.6045 0.0000 -1.7066 6 N :pz -0.4991 -0.4029 -0.0000 -0.0639 0.0000 0.2346 7 N :pz -1.1942 -2.4998 -0.0000 -0.5675 0.0000 -0.6670 8 N :pz 5.6411 9.9031 0.0000 3.3936 -0.0000 3.4826 9 N :pz -1.3153 -0.0406 -0.0000 -0.8746 0.0000 -0.7265 10 N :dxx 0.0182 0.0162 -0.0887 -0.1323 0.1699 0.1033 11 N :dyy 0.0182 0.0162 0.0887 -0.1323 -0.1699 0.1033 12 N :dzz 0.0805 -0.1315 0.0000 -0.0061 -0.0000 0.1943 13 N :dxx 0.1426 -0.2431 0.5771 0.0400 -1.1747 0.4973 14 N :dyy 0.1426 -0.2431 -0.5771 0.0400 1.1747 0.4973 15 N :dzz -0.1710 0.5515 -0.0000 -1.2679 0.0000 -0.3926 16 N :dxx 0.2729 0.2424 -0.1735 -1.3312 0.2353 0.7363 17 N :dyy 0.2729 0.2424 0.1735 -1.3312 -0.2353 0.7363 18 N :dzz 1.1409 -1.2681 0.0000 -0.4892 -0.0000 1.4763 19 N :fxxz -0.0338 -0.0553 0.0267 -0.0182 0.0178 -0.0331 20 N :fyyz -0.0338 -0.0553 -0.0267 -0.0182 -0.0178 -0.0331 21 N :fzzz -0.0229 -0.0818 -0.0000 0.0101 -0.0000 -0.0078 22 N :fxxz -0.5595 -1.1853 -0.2809 -0.3679 -0.1544 -0.4249 23 N :fyyz -0.5595 -1.1853 0.2809 -0.3679 0.1544 -0.4249 24 N :fzzz -0.6582 -1.1362 -0.0000 -0.5322 0.0000 -0.6011 25 N :g500 0.0043 0.0116 -0.0420 -0.0534 0.0818 0.0263 26 N :g500 0.0085 0.0231 -0.0000 -0.1067 0.0000 0.0525 27 N :g500 0.0219 -0.0449 -0.0472 -0.0620 0.0727 0.0914 28 N :g500 0.0043 0.0116 0.0420 -0.0534 -0.0818 0.0263 29 N :g500 0.0219 -0.0449 0.0472 -0.0620 -0.0727 0.0914 30 N :g500 0.0313 -0.0569 0.0000 0.0281 -0.0000 0.0812 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169 2 N :px -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753 3 N :px -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390 4 N :px -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089 5 N :dxz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264 6 N :dxz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701 7 N :dxz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723 8 N :fxxx 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763 9 N :fxyy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763 10 N :fxzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803 11 N :fxxx 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443 12 N :fxyy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443 13 N :fxzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419 14 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140 15 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140 16 N :g500 -0.0012 0.0059 -0.0629 0.0107 0.0000 -0.1400 -0.0143 Orbital 8 9 10 11 1 N :px 0.1077 0.0000 -0.9667 -3.9424 2 N :px 0.3167 -0.0000 0.2200 0.4908 3 N :px -0.7175 0.0000 0.9857 5.2410 4 N :px -0.0424 -0.0000 0.1938 0.7865 5 N :dxz 0.1691 0.0000 -0.6944 0.4933 6 N :dxz -1.2886 -0.0000 3.0009 -1.8509 7 N :dxz 0.5517 -0.0000 -0.3403 0.1545 8 N :fxxx -0.0066 0.0033 -0.0393 0.1639 9 N :fxyy -0.0066 -0.0098 -0.0393 0.1639 10 N :fxzz 0.0608 0.0000 0.2327 -0.0029 11 N :fxxx 0.2509 -0.0163 -0.0689 -0.5344 12 N :fxyy 0.2509 0.0489 -0.0689 -0.5344 13 N :fxzz -0.4059 -0.0000 -0.1464 -0.4523 14 N :g500 0.0753 -0.1353 -0.1840 0.1832 15 N :g500 0.0753 0.4058 -0.1840 0.1832 16 N :g500 0.0583 0.0000 -0.4429 0.1912 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169 2 N :py -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753 3 N :py -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390 4 N :py -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089 5 N :dyz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264 6 N :dyz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701 7 N :dyz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723 8 N :fxxy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763 9 N :fyyy 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763 10 N :fyzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803 11 N :fxxy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443 12 N :fyyy 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443 13 N :fyzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419 14 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140 15 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140 16 N :g500 -0.0012 0.0059 -0.0629 0.0107 -0.0000 -0.1400 -0.0143 Orbital 8 9 10 11 1 N :py 0.1077 0.0000 -0.9667 -3.9424 2 N :py 0.3167 -0.0000 0.2200 0.4908 3 N :py -0.7175 0.0000 0.9857 5.2410 4 N :py -0.0424 -0.0000 0.1938 0.7865 5 N :dyz 0.1691 0.0000 -0.6944 0.4933 6 N :dyz -1.2886 -0.0000 3.0009 -1.8509 7 N :dyz 0.5517 -0.0000 -0.3403 0.1545 8 N :fxxy -0.0066 -0.0098 -0.0393 0.1639 9 N :fyyy -0.0066 0.0033 -0.0393 0.1639 10 N :fyzz 0.0608 0.0000 0.2327 -0.0029 11 N :fxxy 0.2509 0.0489 -0.0689 -0.5344 12 N :fyyy 0.2509 -0.0163 -0.0689 -0.5344 13 N :fyzz -0.4059 -0.0000 -0.1464 -0.4523 14 N :g500 0.0753 0.4058 -0.1840 0.1832 15 N :g500 0.0753 -0.1353 -0.1840 0.1832 16 N :g500 0.0583 0.0000 -0.4429 0.1912 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1572 -0.1775 -0.3397 -0.0220 0.0000 2.1454 1.3259 2 N :dxy -0.6961 1.1542 2.3495 -0.0953 -0.0000 -8.1365 -4.8404 3 N :dxy 0.6720 -0.3470 -0.4705 0.0470 0.0000 0.6208 0.3552 4 N :fxyz -0.0036 0.0535 -0.0355 -0.1782 -0.0000 -0.4509 0.6849 5 N :fxyz 0.0019 -0.5617 0.3088 0.1398 0.0000 0.1494 -0.3121 6 N :g500 0.0662 -0.0841 -0.1637 -0.0663 0.2018 0.8375 0.4637 7 N :g500 0.0662 -0.0841 -0.1637 -0.0663 -0.2018 0.8375 0.4637 8 N :g500 0.0668 -0.0943 -0.1454 0.3993 0.0000 0.7872 0.5935 Orbital 8 1 N :dxy -2.2107 2 N :dxy 13.5737 3 N :dxy -0.7049 4 N :fxyz -0.0379 5 N :fxyz 0.0503 6 N :g500 -1.5126 7 N :g500 -1.5126 8 N :g500 -1.4990 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0026 0.0327 -0.1009 -0.0090 -0.0000 0.1503 2 N :s 0.0063 0.6540 -0.1318 -0.3709 0.4081 -0.0000 0.7361 3 N :s 0.0013 0.0074 0.0302 1.1811 0.7261 0.0000 -0.6900 4 N :s -0.0037 0.0284 -2.0668 2.0756 -1.5297 0.0000 -6.2810 5 N :s -0.0042 0.0125 -5.1948 -17.8385 -12.6255 -0.0000 1.1929 6 N :pz -0.0088 0.2956 0.0091 0.2828 -0.6361 0.0000 0.7787 7 N :pz 0.0055 -0.0001 -0.3443 0.1793 -0.3500 -0.0000 -1.1948 8 N :pz 0.0018 -0.0486 2.9344 -0.4528 3.4459 0.0000 9.2294 9 N :pz 0.0024 -0.0238 3.4321 5.0002 4.7713 0.0000 1.2424 10 N :dxx -0.0005 0.0021 -0.0071 0.0356 0.0196 0.0804 -0.0379 11 N :dyy -0.0005 0.0021 -0.0071 0.0356 0.0196 -0.0804 -0.0379 12 N :dzz -0.0009 0.0016 -0.0264 0.0352 -0.0208 0.0000 -0.0873 13 N :dxx 0.0009 -0.0004 -0.0109 0.0739 0.0432 -0.3640 -0.0729 14 N :dyy 0.0009 -0.0004 -0.0109 0.0739 0.0432 0.3640 -0.0729 15 N :dzz 0.0029 -0.0072 0.0534 0.0993 0.0910 0.0000 0.0611 16 N :dxx 0.0005 0.0056 -0.0175 1.2620 0.7181 0.5295 -0.8516 17 N :dyy 0.0005 0.0056 -0.0175 1.2620 0.7181 -0.5295 -0.8516 18 N :dzz 0.0007 0.0041 -0.9238 1.0955 -0.6995 0.0000 -3.1614 19 N :fxxz -0.0002 0.0003 -0.0052 0.0040 -0.0053 0.0031 -0.0231 20 N :fyyz -0.0002 0.0003 -0.0052 0.0040 -0.0053 -0.0031 -0.0231 22 N :fxxz 0.0001 0.0032 -0.1675 0.0553 -0.1894 -0.0142 -0.5502 23 N :fyyz 0.0001 0.0032 -0.1675 0.0553 -0.1894 0.0142 -0.5502 24 N :fzzz 0.0001 0.0027 -0.0586 0.0752 -0.0338 -0.0000 -0.2751 25 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 0.0323 -0.0055 26 N :g500 -0.0002 0.0007 0.0020 0.0252 0.0184 0.0000 -0.0111 27 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 0.0352 -0.0379 28 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 -0.0323 -0.0055 29 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 -0.0352 -0.0379 30 N :g500 -0.0003 0.0007 -0.0219 0.0107 -0.0213 -0.0000 -0.0655 Orbital 8 9 10 11 12 1 N :s -0.1893 0.0874 0.0000 -0.3888 -0.1069 2 N :s -1.2330 0.3424 0.0000 -0.8740 -0.2846 3 N :s 2.9234 1.5331 -0.0000 6.7567 0.9455 4 N :s -4.6154 -15.3854 -0.0000 -9.5478 -5.1187 5 N :s -20.2584 -8.2540 0.0000 -14.2189 1.2188 6 N :pz 0.3459 -0.7963 -0.0000 0.0465 -0.0530 7 N :pz -0.3753 -4.0616 -0.0000 0.9728 -3.3517 8 N :pz 5.2637 26.8813 0.0000 -1.6155 13.9684 9 N :pz 5.6680 3.8427 -0.0000 3.0803 -0.3108 10 N :dxx 0.0740 -0.0038 -0.1416 0.1723 0.0284 11 N :dyy 0.0740 -0.0038 0.1416 0.1723 0.0284 12 N :dzz 0.0266 -0.1265 -0.0000 0.1660 0.0515 13 N :dxx 0.1862 0.0529 1.0877 0.4690 0.1596 14 N :dyy 0.1862 0.0529 -1.0877 0.4690 0.1596 15 N :dzz 0.2973 0.4143 -0.0000 0.5679 -0.0364 16 N :dxx 2.2984 0.1883 -0.4450 2.6979 -0.4154 17 N :dyy 2.2984 0.1883 0.4450 2.6979 -0.4154 18 N :dzz -0.0634 -4.6175 -0.0000 1.7918 -1.2449 19 N :fxxz -0.0054 -0.0787 -0.0143 0.0200 -0.0919 20 N :fyyz -0.0054 -0.0787 0.0143 0.0200 -0.0919 21 N :fzzz -0.0055 -0.0172 -0.0000 -0.0009 -0.0301 22 N :fxxz -0.2371 -1.7852 0.1609 0.2586 -0.9464 23 N :fyyz -0.2371 -1.7852 -0.1609 0.2586 -0.9464 24 N :fzzz -0.0149 -1.0298 -0.0000 0.4322 -1.4660 25 N :g500 0.0312 0.0184 -0.0650 0.0642 0.0045 26 N :g500 0.0624 0.0368 -0.0000 0.1284 0.0090 27 N :g500 0.0323 -0.0385 -0.0784 0.1090 0.0331 28 N :g500 0.0312 0.0184 0.0650 0.0642 0.0045 29 N :g500 0.0323 -0.0385 0.0784 0.1090 0.0331 30 N :g500 -0.0129 -0.1447 -0.0000 0.0565 0.0085 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6407 0.4706 -0.5532 -0.5090 0.0000 -0.3848 0.6025 2 N :px 0.1056 -0.9043 -0.7817 -3.2501 -0.0000 0.7315 -3.0829 3 N :px -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914 4 N :px 0.5400 -2.2587 -1.6335 -0.6795 -0.0000 1.3165 -0.6884 5 N :dxz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665 6 N :dxz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684 7 N :dxz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187 8 N :fxxx 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852 9 N :fxyy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852 10 N :fxzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164 11 N :fxxx 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768 12 N :fxyy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768 13 N :fxzz 0.0562 -0.4541 -0.6211 -1.2582 -0.0000 1.2967 -1.1023 14 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283 15 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283 16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742 Orbital 8 9 10 1 N :px 0.0676 -0.0000 -1.7192 2 N :px 0.2286 -0.0000 0.3885 3 N :px -2.3123 0.0000 0.4890 4 N :px -0.4513 -0.0000 -0.1806 5 N :dxz 0.1679 0.0000 0.7597 6 N :dxz 0.2960 -0.0000 -2.6241 7 N :dxz 1.7352 0.0000 1.5729 8 N :fxxx -0.0112 0.0169 0.0093 9 N :fxyy -0.0112 -0.0506 0.0093 10 N :fxzz 0.0582 0.0000 0.1816 11 N :fxxx 0.1938 0.0149 -0.0499 12 N :fxyy 0.1938 -0.0448 -0.0499 13 N :fxzz -1.0509 -0.0000 -0.9069 14 N :g500 0.0975 -0.1566 0.1600 15 N :g500 0.0975 0.4698 0.1600 16 N :g500 0.1135 0.0000 0.6148 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6407 0.4706 -0.5532 -0.5090 -0.0000 -0.3848 0.6025 2 N :py 0.1056 -0.9043 -0.7817 -3.2501 0.0000 0.7315 -3.0829 3 N :py -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914 4 N :py 0.5400 -2.2587 -1.6335 -0.6795 0.0000 1.3165 -0.6884 5 N :dyz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665 6 N :dyz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684 7 N :dyz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187 8 N :fxxy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852 9 N :fyyy 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852 10 N :fyzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164 11 N :fxxy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768 12 N :fyyy 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768 13 N :fyzz 0.0562 -0.4541 -0.6211 -1.2582 0.0000 1.2967 -1.1023 14 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283 15 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283 16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742 Orbital 8 9 10 1 N :py 0.0676 -0.0000 -1.7192 2 N :py 0.2286 -0.0000 0.3885 3 N :py -2.3123 0.0000 0.4890 4 N :py -0.4513 -0.0000 -0.1806 5 N :dyz 0.1679 0.0000 0.7597 6 N :dyz 0.2960 -0.0000 -2.6241 7 N :dyz 1.7352 0.0000 1.5729 8 N :fxxy -0.0112 -0.0506 0.0093 9 N :fyyy -0.0112 0.0169 0.0093 10 N :fyzz 0.0582 0.0000 0.1816 11 N :fxxy 0.1938 -0.0448 -0.0499 12 N :fyyy 0.1938 0.0149 -0.0499 13 N :fyzz -1.0509 -0.0000 -0.9069 14 N :g500 0.0975 0.4698 0.1600 15 N :g500 0.0975 -0.1566 0.1600 16 N :g500 0.1135 0.0000 0.6148 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1608 -0.2831 0.0436 0.0000 -1.2687 -0.0684 0.8692 2 N :dxy -0.7279 2.1755 -0.4644 -0.0000 4.2334 -0.0650 -1.0393 3 N :dxy 1.0589 -0.8899 -0.3514 0.0000 -0.6721 0.2138 0.1457 4 N :fxyz 0.0062 -0.0287 -0.0916 -0.0000 -0.0562 0.8633 0.0605 5 N :fxyz -0.0284 0.3218 1.1358 0.0000 0.4611 -0.6436 0.3606 6 N :g500 0.0647 -0.1300 0.0196 0.2065 -0.3448 0.0114 0.0899 7 N :g500 0.0647 -0.1300 0.0196 -0.2065 -0.3448 0.0114 0.0899 8 N :g500 0.0705 -0.1568 0.0186 0.0000 -0.9150 0.0580 -0.3599 Orbital 8 1 N :dxy -3.4165 2 N :dxy 17.9677 3 N :dxy -1.2174 4 N :fxyz 0.0316 5 N :fxyz -0.2551 6 N :g500 -1.9477 7 N :g500 -1.9477 8 N :g500 -1.7689 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Wed Jan 22 22:52:27 2020 Host name : nazare087.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 : -109.4460388636760086 Iter. 1: Coupled cluster CC2 energy : -109.4454147925858933 Iter. 2: Coupled cluster CC2 energy : -109.4562551884790196 Iter. 3: Coupled cluster CC2 energy : -109.4585231096268956 Iter. 4: Coupled cluster CC2 energy : -109.4584183654812080 Iter. 5: Coupled cluster CC2 energy : -109.4584157765072803 Iter. 6: Coupled cluster CC2 energy : -109.4584202505056254 Iter. 7: Coupled cluster CC2 energy : -109.4584204929511486 Iter. 8: Coupled cluster CC2 energy : -109.4584204498813875 Iter. 9: Coupled cluster CC2 energy : -109.4584203720974500 Iter. 10: Coupled cluster CC2 energy : -109.4584203771158997 CC2 energy converged to within 0.10D-07 is -109.458420377116 Final 2-norm of the CC vector function: 4.86606627D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361394768 Total MP2 energy: -109.4460388637 Total CC2 energy: -109.4584203771 +--------------------------------------------+ ! 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 0.5658202803 15.3967530421 2 0.6719578746 18.2849038983 3 0.6742270790 18.3466520907 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.892600096777500 @@ 1 2 -108.786462502528721 @@ 1 3 -108.784193298142014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8812 % Double Excitation Contribution : 6.1188 % ||T1||/||T2|| : 3.9170 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 | | 0.955059 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.109141 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.109141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2737 % Double Excitation Contribution : 4.7263 % ||T1||/||T2|| : 4.4898 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 | | 0.774349 | | 2 2 | 1 1 | 82 | | -0.399539 | | 3 3 | 1 1 | 97 | | -0.399539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045247 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081714 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6746 % Double Excitation Contribution : 3.3254 % ||T1||/||T2|| : 5.3918 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 | | -0.691682 | | 3 3 | 1 1 | 97 | | 0.691682 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040448 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.040448 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.056668 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.056668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196646 Printed all double excitations greater than 0.036471 -------------------------- 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 0.5343117869 14.5393633223 2 0.6527576973 17.7624404986 3 0.6655076580 18.1093845756 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.924108590176786 @@ 1 2 -108.805662679766868 @@ 1 3 -108.792912719147765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0349 % Double Excitation Contribution (+/-): 0.6991 % / 1.2660 % ||T1||/||T2|| : 7.0632 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 | | 0.968006 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.039099 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.039099 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051888 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9163 % Double Excitation Contribution (+/-): 0.4711 % / 0.6126 % ||T1||/||T2|| : 9.5537 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 | | 0.247229 | | 2 2 | 1 1 | 82 | | 0.637303 | | 3 3 | 1 1 | 97 | | 0.637303 | | 5 5 | 1 2 | 140 | | 0.268081 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3142 % Double Excitation Contribution (+/-): 0.5650 % / 1.1209 % ||T1||/||T2|| : 7.6366 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 | | 0.911036 | | 2 2 | 1 1 | 82 | | -0.214184 | | 3 3 | 1 1 | 97 | | -0.214184 | | 5 5 | 1 2 | 140 | | 0.205376 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 97 47 | (+) 18731 | -0.035272 | | 7 1 5 3 | 1 2 2 1 | 97 55 | (+) 25067 | -0.035272 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.045695 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.045695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025968 ******************************************************************************* -------------------------- 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 0.4892238203 13.3124573399 2 0.6026803059 16.3997653594 3 0.6312303899 17.1766526636 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.969196556777135 @@ 2 2 -108.855740071223366 @@ 2 3 -108.827189987253462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3500 % Double Excitation Contribution : 9.6500 % ||T1||/||T2|| : 3.0599 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 | | 0.930301 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.074321 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.173816 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.139741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190105 Printed all double excitations greater than 0.062129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6418 % Double Excitation Contribution : 3.3582 % ||T1||/||T2|| : 5.3645 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 | | 0.966216 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069533 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050446 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.038368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2062 % Double Excitation Contribution : 5.7938 % ||T1||/||T2|| : 4.0324 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 | | -0.952175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.053905 | | 6 1 1 5 | 1 6 2 2 | 17 149 | 43433 | 0.048442 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.101937 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.101015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194120 Printed all double excitations greater than 0.048141 ******************************************************************************* -------------------------- 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 0.4018507789 10.9349159406 2 0.5829124714 15.8618552190 3 0.6281634989 17.0931983155 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.056569598185405 @@ 2 2 -108.875507905752826 @@ 2 3 -108.830256878206839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9908 % Double Excitation Contribution (+/-): 0.5172 % / 1.4919 % ||T1||/||T2|| : 6.9837 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 | | 0.965709 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046495 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.046201 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9252 % Double Excitation Contribution (+/-): 0.3508 % / 0.7240 % ||T1||/||T2|| : 9.5939 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 | | 0.930872 | | 2 1 | 1 3 | 31 | | 0.294909 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.023643 | | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.022415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9166 % Double Excitation Contribution (+/-): 0.6347 % / 1.4488 % ||T1||/||T2|| : 6.8555 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 | | 0.293145 | | 2 1 | 1 3 | 31 | | -0.936711 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.034515 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.037637 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.048673 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.049561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028868 ******************************************************************************* -------------------------- 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 0.4892238203 13.3124573399 2 0.6026803059 16.3997653594 3 0.6312303899 17.1766526636 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.969196556777149 @@ 3 2 -108.855740071223366 @@ 3 3 -108.827189987253206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3500 % Double Excitation Contribution : 9.6500 % ||T1||/||T2|| : 3.0599 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 | | 0.930301 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.139741 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.173816 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.074321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190105 Printed all double excitations greater than 0.062129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6418 % Double Excitation Contribution : 3.3582 % ||T1||/||T2|| : 5.3645 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 | | 0.966216 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050446 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069533 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.038368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2062 % Double Excitation Contribution : 5.7938 % ||T1||/||T2|| : 4.0324 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 | | -0.952175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.053905 | | 7 1 1 5 | 1 6 2 2 | 17 149 | 43433 | 0.048442 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.101015 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.101937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194120 Printed all double excitations greater than 0.048141 ******************************************************************************* -------------------------- 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 0.4018507789 10.9349159405 2 0.5829124714 15.8618552190 3 0.6281634989 17.0931983155 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.056569598185419 @@ 3 2 -108.875507905752812 @@ 3 3 -108.830256878206612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9908 % Double Excitation Contribution (+/-): 0.5172 % / 1.4919 % ||T1||/||T2|| : 6.9837 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 | | 0.965709 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062023 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.046495 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.046201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9252 % Double Excitation Contribution (+/-): 0.3508 % / 0.7240 % ||T1||/||T2|| : 9.5939 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 | | 0.930872 | | 3 1 | 1 3 | 31 | | 0.294909 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.023643 | | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.022415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9166 % Double Excitation Contribution (+/-): 0.6347 % / 1.4488 % ||T1||/||T2|| : 6.8555 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 | | 0.293145 | | 3 1 | 1 3 | 31 | | -0.936711 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.034515 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.037637 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.049561 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.048673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028868 ******************************************************************************* -------------------------- 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 0.6742270404 18.3466510423 2 0.6796402950 18.4939531908 3 0.9630224213 26.2051731094 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.784193336670754 @@ 4 2 -108.778780082154967 @@ 4 3 -108.495397955795227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1024 % Double Excitation Contribution : 3.8976 % ||T1||/||T2|| : 4.9656 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 | | 0.689636 | | 3 2 | 1 1 | 25 | | 0.689628 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040934 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039725 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039726 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040935 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.041859 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.041857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3975 % Double Excitation Contribution : 3.6025 % ||T1||/||T2|| : 5.1729 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 | | 0.690748 | | 3 2 | 1 1 | 25 | | -0.690737 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.038052 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.038050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2644 % Double Excitation Contribution : 5.7356 % ||T1||/||T2|| : 4.0540 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 | | -0.969772 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.062834 | | 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | 0.048328 | | 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | 0.048328 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | -0.097832 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | -0.097832 | | 4 1 5 5 | 3 9 2 2 | 67 152 | 48169 | 0.048281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194180 Printed all double excitations greater than 0.047898 ******************************************************************************* -------------------------- 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 0.6681500565 18.1812878985 2 0.6799423595 18.5021727841 3 0.9593893499 26.1063122084 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.790270320572773 @@ 4 2 -108.778478017646961 @@ 4 3 -108.499031027167106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9559 % Double Excitation Contribution (+/-): 0.2349 % / 0.8092 % ||T1||/||T2|| : 9.7351 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 | | 0.699124 | | 3 2 | 1 1 | 25 | | 0.699148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004204 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004203 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006128 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004906 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006784 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004569 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010937 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004269 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007888 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004905 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006783 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006128 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004794 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008468 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009612 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008468 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004794 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006002 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010732 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004569 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010936 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007888 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004269 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006003 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010732 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.007357 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.010980 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009307 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010052 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.006737 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.007880 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.007854 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.010981 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.007144 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004337 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | -0.004213 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016688 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.004311 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007654 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.005108 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004759 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.004915 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006379 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004137 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016075 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010040 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008154 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016074 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008154 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007855 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.010982 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007144 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004337 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | -0.004213 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005108 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004758 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004915 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006378 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004137 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016688 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004311 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007653 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007357 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.010980 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009308 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010053 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006737 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007879 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010039 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006373 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008741 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004671 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006373 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008741 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004671 | | 8 5 1 1 | 7 2 1 3 | 7 58 | (-) 41341 | -0.004124 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.013891 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.011095 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006795 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.015836 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004741 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005472 | | 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | -0.004498 | | 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | -0.004388 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019084 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005267 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004738 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | 0.004925 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.011210 | | 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.004739 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | -0.006374 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | 0.006399 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005968 | | 4 5 5 1 | 3 9 2 3 | 67 65 | (-) 41905 | 0.004295 | | 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | -0.004499 | | 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | -0.004388 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.015834 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004741 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004738 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.013886 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.006794 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.006374 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.006399 | | 4 6 5 2 | 7 11 1 1 | 63 95 | (-) 44061 | -0.004123 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.011209 | | 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.004738 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.011093 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.019081 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005267 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005968 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004925 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005472 | | 4 7 5 3 | 3 3 2 1 | 67 103 | (-) 44641 | 0.004295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.004087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8257 % Double Excitation Contribution (+/-): 0.2451 % / 0.9292 % ||T1||/||T2|| : 9.1735 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 | | 0.699444 | | 3 2 | 1 1 | 25 | | -0.699415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006324 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006212 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006212 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004665 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011085 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008062 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006212 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006212 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | 0.004842 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010140 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005927 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.004843 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005927 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.004842 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.004842 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006657 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.004842 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004843 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006058 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010861 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004665 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011085 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008063 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006058 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010860 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.007494 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.011149 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009385 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010162 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.006790 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.007950 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.007943 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.011107 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007208 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004372 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019179 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004344 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007842 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | 0.005165 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004811 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.004972 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006438 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017945 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011253 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007841 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017946 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.007841 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007944 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011108 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007208 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004372 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005165 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004811 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004972 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006438 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019180 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004344 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007842 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007495 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.011149 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009386 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010163 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006790 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007950 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011253 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006419 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008864 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004715 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.006419 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.008864 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004715 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.016842 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.012415 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.010133 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.015979 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004761 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006219 | | 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | 0.004540 | | 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.004414 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.021343 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.005817 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | -0.004802 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004902 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.011363 | | 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | 0.004769 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.006404 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.006439 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006817 | | 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | -0.004540 | | 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | -0.004414 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.015979 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004762 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004802 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016840 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.010133 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.006404 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.006439 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.011362 | | 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.004769 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.012415 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021343 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005817 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006817 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004901 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.004335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1508 % Double Excitation Contribution (+/-): 0.5815 % / 1.2678 % ||T1||/||T2|| : 7.2853 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 | | -0.987928 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.037608 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.037608 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.049101 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.049101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027197 ******************************************************************************* -------------------------- 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 0.3351752835 9.1205834173 2 0.5082281021 13.8295901524 3 0.5760872110 15.6761304377 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.123245093605277 @@ 5 2 -108.950192275021678 @@ 5 3 -108.882333166089779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5456 % Double Excitation Contribution : 2.4544 % ||T1||/||T2|| : 6.3042 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 | | -0.686383 | | 7 3 | 1 1 | 101 | | 0.686383 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.031407 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.032851 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.031407 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.032851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9883 % Double Excitation Contribution : 3.0117 % ||T1||/||T2|| : 5.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.199329 | | 5 1 | 3 3 | 59 | | 0.237362 | | 6 2 | 1 1 | 85 | | 0.638076 | | 7 3 | 1 1 | 101 | | 0.638076 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | 0.009011 | | 5 1 1 1 | 26 3 3 3 | 82 57 | 9602 | 0.006994 | | 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | -0.008756 | | 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | -0.012603 | | 6 1 2 1 | 13 3 1 3 | 97 57 | 9617 | 0.006994 | | 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | -0.012603 | | 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | 0.009130 | | 1 1 5 1 | 22 4 1 3 | 138 58 | 9828 | -0.011462 | | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.032714 | | 5 2 1 2 | 2 3 1 1 | 2 84 | 14112 | -0.007270 | | 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014018 | | 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | 0.026250 | | 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.011005 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.022233 | | 5 2 1 2 | 3 3 3 1 | 59 84 | 14169 | -0.011139 | | 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.023824 | | 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | 0.019791 | | 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | -0.013261 | | 5 2 1 2 | 28 4 2 1 | 56 85 | 14336 | -0.007517 | | 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | -0.007819 | | 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | 0.007860 | | 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.008928 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.018475 | | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.007910 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.017973 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.008646 | | 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | 0.009132 | | 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.024938 | | 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | -0.015987 | | 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | -0.009930 | | 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | 0.008396 | | 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007756 | | 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | 0.009213 | | 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | 0.007860 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.022233 | | 5 3 1 3 | 11 4 1 1 | 11 100 | 16841 | -0.011139 | | 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | 0.023824 | | 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.008928 | | 5 3 1 3 | 8 5 1 1 | 8 101 | 17008 | -0.007517 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.018475 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.007910 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.017973 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.008646 | | 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | 0.009132 | | 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | -0.007819 | | 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | 0.026250 | | 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.011005 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.032714 | | 1 3 5 3 | 23 3 1 1 | 139 99 | 16799 | -0.007270 | | 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.014018 | | 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | 0.019791 | | 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | -0.013261 | | 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | 0.024938 | | 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.015987 | | 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | -0.009930 | | 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | 0.008396 | | 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | -0.007756 | | 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.009213 | | 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | -0.011451 | | 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | -0.007170 | | 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | 0.008302 | | 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | 0.007641 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.013079 | | 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | -0.011451 | | 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | -0.007170 | | 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | 0.008302 | | 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008752 | | 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008206 | | 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008206 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.026584 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.034683 | | 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.009487 | | 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | -0.009375 | | 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | -0.007186 | | 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.012162 | | 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | -0.007186 | | 2 1 5 2 | 1 6 1 1 | 85 51 | 34175 | -0.007058 | | 6 4 1 3 | 10 4 1 1 | 10 76 | 36950 | -0.007058 | | 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.012162 | | 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.008879 | | 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | -0.007501 | | 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008752 | | 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008206 | | 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008206 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.026584 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.034683 | | 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | 0.009487 | | 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | -0.009375 | | 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.012162 | | 5 4 3 2 | 18 3 1 1 | 74 48 | 46590 | 0.007058 | | 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | -0.007186 | | 7 1 1 3 | 10 6 3 1 | 42 59 | 47812 | 0.007058 | | 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | 0.007186 | | 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.012162 | | 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.008879 | | 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | -0.007501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.006942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9225 % Double Excitation Contribution : 6.0775 % ||T1||/||T2|| : 3.9312 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 | | 0.954962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056199 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.050253 | | 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | -0.053450 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.104263 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.104263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193827 Printed all double excitations greater than 0.049305 ******************************************************************************* -------------------------- 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 0.2332782368 6.3478237305 2 0.2746959665 7.4748574863 3 0.5577994652 15.1784955608 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.225142140276702 @@ 5 2 -109.183724410582471 @@ 5 3 -108.900620911875876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1767 % / 0.3644 % ||T1||/||T2|| : 13.5569 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 | | 0.682329 | | 7 3 | 1 1 | 101 | | 0.682329 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003335 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003376 | | 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.002960 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004342 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003292 | | 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.003041 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003417 | | 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | -0.002960 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004342 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003292 | | 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.003041 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003417 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003335 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003376 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.004644 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007354 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009427 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.004868 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006721 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003536 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.002963 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011383 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004023 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.002963 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003536 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004023 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003778 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003148 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004763 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009427 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009808 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.004868 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005668 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006721 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005496 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011383 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.004644 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007354 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006951 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005680 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003367 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003236 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002999 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003236 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002999 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003729 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008003 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003564 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004395 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008003 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003564 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004395 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004709 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003123 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003986 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.002950 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003849 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004709 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003123 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005021 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003414 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005364 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003653 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003917 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007455 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007921 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005841 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006487 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003118 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003873 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003572 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007921 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005841 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003159 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003729 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008003 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003564 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004395 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008003 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003564 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004395 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003986 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.002950 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003849 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004709 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003123 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004709 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003123 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007921 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005841 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003414 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005364 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003653 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006487 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003118 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003873 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003572 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005021 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003917 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007455 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007921 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005841 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003159 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.002963 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.002963 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004763 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009808 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005668 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005496 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006951 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005680 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003778 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003367 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4253 % Double Excitation Contribution (+/-): 0.1390 % / 0.4357 % ||T1||/||T2|| : 13.1526 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 | | 0.686490 | | 7 3 | 1 1 | 101 | | -0.686490 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003186 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003330 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004637 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003222 | | 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.003046 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003415 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004637 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003222 | | 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003046 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003415 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003186 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003330 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.004835 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007477 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005040 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011682 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006235 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006400 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003583 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008282 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006577 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003396 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004410 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003929 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003366 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003878 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011703 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003776 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003583 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003396 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003776 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004410 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003366 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003878 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008700 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005040 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006158 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011682 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006954 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006235 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006400 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011703 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.004835 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007477 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008282 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003115 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006577 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003929 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003783 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007962 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003654 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004386 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003622 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004150 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003865 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004388 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003042 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005694 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003588 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005572 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003682 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003114 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004195 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004132 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008127 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003115 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007612 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005718 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003186 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003141 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003783 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003622 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007962 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003654 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004386 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004150 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003865 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004388 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003042 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003186 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003588 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005572 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003682 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004195 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003115 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005694 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003114 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004132 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.008127 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007612 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005718 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003141 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004318 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003881 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004046 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004011 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003984 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003118 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004318 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003881 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008700 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006158 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006954 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004046 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003115 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004011 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003984 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9792 % Double Excitation Contribution (+/-): 0.7059 % / 1.3149 % ||T1||/||T2|| : 6.9632 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 | | 0.965364 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.051669 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.051669 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.038134 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.038134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028431 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2954958640 8.0408514872 2 0.6367594333 17.3271055892 3 0.7493298125 20.3903014266 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.162924513135096 @@ 6 2 -108.821660943802186 @@ 6 3 -108.709090564665416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7800 % Double Excitation Contribution : 5.2200 % ||T1||/||T2|| : 4.2611 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 | | 0.954891 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.057419 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.095779 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3586 % Double Excitation Contribution : 3.6414 % ||T1||/||T2|| : 5.1441 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 | | 0.966163 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.040330 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.046125 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.038706 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.056243 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.050418 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051213 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.045418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6282 % Double Excitation Contribution : 7.3718 % ||T1||/||T2|| : 3.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 3 | 34 | | 0.929277 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.067638 | | 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.104923 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.076870 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.103556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192487 Printed all double excitations greater than 0.054302 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539728116 6.9109517565 2 0.6205264341 16.8853832114 3 0.7439678334 20.2443945538 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.204447565473117 @@ 6 2 -108.837893942991045 @@ 6 3 -108.714452543741643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6474 % Double Excitation Contribution (+/-): 0.4097 % / 0.9429 % ||T1||/||T2|| : 8.5401 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 | | 0.971762 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046676 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.035496 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.035359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9069 % Double Excitation Contribution (+/-): 0.3198 % / 0.7733 % ||T1||/||T2|| : 9.5123 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 | | 0.953060 | | 5 2 | 3 1 | 51 | | -0.247132 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027139 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.023826 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.021603 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.022736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8895 % Double Excitation Contribution (+/-): 0.6841 % / 1.4264 % ||T1||/||T2|| : 6.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 3 | 34 | | 0.942447 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | 0.047232 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.041006 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.048181 | | 8 1 1 3 | 1 13 2 1 | 9 66 | (+) 50747 | -0.035769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029055 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2954958640 8.0408514872 2 0.6367594333 17.3271055892 3 0.7493298125 20.3903014266 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.162924513135096 @@ 7 2 -108.821660943802186 @@ 7 3 -108.709090564665274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7800 % Double Excitation Contribution : 5.2200 % ||T1||/||T2|| : 4.2611 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 | | 0.954891 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.057419 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117627 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.095779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3586 % Double Excitation Contribution : 3.6414 % ||T1||/||T2|| : 5.1441 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 | | 0.966163 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.046125 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.038706 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.040330 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051213 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.045418 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.050418 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.056243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6282 % Double Excitation Contribution : 7.3718 % ||T1||/||T2|| : 3.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 3 | 34 | | 0.929277 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.076870 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.103556 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.067638 | | 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.104923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192487 Printed all double excitations greater than 0.054302 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539728116 6.9109517565 2 0.6205264341 16.8853832114 3 0.7439678334 20.2443945538 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.204447565473117 @@ 7 2 -108.837893942991045 @@ 7 3 -108.714452543741515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6474 % Double Excitation Contribution (+/-): 0.4097 % / 0.9429 % ||T1||/||T2|| : 8.5401 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 | | 0.971762 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.035496 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.035359 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9069 % Double Excitation Contribution (+/-): 0.3198 % / 0.7733 % ||T1||/||T2|| : 9.5123 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 | | 0.953060 | | 5 3 | 3 1 | 59 | | -0.247132 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.021603 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.022736 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.023826 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8895 % Double Excitation Contribution (+/-): 0.6841 % / 1.4264 % ||T1||/||T2|| : 6.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 3 | 34 | | 0.942447 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.041006 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.048181 | | 1 1 5 3 | 13 3 2 1 | 156 56 | (+) 9506 | 0.035769 | | 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | 0.047232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029055 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3124858846 8.5031734662 2 0.3351752980 9.1205838128 3 0.8061571713 21.9366525225 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.145934492510733 @@ 8 2 -109.123245079071950 @@ 8 3 -108.652263205792678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9257 % Double Excitation Contribution : 2.0743 % ||T1||/||T2|| : 6.8710 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 | | -0.685135 | | 7 2 | 1 1 | 25 | | 0.685135 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | 0.006347 | | 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | -0.006608 | | 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | -0.006347 | | 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | 0.006608 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.005894 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.005893 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.009525 | | 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | 0.006373 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.009525 | | 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | -0.006374 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009538 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008067 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008584 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.006688 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008106 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007882 | | 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | 0.006094 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006811 | | 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | -0.006094 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006811 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018199 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.016347 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013740 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008180 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.009000 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014113 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020890 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014216 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008180 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010082 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008124 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006279 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007883 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014112 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020890 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014216 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008180 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010082 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018199 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.016347 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013741 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008179 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.009000 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008122 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006279 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008583 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.006688 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008106 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009539 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008067 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007763 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016937 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.007460 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009064 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016937 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007460 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009064 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008679 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006067 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.005971 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006159 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008018 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009846 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006331 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009847 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006331 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.005845 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.005845 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.008390 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.008390 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016553 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016553 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011853 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011853 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006485 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007763 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016937 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007460 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009064 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016937 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.007460 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009064 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009846 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006331 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008677 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006068 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.005971 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006159 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008018 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009846 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006331 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016554 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.005845 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.008390 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.005845 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.008390 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011853 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016553 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011853 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006486 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007883 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006191 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008180 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009746 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006826 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010701 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006787 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007367 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008123 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006279 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007949 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006064 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005849 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.007669 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010734 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008180 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006005 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007235 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007883 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.007669 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010735 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008179 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007368 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008123 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006192 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008180 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006279 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007948 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006062 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006007 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010698 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006788 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007235 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009742 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006827 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.005761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5456 % Double Excitation Contribution : 2.4544 % ||T1||/||T2|| : 6.3043 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 | | 0.686382 | | 7 2 | 1 1 | 25 | | 0.686382 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.031406 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.032850 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.031406 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.032850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6902 % Double Excitation Contribution : 4.3098 % ||T1||/||T2|| : 4.7120 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 | | 0.677408 | | 7 2 | 2 1 | 26 | | 0.677495 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.043062 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.050681 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.050686 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.043056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195643 Printed all double excitations greater than 0.041520 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746950450 7.4748324099 2 0.3111305212 8.4662921524 3 0.7999734493 21.7683848871 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.183725332123501 @@ 8 2 -109.147289855893447 @@ 8 3 -108.658446927799545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4253 % Double Excitation Contribution (+/-): 0.1390 % / 0.4357 % ||T1||/||T2|| : 13.1526 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 | | 0.686497 | | 7 2 | 1 1 | 25 | | 0.686484 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003187 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003330 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003187 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003330 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004637 | | 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | 0.003222 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004637 | | 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | 0.003222 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003463 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003294 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004615 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003063 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004115 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003034 | | 1 3 5 2 | 2 1 2 1 | 145 25 | (-) 4225 | 0.003046 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003415 | | 1 3 5 2 | 17 1 2 1 | 160 25 | (-) 4240 | 0.003046 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003415 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007579 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007581 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006354 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003943 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009159 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008936 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007360 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004834 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003033 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008697 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009156 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006158 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008934 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006955 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007360 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004833 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007581 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007582 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.006354 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003943 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004615 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003115 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003063 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004114 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003462 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003294 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003784 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007962 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.003654 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004386 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003622 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004150 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.003865 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004387 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003042 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005693 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003589 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005573 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003682 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004196 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003186 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003113 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004132 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008127 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004011 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003114 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007612 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005719 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003141 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003784 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003622 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007962 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003654 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004386 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004388 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003042 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004149 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.003865 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007612 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.003589 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005573 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003682 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004196 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003114 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003186 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005718 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.005693 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003113 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004133 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008127 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004012 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003141 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004318 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003882 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004047 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003422 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005062 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003271 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003582 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003984 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003118 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003775 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005109 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003856 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003396 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004318 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003882 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005107 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003856 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003583 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003984 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008697 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006158 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006955 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004047 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003118 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003775 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005063 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003115 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003271 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003396 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2425 % Double Excitation Contribution (+/-): 0.1708 % / 0.5867 % ||T1||/||T2|| : 11.4461 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 | | -0.689606 | | 7 2 | 1 1 | 25 | | 0.689626 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004791 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004791 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005984 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004889 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004554 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003966 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005520 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009096 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006162 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004175 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010753 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.009633 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007923 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005437 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004239 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004086 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004554 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003965 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008901 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010751 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007393 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009632 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007512 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007923 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005437 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005522 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009097 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.006162 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004175 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004239 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004086 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005984 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003563 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004890 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003906 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003817 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003817 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015340 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008730 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.016378 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005074 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004565 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004034 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005820 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003689 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005667 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003649 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005849 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004132 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008339 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004239 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005849 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003906 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003817 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003817 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015340 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.016378 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005074 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004565 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004034 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003689 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005667 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003649 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005849 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005849 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005822 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004132 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008339 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004239 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004554 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003965 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004525 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003713 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006558 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004239 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003702 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004086 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003995 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003540 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005435 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003988 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003635 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004554 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003965 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005434 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003989 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003703 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004086 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008902 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007394 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004525 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007512 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003994 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006555 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003563 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004239 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003634 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003710 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.003481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.3047 % / 0.9676 % ||T1||/||T2|| : 8.8091 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 | | 0.682244 | | 7 2 | 2 1 | 26 | | 0.682209 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | -0.006674 | | 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | -0.006674 | | 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004546 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006072 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006258 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.017913 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005766 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.021658 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007077 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004597 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.021657 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007077 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.017914 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005766 | | 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004545 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018961 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006258 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009377 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006072 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006515 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.006093 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009158 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008422 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004828 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007317 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004828 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.011458 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.006068 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007643 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.008962 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.004856 | | 6 4 1 2 | 13 5 3 1 | 45 50 | (+) 17531 | 0.005835 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005826 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.005138 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.005471 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.006092 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006514 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009158 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008422 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007317 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.011457 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.006068 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.004856 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005932 | | 7 1 1 2 | 13 13 2 1 | 29 58 | (+) 31195 | 0.005835 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006775 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007644 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.008962 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005827 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.005139 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.005471 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016723 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007174 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.017294 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005459 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006668 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015741 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.005094 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011468 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007482 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010701 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005657 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007470 | | 7 1 2 1 | 3 5 1 3 | 27 59 | (+) 41639 | -0.004719 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005557 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006525 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011093 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006268 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.008600 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009528 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.009064 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.011095 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014749 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006037 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007309 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007875 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.011113 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007872 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.014749 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006037 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005094 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011467 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007484 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010703 | | 7 2 2 2 | 11 15 1 1 | 35 96 | (+) 44311 | -0.004719 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005558 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005657 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007470 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011095 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.006268 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004597 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016723 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007175 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.008601 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009529 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.009064 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.011095 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007310 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007876 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018963 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015742 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009378 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006526 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.011113 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007872 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.017296 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005460 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.004512 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 : -109.4584203771158997 Iter. 1: Coupled cluster CCSD energy : -109.4070632104127583 Iter. 2: Coupled cluster CCSD energy : -109.4244091130870231 Iter. 3: Coupled cluster CCSD energy : -109.4274558197452762 Iter. 4: Coupled cluster CCSD energy : -109.4287893059408674 Iter. 5: Coupled cluster CCSD energy : -109.4290081491778608 Iter. 6: Coupled cluster CCSD energy : -109.4290536662609270 Iter. 7: Coupled cluster CCSD energy : -109.4290641248953193 Iter. 8: Coupled cluster CCSD energy : -109.4290656305989557 Iter. 9: Coupled cluster CCSD energy : -109.4290655327266961 Iter. 10: Coupled cluster CCSD energy : -109.4290656509693065 Iter. 11: Coupled cluster CCSD energy : -109.4290656432889079 CCSD energy converged to within 0.10D-07 is -109.429065643289 Final 2-norm of the CC vector function: 9.11099358D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361394768 Total RSTAR energy: -109.4584203771 Total CCSD energy: -109.4290656433 +--------------------------------------------+ ! 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 0.5754704929 15.6593486851 2 0.6038654499 16.4320147696 3 0.6471054830 17.6086359219 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.853595150342130 @@ 1 2 -108.825200193344088 @@ 1 3 -108.781960160302404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0016 % Double Excitation Contribution : 8.9984 % ||T1||/||T2|| : 3.1801 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 | | 0.932512 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.063943 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091343 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.063943 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091343 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.116495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.190789 Printed all double excitations greater than 0.059995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6180 % Double Excitation Contribution : 88.3820 % ||T1||/||T2|| : 0.3626 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 | | 0.179582 | | 1 1 | 2 3 | 56 | | -0.132357 | | 2 2 | 1 1 | 82 | | 0.165059 | | 3 3 | 1 1 | 97 | | 0.165059 | | 5 5 | 1 2 | 140 | | -0.089436 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.344274 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.344274 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.693956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.068170 Printed all double excitations greater than 0.188023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7513 % Double Excitation Contribution : 9.2487 % ||T1||/||T2|| : 3.1325 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 | | -0.668673 | | 3 3 | 1 1 | 97 | | 0.668673 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.133649 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.103979 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.133649 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.103979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190527 Printed all double excitations greater than 0.060823 -------------------------- 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 0.5428962835 14.7729593573 2 0.6375148778 17.3476622786 3 0.6682931185 18.1851808116 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.886169359757858 @@ 1 2 -108.791550765517400 @@ 1 3 -108.760772524815948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4000 % Double Excitation Contribution (+/-): 0.3666 % / 1.2334 % ||T1||/||T2|| : 7.8421 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 | | 0.960552 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.045031 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.045031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6649 % Double Excitation Contribution (+/-): 0.5850 % / 0.7502 % ||T1||/||T2|| : 8.5964 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 | | 0.673778 | | 3 3 | 1 1 | 97 | | 0.673778 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026814 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.045839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2891 % Double Excitation Contribution (+/-): 0.2823 % / 1.4286 % ||T1||/||T2|| : 7.5795 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 | | 0.884978 | | 5 5 | 1 2 | 140 | | 0.397575 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.037790 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.037790 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.028577 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.028577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026160 ******************************************************************************* -------------------------- 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 0.4728121431 12.8658728862 2 0.5880985369 16.0029752412 3 0.6386425687 17.3783483100 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.956253500145877 @@ 2 2 -108.840967106376254 @@ 2 3 -108.790423074577703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5595 % Double Excitation Contribution : 19.4405 % ||T1||/||T2|| : 2.0357 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 | | 0.876917 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.307111 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.150272 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.152304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.179510 Printed all double excitations greater than 0.088183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8571 % Double Excitation Contribution : 4.1429 % ||T1||/||T2|| : 4.8102 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 | | 0.968391 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064378 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044859 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.042344 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5846 % Double Excitation Contribution : 7.4154 % ||T1||/||T2|| : 3.5335 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 | | -0.947299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.060615 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.096883 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.058130 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.082560 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.085236 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054462 ******************************************************************************* -------------------------- 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 0.3951867963 10.7535797491 2 0.5691907058 15.4884669845 3 0.6176278105 16.8065076500 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.033878846980315 @@ 2 2 -108.859874937479518 @@ 2 3 -108.811437832800209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5841 % Double Excitation Contribution (+/-): 0.2299 % / 2.1859 % ||T1||/||T2|| : 6.3555 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 | | 0.961285 | | 6 5 | 2 2 | 98 | | 0.198990 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043876 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.083386 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.046199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8884 % Double Excitation Contribution (+/-): 0.2490 % / 0.8626 % ||T1||/||T2|| : 9.4320 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 | | 0.961862 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022440 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6198 % Double Excitation Contribution (+/-): 2.8353 % / 18.5449 % ||T1||/||T2|| : 1.9176 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 | | -0.870406 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.282529 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.150614 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.262485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.177336 Printed all double excitations greater than 0.092478 ******************************************************************************* -------------------------- 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 0.4728121431 12.8658728862 2 0.5880985369 16.0029752412 3 0.6386425687 17.3783483100 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.956253500145863 @@ 3 2 -108.840967106376240 @@ 3 3 -108.790423074577603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5595 % Double Excitation Contribution : 19.4405 % ||T1||/||T2|| : 2.0357 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 | | 0.876917 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.150272 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.307111 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.152304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.179510 Printed all double excitations greater than 0.088183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8571 % Double Excitation Contribution : 4.1429 % ||T1||/||T2|| : 4.8102 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 | | 0.968391 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044859 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064378 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042462 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.042344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5846 % Double Excitation Contribution : 7.4154 % ||T1||/||T2|| : 3.5335 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 | | -0.947299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.060615 | | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.058130 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.096883 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.085236 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.082560 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.055721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054462 ******************************************************************************* -------------------------- 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 0.3951867963 10.7535797491 2 0.5691907058 15.4884669845 3 0.6176278105 16.8065076500 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.033878846980315 @@ 3 2 -108.859874937479503 @@ 3 3 -108.811437832800166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5841 % Double Excitation Contribution (+/-): 0.2299 % / 2.1859 % ||T1||/||T2|| : 6.3555 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 | | 0.961285 | | 7 5 | 2 2 | 98 | | 0.198990 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.083386 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.043876 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.046199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8884 % Double Excitation Contribution (+/-): 0.2490 % / 0.8626 % ||T1||/||T2|| : 9.4320 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 | | 0.961862 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022440 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6198 % Double Excitation Contribution (+/-): 2.8353 % / 18.5449 % ||T1||/||T2|| : 1.9176 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 | | -0.870406 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.282529 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.150614 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.262485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.177336 Printed all double excitations greater than 0.092478 ******************************************************************************* -------------------------- 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 0.6471055684 17.6086382455 2 0.6576468380 17.8954807832 3 0.7346408929 19.9905955928 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.781960074911169 @@ 4 2 -108.771418805291546 @@ 4 3 -108.694424750396422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1588 % Double Excitation Contribution : 12.8412 % ||T1||/||T2|| : 2.6053 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 | | 0.655304 | | 3 2 | 1 1 | 25 | | 0.655304 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.150951 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.111026 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.150951 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.111026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.186718 Printed all double excitations greater than 0.071669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0074 % Double Excitation Contribution : 7.9926 % ||T1||/||T2|| : 3.3929 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 | | 0.674103 | | 3 2 | 1 1 | 25 | | -0.674103 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.091125 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.091125 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.091125 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.091125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6616 % Double Excitation Contribution : 98.3384 % ||T1||/||T2|| : 0.1300 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 | | -0.039268 | | 3 2 | 1 1 | 25 | | -0.039268 | | 4 1 | 1 3 | 17 | | 0.109695 | | 8 5 | 1 2 | 63 | | -0.026004 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.296416 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.893943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.025780 Printed all double excitations greater than 0.198331 ******************************************************************************* -------------------------- 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 0.6040986564 16.4383606404 2 0.6479814496 17.6324721856 3 0.6494776723 17.6731864771 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.824966986876674 @@ 4 2 -108.781084193702412 @@ 4 3 -108.779587970974859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9531 % Double Excitation Contribution (+/-): 0.1095 % / 90.9374 % ||T1||/||T2|| : 0.3136 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 | | -0.208099 | | 3 2 | 1 1 | 25 | | -0.208099 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467721 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.431857 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.467721 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.431857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.059844 Printed all double excitations greater than 0.190837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7851 % Double Excitation Contribution (+/-): 0.2711 % / 14.9438 % ||T1||/||T2|| : 2.3606 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 | | 0.646156 | | 3 2 | 1 1 | 25 | | -0.646156 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.220979 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.115555 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.220979 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.115555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.184158 Printed all double excitations greater than 0.078013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5449 % Double Excitation Contribution (+/-): 0.2205 % / 2.2346 % ||T1||/||T2|| : 6.3033 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 | | 0.693738 | | 3 2 | 1 1 | 25 | | 0.693738 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.076649 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.076649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031337 ******************************************************************************* -------------------------- 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 0.3108717523 8.4592506912 2 0.5068836108 13.7930046820 3 0.5891757128 16.0322866885 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.118193891013590 @@ 5 2 -108.922182032534266 @@ 5 3 -108.839889930478918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2163 % Double Excitation Contribution : 3.7837 % ||T1||/||T2|| : 5.0427 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 | | -0.680664 | | 7 3 | 1 1 | 101 | | 0.680664 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.039757 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.039757 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.052755 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.044515 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.052755 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3559 % Double Excitation Contribution : 3.6441 % ||T1||/||T2|| : 5.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.207293 | | 5 1 | 3 3 | 59 | | 0.253099 | | 6 2 | 1 1 | 85 | | 0.629681 | | 7 3 | 1 1 | 101 | | 0.629681 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.046569 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1947 % Double Excitation Contribution : 5.8053 % ||T1||/||T2|| : 4.0281 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 | | 0.949062 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065030 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.049197 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.083669 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.083669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048189 ******************************************************************************* -------------------------- 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 0.2022321837 5.5030176508 2 0.2503979696 6.8136753562 3 0.5663912106 15.4122888458 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.226833459568766 @@ 5 2 -109.178667673688679 @@ 5 3 -108.862674432651403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4084 % Double Excitation Contribution (+/-): 0.1635 % / 0.4281 % ||T1||/||T2|| : 12.9633 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 | | 0.681533 | | 7 3 | 1 1 | 101 | | 0.681533 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003443 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003560 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004379 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003437 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004379 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003437 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003443 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003560 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004573 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006013 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003941 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003218 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004053 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003230 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003131 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008701 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004617 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003230 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003218 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004053 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003131 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004617 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003717 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004441 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006013 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009677 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005433 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003941 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005149 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008701 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004573 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006456 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005289 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003188 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003092 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003139 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003092 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003139 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004212 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009403 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003359 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004044 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004964 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009403 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004044 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004964 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006529 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003986 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004639 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003435 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004048 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003298 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004423 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003540 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003887 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006529 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003500 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003986 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008389 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003508 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003244 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005063 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003425 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003207 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010238 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003477 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009796 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006745 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006407 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003765 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003247 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009796 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006745 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003973 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004212 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009403 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004044 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004964 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009403 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003359 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004044 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004964 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004639 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003435 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004048 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003298 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004423 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006529 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003986 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003540 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003887 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006529 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003500 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003986 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009796 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006745 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003244 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005063 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003425 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006407 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003765 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003247 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008389 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003508 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003207 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010238 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003477 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009796 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006745 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003973 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003230 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003230 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004441 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009677 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005433 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005149 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006456 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005289 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003717 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1002 % / 0.5529 % ||T1||/||T2|| : 12.3332 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 | | 0.685613 | | 7 3 | 1 1 | 101 | | -0.685613 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003522 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003575 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004459 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003446 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004459 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003446 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003522 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003575 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004220 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007995 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013133 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007909 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006977 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003906 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009095 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003269 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006936 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003850 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004912 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004031 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003511 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003823 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008447 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004470 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003906 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003850 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004470 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004912 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003511 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003823 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003548 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007995 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003645 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013133 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003678 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007909 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006977 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.008447 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004220 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009095 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003269 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006936 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004031 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004325 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009620 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003420 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004322 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005003 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003992 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004455 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003592 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003424 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004346 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003954 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003850 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006345 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003528 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003928 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008776 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003561 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003255 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005028 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003322 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003288 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003369 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005043 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010620 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003507 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009677 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006682 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003325 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003956 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004325 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003992 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009620 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003420 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004322 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005003 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004455 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003592 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004157 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003424 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004346 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003954 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003850 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006345 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003528 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003928 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003325 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003255 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003288 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005028 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003322 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005043 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008776 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003561 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003369 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010620 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003507 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009677 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006682 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003956 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004459 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005123 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003609 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005398 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005660 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004090 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005761 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004165 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004459 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005123 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003609 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003548 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005398 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003645 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003678 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005660 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004090 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005761 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2710 % Double Excitation Contribution (+/-): 0.3348 % / 1.3942 % ||T1||/||T2|| : 7.5391 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 | | 0.952048 | | 5 1 | 3 3 | 59 | | -0.198649 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.042040 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.042040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026298 ******************************************************************************* -------------------------- 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 0.2924776656 7.9587221311 2 0.6218957404 16.9226439300 3 0.7575506402 20.6140015283 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.136587977703968 @@ 6 2 -108.807169902908797 @@ 6 3 -108.671515003113328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2225 % Double Excitation Contribution : 5.7775 % ||T1||/||T2|| : 4.0384 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 | | 0.951035 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.051494 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084334 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.136028 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194137 Printed all double excitations greater than 0.048073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3158 % Double Excitation Contribution : 4.6842 % ||T1||/||T2|| : 4.5109 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 | | 0.957060 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.055214 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.045522 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1543 % Double Excitation Contribution : 7.8457 % ||T1||/||T2|| : 3.4272 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 | | -0.266495 | | 6 1 | 2 3 | 34 | | 0.892838 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.069652 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.119462 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.085719 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.067985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 ******************************************************************************* -------------------------- 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 0.2464519369 6.7062983438 2 0.6050538210 16.4643519922 3 0.7436825165 20.2366306859 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.182613706407508 @@ 6 2 -108.824011822242142 @@ 6 3 -108.685383126819787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7071 % Double Excitation Contribution (+/-): 0.2409 % / 1.0520 % ||T1||/||T2|| : 8.7377 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 | | 0.969967 | | 6 1 | 2 3 | 34 | | 0.199732 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048989 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030928 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.2385 % / 1.0330 % ||T1||/||T2|| : 8.8118 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 | | 0.946304 | | 5 2 | 3 1 | 51 | | -0.271969 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.023997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4218 % Double Excitation Contribution (+/-): 0.2861 % / 2.2920 % ||T1||/||T2|| : 6.1471 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 | | -0.445102 | | 6 1 | 2 3 | 34 | | 0.832240 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.043254 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.052060 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.064626 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | -0.036248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032113 ******************************************************************************* -------------------------- 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 0.2924776656 7.9587221311 2 0.6218957404 16.9226439300 3 0.7575506402 20.6140015283 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.136587977703968 @@ 7 2 -108.807169902908782 @@ 7 3 -108.671515003113512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2225 % Double Excitation Contribution : 5.7775 % ||T1||/||T2|| : 4.0384 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 | | 0.951035 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.051494 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.136028 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084334 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194137 Printed all double excitations greater than 0.048073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3158 % Double Excitation Contribution : 4.6842 % ||T1||/||T2|| : 4.5109 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 | | 0.957060 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.055214 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057373 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.045522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1543 % Double Excitation Contribution : 7.8457 % ||T1||/||T2|| : 3.4272 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 | | -0.266495 | | 7 1 | 2 3 | 34 | | 0.892838 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.119462 | | 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.069652 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.085719 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.067985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 ******************************************************************************* -------------------------- 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 0.2464519369 6.7062983438 2 0.6050538210 16.4643519922 3 0.7436825165 20.2366306859 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.182613706407494 @@ 7 2 -108.824011822242142 @@ 7 3 -108.685383126819914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7071 % Double Excitation Contribution (+/-): 0.2409 % / 1.0520 % ||T1||/||T2|| : 8.7377 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 | | 0.969967 | | 7 1 | 2 3 | 34 | | 0.199732 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030928 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026458 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7285 % Double Excitation Contribution (+/-): 0.2385 % / 1.0330 % ||T1||/||T2|| : 8.8118 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 | | 0.946304 | | 5 3 | 3 1 | 59 | | -0.271969 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.023997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4218 % Double Excitation Contribution (+/-): 0.2861 % / 2.2920 % ||T1||/||T2|| : 6.1471 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 | | -0.445102 | | 7 1 | 2 3 | 34 | | 0.832240 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.052060 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.043254 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | -0.036248 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.064626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032113 ******************************************************************************* -------------------------- 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 0.2922217301 7.9517577733 2 0.3108719702 8.4592566201 3 0.7866770934 21.4065726364 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.136843913150344 @@ 8 2 -109.118193673129838 @@ 8 3 -108.642388549934978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3164 % Double Excitation Contribution : 2.6836 % ||T1||/||T2|| : 6.0219 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 | | -0.682356 | | 7 2 | 1 1 | 25 | | 0.682356 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | -0.006649 | | 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | 0.006649 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008670 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008670 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011690 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008198 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009149 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008121 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010278 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006601 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006601 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007496 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021718 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014549 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013417 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011016 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008163 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014644 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021072 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014324 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011016 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009915 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011674 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008404 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010278 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007496 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014644 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021072 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014324 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011016 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009915 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021718 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014549 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013417 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011016 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008163 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011674 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008404 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009149 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008121 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011690 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008198 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008606 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019000 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008479 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009791 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019000 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008479 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009791 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008348 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007311 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008528 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007057 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008471 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012978 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007931 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012978 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007931 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006691 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006691 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010168 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010168 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019955 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019955 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013581 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013581 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008483 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008606 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019000 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008479 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009791 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019000 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008479 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009791 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012978 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007931 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008348 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007311 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008528 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007057 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008471 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012978 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007931 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019955 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006691 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010168 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006691 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010168 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013581 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019955 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013581 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008483 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010278 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007697 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011860 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011016 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007405 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011368 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008749 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013909 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007496 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008826 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007880 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011674 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008404 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008941 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007255 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018383 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.007125 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011016 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009156 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007752 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010278 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018383 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.007125 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011016 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009156 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007496 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007880 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011674 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007697 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011860 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011016 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007405 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008404 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008941 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013909 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008826 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007752 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011368 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008749 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.006553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2163 % Double Excitation Contribution : 3.7837 % ||T1||/||T2|| : 5.0427 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 | | 0.680662 | | 7 2 | 1 1 | 25 | | 0.680662 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052750 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.044519 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052750 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.044519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3501 % Double Excitation Contribution : 7.6499 % ||T1||/||T2|| : 3.4745 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 | | 0.663583 | | 7 2 | 2 1 | 26 | | 0.663656 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.057036 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.069745 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.069750 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.057031 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.077870 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.063782 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.063776 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.077864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192198 Printed all double excitations greater than 0.055317 ******************************************************************************* -------------------------- 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 0.2503975039 6.8136626841 2 0.2851529639 7.7594068592 3 0.7817231908 21.2717700896 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.178668139380903 @@ 8 2 -109.143912679393026 @@ 8 3 -108.647342452529628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1002 % / 0.5529 % ||T1||/||T2|| : 12.3331 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 | | 0.685610 | | 7 2 | 1 1 | 25 | | 0.685610 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003522 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003576 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003522 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003576 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004459 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004459 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005404 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004127 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003446 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003446 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006183 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006646 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005000 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003247 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010260 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008184 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007130 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004384 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.003549 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010260 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003644 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008184 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003677 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007130 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004384 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006183 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006646 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005000 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003247 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005404 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004127 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004325 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009621 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004322 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005003 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003992 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003420 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004454 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003592 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004158 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003424 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004346 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006344 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003928 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003958 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003847 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003528 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008775 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003561 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003255 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005028 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003288 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003322 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005044 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003325 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003367 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.010620 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003507 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004090 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009677 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006682 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003956 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004325 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003992 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003420 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009621 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004322 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005003 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006344 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003928 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004454 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003592 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004158 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003424 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004346 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003958 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003847 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003528 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009677 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.003255 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003288 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005028 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003322 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005044 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003325 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006682 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008775 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003561 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003367 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.010620 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003507 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004090 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003956 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004459 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005124 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005072 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005660 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003331 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003234 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006455 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003610 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004133 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003905 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005762 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004165 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004472 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003508 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003585 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006365 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003850 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004459 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005124 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003585 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006365 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003610 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003905 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005762 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.003549 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003644 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005072 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003677 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005660 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003331 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004165 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004472 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006455 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004133 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003850 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003234 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9659 % Double Excitation Contribution (+/-): 0.1221 % / 0.9121 % ||T1||/||T2|| : 9.7826 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 | | -0.687730 | | 7 2 | 1 1 | 25 | | 0.687730 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.026450 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.022390 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.026450 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.022390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9903 % Double Excitation Contribution (+/-): 0.2269 % / 1.7829 % ||T1||/||T2|| : 6.9827 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 | | 0.677595 | | 7 2 | 2 1 | 26 | | 0.677577 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.032243 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.032242 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.028573 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.028573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028353 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 : -109.4290656432889079 Iter. 1: Coupled cluster CC3 energy : -109.4606946189741876 Iter. 2: Coupled cluster CC3 energy : -109.4563580162321728 Iter. 3: Coupled cluster CC3 energy : -109.4573993326006445 Iter. 4: Coupled cluster CC3 energy : -109.4575257064530831 Iter. 5: Coupled cluster CC3 energy : -109.4575588382385973 Iter. 6: Coupled cluster CC3 energy : -109.4575761953854993 Iter. 7: Coupled cluster CC3 energy : -109.4575825442917107 Iter. 8: Coupled cluster CC3 energy : -109.4575831818470419 Iter. 9: Coupled cluster CC3 energy : -109.4575834459541568 Iter. 10: Coupled cluster CC3 energy : -109.4575834860389421 Iter. 11: Coupled cluster CC3 energy : -109.4575835460671698 Iter. 12: Coupled cluster CC3 energy : -109.4575835487771513 CC3 energy converged to within 0.10D-07 is -109.457583548777 Final 2-norm of the CC vector function: 1.26870375D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361394768 Total RSTAR energy: -109.4290656433 Total CC3 energy: -109.4575835488 +--------------------------------------------+ ! 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= 0.647105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5062863781 13.7767531534 2 0.5675834183 15.4447304662 3 0.6051905649 16.4680729821 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.951297170726036 @@ 1 2 -108.890000130491970 @@ 1 3 -108.852392983862586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6184 % Double Excitation Contribution : 96.3816 % ||T1||/||T2|| : 0.1938 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 | | -0.109363 | | 2 2 | 1 1 | 82 | | 0.098282 | | 3 3 | 1 1 | 97 | | 0.098282 | | 5 5 | 1 2 | 140 | | -0.039461 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.349002 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.349002 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.736235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9047 Printed all single excitations greater than 0.038044 Printed all double excitations greater than 0.196348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8431 % Double Excitation Contribution : 10.1569 % ||T1||/||T2|| : 2.9741 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 | | 0.931541 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106757 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106757 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.064604 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.064604 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.083768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189571 Printed all double excitations greater than 0.063740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7581 % Double Excitation Contribution : 94.2419 % ||T1||/||T2|| : 0.2472 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 | | 0.082144 | | 2 2 | 1 1 | 82 | | 0.154891 | | 3 3 | 1 1 | 97 | | -0.154891 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.584013 | | 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | -0.217661 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.584013 | | 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | 0.217661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.047992 Printed all double excitations greater than 0.194156 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= 0.605191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507487 13.809435 2 0.567765 15.449671 3 0.606948 16.515904 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= 0.606948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507441 13.808165 2 0.567761 15.449573 3 0.606882 16.514096 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.850701678495369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6672 % Double Excitation Contribution : 96.3328 % ||T1||/||T2|| : 0.1951 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 | | -0.110314 | | 2 2 | 1 1 | 82 | | 0.098851 | | 3 3 | 1 1 | 97 | | 0.098851 | | 5 5 | 1 2 | 140 | | -0.039716 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348943 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348943 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.735860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.038300 Printed all double excitations greater than 0.196299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9238 % Double Excitation Contribution : 10.0762 % ||T1||/||T2|| : 2.9874 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 | | 0.932021 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106444 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106444 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.084206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.189656 Printed all double excitations greater than 0.063486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6109 % Double Excitation Contribution : 93.3891 % ||T1||/||T2|| : 0.2661 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 | | 0.082512 | | 2 2 | 1 1 | 82 | | 0.167710 | | 3 3 | 1 1 | 97 | | -0.167710 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.580374 | | 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | -0.216749 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.580374 | | 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | 0.216749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.051423 Printed all double excitations greater than 0.193276 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= 0.567761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508532 13.837857 2 0.567924 15.453998 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= 0.567924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508528 13.837742 2 0.567924 15.453989 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.889659868628442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7131 % Double Excitation Contribution : 96.2869 % ||T1||/||T2|| : 0.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.111255 | | 2 2 | 1 1 | 82 | | 0.099359 | | 3 3 | 1 1 | 97 | | 0.099359 | | 5 5 | 1 2 | 140 | | -0.039959 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348903 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348903 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.735512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9045 Printed all single excitations greater than 0.038539 Printed all double excitations greater than 0.196252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9888 % Double Excitation Contribution : 10.0112 % ||T1||/||T2|| : 2.9981 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 | | 0.932406 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106165 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106165 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.084714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510134 13.881456 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510094 13.880365 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.947489521915742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7818 % Double Excitation Contribution : 96.2182 % ||T1||/||T2|| : 0.1983 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 | | -0.112479 | | 2 2 | 1 1 | 82 | | 0.100180 | | 3 3 | 1 1 | 97 | | 0.100180 | | 5 5 | 1 2 | 140 | | -0.040376 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348860 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348860 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.734984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9044 Printed all single excitations greater than 0.038894 Printed all double excitations greater than 0.196182 -------------------------- 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= 0.668293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5347591466 14.5515365982 2 0.6223849394 16.9359557131 3 0.6596430971 17.9498017578 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.922824402165958 @@ 1 2 -108.835198609355373 @@ 1 3 -108.797940451633821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution (+/-): 0.4752 % / 1.6298 % ||T1||/||T2|| : 6.8196 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 | | 0.957729 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.052058 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.052058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7932 % Double Excitation Contribution (+/-): 2.1989 % / 1.0078 % ||T1||/||T2|| : 5.4940 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 | | 0.674103 | | 3 3 | 1 1 | 97 | | 0.674103 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.124509 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.036306 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.036306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3842 % Double Excitation Contribution (+/-): 0.5363 % / 2.0795 % ||T1||/||T2|| : 6.1016 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 | | 0.874477 | | 5 5 | 1 2 | 140 | | 0.421558 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.041921 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.042245 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.042245 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.045638 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.045638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032347 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= 0.659643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534789 14.552348 2 0.622436 16.937359 3 0.659680 17.950798 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.797903823553142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8966 % Double Excitation Contribution (+/-): 0.4748 % / 1.6286 % ||T1||/||T2|| : 6.8222 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 | | 0.957750 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.052035 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.052035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7936 % Double Excitation Contribution (+/-): 2.1986 % / 1.0078 % ||T1||/||T2|| : 5.4944 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 | | 0.674076 | | 3 3 | 1 1 | 97 | | 0.674076 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.124495 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.036304 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.036304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3861 % Double Excitation Contribution (+/-): 0.5358 % / 2.0781 % ||T1||/||T2|| : 6.1038 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 | | 0.874487 | | 5 5 | 1 2 | 140 | | 0.421550 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.041909 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.042230 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.042230 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.045616 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.045616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032335 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= 0.622436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534925 14.556061 2 0.622803 16.947322 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= 0.622803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534925 14.556060 2 0.622801 16.947267 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.834782915599646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9050 % Double Excitation Contribution (+/-): 0.4728 % / 1.6221 % ||T1||/||T2|| : 6.8362 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 | | 0.957843 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051903 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8712 % Double Excitation Contribution (+/-): 2.1281 % / 1.0008 % ||T1||/||T2|| : 5.5643 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 | | 0.674280 | | 3 3 | 1 1 | 97 | | 0.674280 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.121981 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.035889 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.035889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035377 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535234 14.564465 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535234 14.564464 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.922349333432649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9243 % Double Excitation Contribution (+/-): 0.4688 % / 1.6069 % ||T1||/||T2|| : 6.8685 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 | | 0.958047 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051607 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028815 ******************************************************************************* -------------------------- 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= 0.638643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4491095486 12.2208924789 2 0.5711302977 15.5412459654 3 0.5995109364 16.3135224298 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.008474000191967 @@ 2 2 -108.886453251049858 @@ 2 3 -108.858072612329096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3259 % Double Excitation Contribution : 38.6741 % ||T1||/||T2|| : 1.2592 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 | | 0.762645 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.450858 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.205369 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.266064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.156622 Printed all double excitations greater than 0.124377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4402 % Double Excitation Contribution : 5.5598 % ||T1||/||T2|| : 4.1214 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 | | 0.961028 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077770 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056963 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052601 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.049132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194361 Printed all double excitations greater than 0.047159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4736 % Double Excitation Contribution : 66.5264 % ||T1||/||T2|| : 0.7093 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 | | -0.238297 | | 6 5 | 1 2 | 97 | | 0.508231 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.359517 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.266351 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.609200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.115713 Printed all double excitations greater than 0.163127 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= 0.599511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449617 12.234713 2 0.571546 15.552563 3 0.600769 16.347747 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= 0.600769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449600 12.234237 2 0.571534 15.552243 3 0.600738 16.346903 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.856845885466967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6963 % Double Excitation Contribution : 38.3037 % ||T1||/||T2|| : 1.2691 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 | | 0.764997 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.448518 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.204438 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.264204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.157094 Printed all double excitations greater than 0.123780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4646 % Double Excitation Contribution : 5.5354 % ||T1||/||T2|| : 4.1311 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 | | 0.961158 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077583 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056793 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052376 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.048673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194386 Printed all double excitations greater than 0.047055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6279 % Double Excitation Contribution : 66.3721 % ||T1||/||T2|| : 0.7118 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 | | -0.248669 | | 6 5 | 1 2 | 97 | | 0.504880 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.363149 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.262707 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.607158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.115979 Printed all double excitations greater than 0.162938 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= 0.571534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449968 12.244249 2 0.571833 15.560379 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= 0.571833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449964 12.244146 2 0.571831 15.560305 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.885752851858271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9693 % Double Excitation Contribution : 38.0307 % ||T1||/||T2|| : 1.2765 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 | | 0.766726 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.446788 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.203777 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.262780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.157441 Printed all double excitations greater than 0.123338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4772 % Double Excitation Contribution : 5.5228 % ||T1||/||T2|| : 4.1360 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 | | 0.961223 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077438 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056660 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052234 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.048573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047001 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451401 12.283252 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451385 12.282815 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.006198389828270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.0262 % Double Excitation Contribution : 36.9738 % ||T1||/||T2|| : 1.3056 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 | | 0.773389 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.440026 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.201166 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.257300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.158778 Printed all double excitations greater than 0.121612 ******************************************************************************* -------------------------- 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= 0.617628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3898721704 10.6089614221 2 0.5154751261 14.0267917075 3 0.5540219115 15.0757030958 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.067711378356321 @@ 2 2 -108.942108422657938 @@ 2 3 -108.903561637230496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6420 % Double Excitation Contribution (+/-): 0.2747 % / 4.0834 % ||T1||/||T2|| : 4.6847 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 | | 0.951624 | | 6 5 | 2 2 | 98 | | 0.197680 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048508 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.128129 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.086028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0317 % Double Excitation Contribution (+/-): 18.9444 % / 73.0239 % ||T1||/||T2|| : 0.2955 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 | | -0.091494 | | 2 1 | 1 3 | 31 | | 0.238526 | | 6 5 | 1 2 | 97 | | 0.073399 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.563813 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.410956 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.558267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.056681 Printed all double excitations greater than 0.191800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9567 % Double Excitation Contribution (+/-): 0.4678 % / 1.5755 % ||T1||/||T2|| : 6.9239 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 | | 0.962823 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.036557 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.050741 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.038660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028589 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= 0.554022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390148 10.616479 2 0.517829 14.090831 3 0.554670 15.093352 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= 0.554670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390150 10.616509 2 0.517807 14.090240 3 0.554666 15.093224 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.902917742509302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7139 % Double Excitation Contribution (+/-): 0.2740 % / 4.0122 % ||T1||/||T2|| : 4.7256 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 | | 0.952007 | | 6 5 | 2 2 | 98 | | 0.197633 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048352 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.126708 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.084728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3489 % Double Excitation Contribution (+/-): 18.6588 % / 72.9923 % ||T1||/||T2|| : 0.3018 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 | | -0.096194 | | 2 1 | 1 3 | 31 | | 0.243393 | | 6 5 | 1 2 | 97 | | 0.072555 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.562782 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.407715 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.559549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.057789 Printed all double excitations greater than 0.191469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0800 % Double Excitation Contribution (+/-): 0.4306 % / 1.4895 % ||T1||/||T2|| : 7.1472 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 | | 0.963102 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.028446 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.031815 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.046144 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027713 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= 0.517807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390302 10.620657 2 0.519119 14.125946 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= 0.519119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390304 10.620713 2 0.519076 14.124789 Converged root to diff. 0.000043 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.938507103492356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7520 % Double Excitation Contribution (+/-): 0.2734 % / 3.9746 % ||T1||/||T2|| : 4.7477 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 | | 0.952210 | | 6 5 | 2 2 | 98 | | 0.197603 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048266 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.125950 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.084044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5304 % Double Excitation Contribution (+/-): 18.4950 % / 72.9746 % ||T1||/||T2|| : 0.3054 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 | | -0.098546 | | 2 1 | 1 3 | 31 | | 0.246207 | | 6 5 | 1 2 | 97 | | 0.072135 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.562184 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.405847 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.560256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.058414 Printed all double excitations greater than 0.191279 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390815 10.634628 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390816 10.634648 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.066767418450695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8751 % Double Excitation Contribution (+/-): 0.2724 % / 3.8525 % ||T1||/||T2|| : 4.8211 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 | | 0.952869 | | 6 5 | 2 2 | 98 | | 0.197519 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047939 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.123456 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.081803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 ******************************************************************************* -------------------------- 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= 0.638643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4491095486 12.2208924789 2 0.5711302977 15.5412459654 3 0.5995109364 16.3135224298 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.008474000191967 @@ 3 2 -108.886453251049872 @@ 3 3 -108.858072612329096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3259 % Double Excitation Contribution : 38.6741 % ||T1||/||T2|| : 1.2592 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 | | 0.762645 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.205369 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.450858 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.266064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.156622 Printed all double excitations greater than 0.124377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4402 % Double Excitation Contribution : 5.5598 % ||T1||/||T2|| : 4.1214 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 | | 0.961028 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056963 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077770 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052601 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.049132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194361 Printed all double excitations greater than 0.047159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4736 % Double Excitation Contribution : 66.5264 % ||T1||/||T2|| : 0.7093 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 | | -0.238297 | | 7 5 | 1 2 | 97 | | 0.508231 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.359517 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.609200 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.266351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.115713 Printed all double excitations greater than 0.163127 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= 0.599511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449617 12.234713 2 0.571546 15.552563 3 0.600769 16.347747 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= 0.600769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449600 12.234237 2 0.571534 15.552243 3 0.600738 16.346903 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.856845885466967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6963 % Double Excitation Contribution : 38.3037 % ||T1||/||T2|| : 1.2691 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 | | 0.764997 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.204438 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.448518 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.264204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.157094 Printed all double excitations greater than 0.123780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4646 % Double Excitation Contribution : 5.5354 % ||T1||/||T2|| : 4.1311 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 | | 0.961158 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056793 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077583 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052376 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.048673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194386 Printed all double excitations greater than 0.047055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6279 % Double Excitation Contribution : 66.3721 % ||T1||/||T2|| : 0.7118 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 | | -0.248669 | | 7 5 | 1 2 | 97 | | 0.504880 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.363149 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.607158 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.262707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.115979 Printed all double excitations greater than 0.162938 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= 0.571534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449968 12.244249 2 0.571833 15.560379 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= 0.571833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449964 12.244146 2 0.571831 15.560305 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.885752851858285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9693 % Double Excitation Contribution : 38.0307 % ||T1||/||T2|| : 1.2765 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 | | 0.766726 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203777 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.446788 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.262780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.157441 Printed all double excitations greater than 0.123338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4772 % Double Excitation Contribution : 5.5228 % ||T1||/||T2|| : 4.1360 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 | | 0.961223 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056660 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077438 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052234 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.048573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047001 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451401 12.283252 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451385 12.282815 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.006198389828285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.0262 % Double Excitation Contribution : 36.9738 % ||T1||/||T2|| : 1.3056 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 | | 0.773389 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.201166 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.440026 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.257300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.158778 Printed all double excitations greater than 0.121612 ******************************************************************************* -------------------------- 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= 0.617628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3898721704 10.6089614221 2 0.5154751261 14.0267917075 3 0.5540219115 15.0757030958 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.067711378356336 @@ 3 2 -108.942108422657952 @@ 3 3 -108.903561637230496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6420 % Double Excitation Contribution (+/-): 0.2747 % / 4.0834 % ||T1||/||T2|| : 4.6847 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 | | 0.951624 | | 7 5 | 2 2 | 98 | | 0.197680 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.128129 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048508 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.086028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0317 % Double Excitation Contribution (+/-): 18.9444 % / 73.0239 % ||T1||/||T2|| : 0.2955 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 | | -0.091494 | | 3 1 | 1 3 | 31 | | 0.238526 | | 7 5 | 1 2 | 97 | | 0.073399 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.563813 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.410956 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.558267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.056681 Printed all double excitations greater than 0.191800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9567 % Double Excitation Contribution (+/-): 0.4678 % / 1.5755 % ||T1||/||T2|| : 6.9239 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 | | 0.962823 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.050741 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.036557 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.038660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028589 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= 0.554022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390148 10.616479 2 0.517829 14.090831 3 0.554670 15.093352 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= 0.554670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390150 10.616509 2 0.517807 14.090240 3 0.554666 15.093224 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.902917742509302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7139 % Double Excitation Contribution (+/-): 0.2740 % / 4.0122 % ||T1||/||T2|| : 4.7256 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 | | 0.952007 | | 7 5 | 2 2 | 98 | | 0.197633 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.126708 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048352 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.084728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3489 % Double Excitation Contribution (+/-): 18.6588 % / 72.9923 % ||T1||/||T2|| : 0.3018 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 | | -0.096194 | | 3 1 | 1 3 | 31 | | 0.243393 | | 7 5 | 1 2 | 97 | | 0.072555 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.562782 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.407715 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.559549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.057789 Printed all double excitations greater than 0.191469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0800 % Double Excitation Contribution (+/-): 0.4306 % / 1.4895 % ||T1||/||T2|| : 7.1472 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 | | 0.963102 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.028446 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046144 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.031815 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.037446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027713 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= 0.517807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390302 10.620657 2 0.519119 14.125946 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= 0.519119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390304 10.620713 2 0.519076 14.124789 Converged root to diff. 0.000043 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.938507103492356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7520 % Double Excitation Contribution (+/-): 0.2734 % / 3.9746 % ||T1||/||T2|| : 4.7477 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 | | 0.952210 | | 7 5 | 2 2 | 98 | | 0.197603 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.125950 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048266 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.084044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5304 % Double Excitation Contribution (+/-): 18.4950 % / 72.9746 % ||T1||/||T2|| : 0.3054 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 | | -0.098546 | | 3 1 | 1 3 | 31 | | 0.246207 | | 7 5 | 1 2 | 97 | | 0.072135 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.562184 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.405847 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.560256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.058414 Printed all double excitations greater than 0.191279 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390815 10.634628 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390816 10.634648 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.066767418450695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8751 % Double Excitation Contribution (+/-): 0.2724 % / 3.8525 % ||T1||/||T2|| : 4.8211 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 | | 0.952869 | | 7 5 | 2 2 | 98 | | 0.197519 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.123456 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047939 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.081803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 ******************************************************************************* -------------------------- 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= 0.734641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6012778041 16.3616013449 2 0.6227087774 16.9447677933 3 0.6335039990 17.2385207165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.856305744655273 @@ 4 2 -108.834874771357235 @@ 4 3 -108.824079549734478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4029 % Double Excitation Contribution : 97.5971 % ||T1||/||T2|| : 0.1569 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 | | 0.097498 | | 3 2 | 1 1 | 25 | | 0.097498 | | 4 1 | 1 3 | 17 | | 0.060281 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.200039 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.876254 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.209761 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.209771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.031003 Printed all double excitations greater than 0.197582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9753 % Double Excitation Contribution : 38.0247 % ||T1||/||T2|| : 1.2767 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 | | 0.551279 | | 3 2 | 1 1 | 25 | | 0.551279 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.180815 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.340808 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.340814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.157449 Printed all double excitations greater than 0.123328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2612 % Double Excitation Contribution : 26.7388 % ||T1||/||T2|| : 1.6553 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 | | 0.600405 | | 3 2 | 1 1 | 25 | | -0.600405 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.221104 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.221105 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.221104 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.221105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.171186 Printed all double excitations greater than 0.103419 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= 0.633504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605769 16.483807 2 0.624135 16.983573 3 0.634838 17.274814 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= 0.634838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605712 16.482270 2 0.624117 16.983097 3 0.634822 17.274377 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.822761850177116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3362 % Double Excitation Contribution : 96.6638 % ||T1||/||T2|| : 0.1858 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 | | 0.118274 | | 3 2 | 1 1 | 25 | | 0.118274 | | 4 1 | 1 3 | 17 | | 0.061382 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202435 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.869762 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210408 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.036531 Printed all double excitations greater than 0.196635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2660 % Double Excitation Contribution : 37.7340 % ||T1||/||T2|| : 1.2846 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 | | 0.552661 | | 3 2 | 1 1 | 25 | | 0.552661 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.212637 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.330761 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.330797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.157818 Printed all double excitations greater than 0.122856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5714 % Double Excitation Contribution : 25.4286 % ||T1||/||T2|| : 1.7125 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 | | 0.605831 | | 3 2 | 1 1 | 25 | | -0.605831 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.214196 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.214198 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.214196 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.214198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.172709 Printed all double excitations greater than 0.100854 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= 0.624117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606165 16.494575 2 0.624266 16.987138 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= 0.624266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606158 16.494406 2 0.624264 16.987085 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.833319625166666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4577 % Double Excitation Contribution : 96.5423 % ||T1||/||T2|| : 0.1893 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 | | 0.120732 | | 3 2 | 1 1 | 25 | | 0.120732 | | 4 1 | 1 3 | 17 | | 0.061465 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202432 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.868821 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210806 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.037190 Printed all double excitations greater than 0.196512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2394 % Double Excitation Contribution : 37.7606 % ||T1||/||T2|| : 1.2838 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 | | 0.552551 | | 3 2 | 1 1 | 25 | | 0.552551 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.216260 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.330092 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.330159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.157784 Printed all double excitations greater than 0.122899 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606908 16.514805 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606877 16.513961 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.850706640707983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6706 % Double Excitation Contribution : 96.3294 % ||T1||/||T2|| : 0.1952 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 | | 0.124917 | | 3 2 | 1 1 | 25 | | 0.124917 | | 4 1 | 1 3 | 17 | | 0.061643 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202799 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.867503 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210596 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.038317 Printed all double excitations greater than 0.196295 ******************************************************************************* -------------------------- 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= 0.649478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5098009337 13.8723890780 2 0.5590707573 15.2130891771 3 0.5867601355 15.9665554859 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.947782615059680 @@ 4 2 -108.898512791488500 @@ 4 3 -108.870823413286899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3180 % Double Excitation Contribution (+/-): 0.0852 % / 98.5968 % ||T1||/||T2|| : 0.1156 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 | | -0.077280 | | 3 2 | 1 1 | 25 | | -0.077280 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479695 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458178 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479695 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.022961 Printed all double excitations greater than 0.198678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6742 % Double Excitation Contribution (+/-): 0.2742 % / 94.0517 % ||T1||/||T2|| : 0.2453 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 | | -0.164384 | | 3 2 | 1 1 | 25 | | 0.164384 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.316186 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.441006 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424657 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.441006 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.047641 Printed all double excitations greater than 0.194243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1681 % Double Excitation Contribution (+/-): 0.6462 % / 94.1857 % ||T1||/||T2|| : 0.2334 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 | | -0.156758 | | 3 2 | 1 1 | 25 | | 0.156758 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.260219 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.803069 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.236165 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.236165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.045467 Printed all double excitations greater than 0.194763 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= 0.586760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511539 13.919672 2 0.561311 15.274046 3 0.589125 16.030900 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= 0.589125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511475 13.917934 2 0.561231 15.271876 3 0.589040 16.028586 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.868543824636404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3431 % Double Excitation Contribution (+/-): 0.0852 % / 98.5717 % ||T1||/||T2|| : 0.1167 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 | | -0.078061 | | 3 2 | 1 1 | 25 | | -0.078061 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479597 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458019 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479597 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.023179 Printed all double excitations greater than 0.198652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0102 % Double Excitation Contribution (+/-): 0.2705 % / 93.7193 % ||T1||/||T2|| : 0.2529 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 | | -0.169236 | | 3 2 | 1 1 | 25 | | 0.169236 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.301136 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.444188 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424791 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.444188 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.049031 Printed all double excitations greater than 0.193897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3001 % Double Excitation Contribution (+/-): 0.6518 % / 94.0481 % ||T1||/||T2|| : 0.2366 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 | | -0.158873 | | 3 2 | 1 1 | 25 | | 0.158873 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.261218 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.808825 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.228271 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.228271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.046044 Printed all double excitations greater than 0.194628 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= 0.561231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512226 13.938380 2 0.562187 15.297883 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= 0.562187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512201 13.937689 2 0.562156 15.297054 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.895427157782891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3531 % Double Excitation Contribution (+/-): 0.0852 % / 98.5617 % ||T1||/||T2|| : 0.1171 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 | | -0.078368 | | 3 2 | 1 1 | 25 | | -0.078368 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479569 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.457944 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479569 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.457944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.023265 Printed all double excitations greater than 0.198642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1575 % Double Excitation Contribution (+/-): 0.2689 % / 93.5736 % ||T1||/||T2|| : 0.2562 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 | | -0.171318 | | 3 2 | 1 1 | 25 | | 0.171318 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.294515 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.445524 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424826 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.445524 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.049629 Printed all double excitations greater than 0.193745 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513519 13.973566 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513485 13.972640 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.944098448774056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3750 % Double Excitation Contribution (+/-): 0.0852 % / 98.5398 % ||T1||/||T2|| : 0.1181 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 | | -0.079039 | | 3 2 | 1 1 | 25 | | -0.079039 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479509 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.457805 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479509 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.457805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.023452 Printed all double excitations greater than 0.198620 ******************************************************************************* -------------------------- 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= 0.589176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020211264 8.2184129095 2 0.4660009155 12.6805299546 3 0.5803899550 15.7932140582 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.155562422396940 @@ 5 2 -108.991582633251298 @@ 5 3 -108.877193593737914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7985 % Double Excitation Contribution : 4.2015 % ||T1||/||T2|| : 4.7751 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 | | -0.680895 | | 7 3 | 1 1 | 101 | | 0.680895 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065650 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050370 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065650 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0432 % Double Excitation Contribution : 3.9568 % ||T1||/||T2|| : 4.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 3 | 59 | | 0.215515 | | 6 2 | 1 1 | 85 | | 0.647936 | | 7 3 | 1 1 | 101 | | 0.647936 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047543 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052248 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047543 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3617 % Double Excitation Contribution : 7.6383 % ||T1||/||T2|| : 3.4773 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 | | 0.940027 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.077799 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.057355 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.097812 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.097812 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057096 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192210 Printed all double excitations greater than 0.055275 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= 0.580390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302115 8.220968 2 0.466245 12.687165 3 0.580424 15.794146 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.877159355795953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7999 % Double Excitation Contribution : 4.2001 % ||T1||/||T2|| : 4.7758 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 | | -0.680896 | | 7 3 | 1 1 | 101 | | 0.680896 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065608 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050350 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065608 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0436 % Double Excitation Contribution : 3.9564 % ||T1||/||T2|| : 4.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 3 | 59 | | 0.215665 | | 6 2 | 1 1 | 85 | | 0.647870 | | 7 3 | 1 1 | 101 | | 0.647870 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047511 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052236 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047511 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3679 % Double Excitation Contribution : 7.6321 % ||T1||/||T2|| : 3.4789 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 | | 0.940065 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.077747 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.057322 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.097764 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.097764 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057079 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.055253 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= 0.466245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303266 8.252293 2 0.469165 12.766632 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= 0.469165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303240 8.251567 2 0.469100 12.764870 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.988483196546795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8190 % Double Excitation Contribution : 4.1810 % ||T1||/||T2|| : 4.7872 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 | | -0.680897 | | 7 3 | 1 1 | 101 | | 0.680897 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.064926 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050140 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.064926 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0431 % Double Excitation Contribution : 3.9569 % ||T1||/||T2|| : 4.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 3 | 59 | | 0.217573 | | 6 2 | 1 1 | 85 | | 0.646924 | | 7 3 | 1 1 | 101 | | 0.646924 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047053 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052090 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047053 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039784 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304720 8.291863 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304709 8.291542 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.152874966102630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8433 % Double Excitation Contribution : 4.1567 % ||T1||/||T2|| : 4.8019 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 | | -0.680904 | | 7 3 | 1 1 | 101 | | 0.680904 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.064086 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.049870 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.064086 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040776 ******************************************************************************* -------------------------- 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= 0.566391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030679627 5.5257603525 2 0.2474438039 6.7332884182 3 0.5578799675 15.1806861380 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.254515586123361 @@ 5 2 -109.210139744880209 @@ 5 3 -108.899703581301679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3292 % Double Excitation Contribution (+/-): 0.1706 % / 0.5002 % ||T1||/||T2|| : 12.1691 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 | | 0.683229 | | 7 3 | 1 1 | 101 | | 0.683229 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003502 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003500 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004608 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004608 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003502 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003500 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005453 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008182 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004917 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004069 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004338 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003384 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004038 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010853 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003312 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005253 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003384 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004069 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004338 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004038 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003312 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005253 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003925 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008182 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009323 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004537 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004917 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004828 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010853 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005453 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006900 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005602 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003413 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004337 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010206 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003573 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004206 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005145 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010206 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004206 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005145 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007231 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004037 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005262 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003884 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004198 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003405 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004701 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004122 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004615 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007231 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003726 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004037 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009713 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003981 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003352 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005243 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003457 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003842 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003742 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011649 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003928 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010564 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006965 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006750 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003856 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003424 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010564 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006965 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004197 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004337 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010206 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004206 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005145 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010206 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003573 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004206 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005145 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005262 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003884 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004198 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003405 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004701 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007231 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004037 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004122 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004615 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007231 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003726 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004037 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010564 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006965 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003352 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005243 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003457 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006750 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003856 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003424 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009713 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003981 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003842 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003742 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011649 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003928 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010564 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006965 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004197 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003384 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003384 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009323 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004537 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004828 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006900 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005602 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003925 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.003276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2848 % Double Excitation Contribution (+/-): 0.1163 % / 0.5989 % ||T1||/||T2|| : 11.7822 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 | | 0.687195 | | 7 3 | 1 1 | 101 | | -0.687195 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003432 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004602 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003454 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004602 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003454 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003432 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003468 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005111 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005783 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012438 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006496 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006449 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004853 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009523 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007142 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004115 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005093 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004215 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003823 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004148 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010541 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005035 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004853 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004115 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005035 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005093 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003823 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004148 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005564 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005783 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004312 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012438 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004727 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006496 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006449 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010541 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005111 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009523 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007142 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004215 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004418 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010344 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003603 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004449 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005177 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004157 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004780 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003998 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004274 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003510 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004546 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004550 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004459 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006979 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003719 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009964 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003972 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005144 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003500 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004013 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005280 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004286 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011991 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003935 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010428 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006894 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003421 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004193 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004418 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004157 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010344 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003603 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004449 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005177 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004780 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003998 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004274 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003510 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004546 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004550 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004459 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006979 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003719 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003421 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003500 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005144 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005280 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009964 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003972 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004013 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004286 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011991 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003935 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010428 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006894 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004193 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004840 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005547 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004050 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005755 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004459 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006252 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004320 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004840 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005547 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004050 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005564 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004312 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004727 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005755 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004459 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006252 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5690 % Double Excitation Contribution (+/-): 0.4394 % / 1.9916 % ||T1||/||T2|| : 6.3352 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 | | 0.947974 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048581 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048581 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033104 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.031232 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033104 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.031232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 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 Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203101 5.526670 2 0.247502 6.734881 3 0.557909 15.181480 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.899674396190520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3293 % Double Excitation Contribution (+/-): 0.1706 % / 0.5002 % ||T1||/||T2|| : 12.1692 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 | | 0.683229 | | 7 3 | 1 1 | 101 | | 0.683229 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003502 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003500 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004608 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004608 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003502 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003500 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005453 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008182 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004917 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004069 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004338 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003384 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004037 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010853 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003312 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005253 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003384 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004069 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004338 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004037 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003312 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005253 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003925 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008182 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009323 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004537 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004917 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004828 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010853 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005453 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006900 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005602 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003413 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004337 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010206 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003573 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004206 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005145 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010206 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004206 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005145 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007231 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004036 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005262 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003884 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004198 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003405 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004701 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004121 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004615 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007231 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003726 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004036 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009712 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003980 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003352 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005243 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003457 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003842 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003742 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011649 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003928 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010564 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006965 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006749 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003856 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003424 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010564 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006965 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004197 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004337 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010206 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004206 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005145 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010206 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003573 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004206 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005145 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005262 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003884 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004198 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003405 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004701 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007231 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004036 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004121 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004615 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007231 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003726 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004036 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010564 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006965 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003352 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005243 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003457 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006749 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003856 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003424 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009712 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003980 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003842 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003742 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011649 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003928 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010564 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006965 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004197 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003384 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003384 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009323 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004537 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004828 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006900 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005602 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003925 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.003276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2848 % Double Excitation Contribution (+/-): 0.1163 % / 0.5989 % ||T1||/||T2|| : 11.7822 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 | | 0.687195 | | 7 3 | 1 1 | 101 | | -0.687195 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003432 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004602 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003454 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004602 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003454 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003432 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003468 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005111 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005783 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012438 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006496 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006449 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004853 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009523 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007142 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004115 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005093 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004215 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003823 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004148 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010541 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005035 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004853 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004115 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005035 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005093 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003823 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004148 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005564 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005783 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004312 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012438 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004727 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006496 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006449 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010541 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005111 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009523 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007142 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004215 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004418 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010344 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003603 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004449 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005177 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004157 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004780 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003998 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004274 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003510 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004546 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004550 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004459 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006979 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003719 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009964 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003972 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005144 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003500 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004013 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005280 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004286 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011991 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003935 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010428 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006894 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003421 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004193 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004418 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004157 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010344 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003603 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004449 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005177 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004780 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003998 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004274 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003510 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004546 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004550 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004459 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006979 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003719 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003421 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003500 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005144 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005280 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009964 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003972 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004013 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004286 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011991 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003935 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010428 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006894 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004193 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004840 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005547 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004050 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005755 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004459 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006252 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004320 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004840 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005547 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004050 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005564 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004312 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004727 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005755 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004459 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006252 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5708 % Double Excitation Contribution (+/-): 0.4390 % / 1.9902 % ||T1||/||T2|| : 6.3376 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 | | 0.947995 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048557 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048557 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033096 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.031223 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033096 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.031223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.197556 Printed all double excitations greater than 0.031172 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= 0.247502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204359 5.560889 2 0.249527 6.789969 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= 0.249527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204353 5.560722 2 0.249516 6.789683 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.208067279162378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3355 % Double Excitation Contribution (+/-): 0.1696 % / 0.4949 % ||T1||/||T2|| : 12.2267 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 | | 0.683047 | | 7 3 | 1 1 | 101 | | 0.683047 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003512 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003512 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004597 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004597 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003512 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003512 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005396 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008041 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004855 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003984 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004310 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003376 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003914 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010714 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003261 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005186 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003376 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003984 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004310 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003914 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003261 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005186 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003901 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008041 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009341 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004587 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004855 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004859 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010714 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005396 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006819 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005561 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003395 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004333 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010154 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003560 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004199 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005136 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010154 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004199 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005136 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007176 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004036 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005218 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003846 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004187 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003401 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004688 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004079 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004547 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007176 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003714 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004036 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009591 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003348 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005239 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003462 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003782 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003636 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011539 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003898 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010514 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006956 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006721 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003852 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003417 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010514 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006956 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004185 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004333 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010154 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004199 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005136 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010154 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003560 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004199 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005136 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005218 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003846 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004187 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003401 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004688 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007176 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004036 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004079 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004547 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007176 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003714 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004036 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010514 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006956 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003348 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005239 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003462 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006721 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003852 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003417 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009591 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003782 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003636 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011539 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003898 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010514 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006956 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004185 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003376 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003376 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009341 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004587 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004859 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006819 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005561 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003901 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2895 % Double Excitation Contribution (+/-): 0.1149 % / 0.5957 % ||T1||/||T2|| : 11.8212 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 | | 0.687036 | | 7 3 | 1 1 | 101 | | -0.687036 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003445 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003480 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004600 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003455 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004600 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003455 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003445 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003480 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005049 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005956 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012560 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006635 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006531 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004763 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009455 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007120 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004079 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005076 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004202 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003797 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004125 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010399 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004968 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004763 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004079 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004968 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005076 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003797 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004125 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005413 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005956 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004259 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012560 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004648 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006635 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006531 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010399 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005049 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009455 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007120 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004202 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004417 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010288 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003593 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004444 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005169 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004150 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004749 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003961 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004264 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003507 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004536 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004506 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004405 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006918 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003711 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009863 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003941 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005145 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003486 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003956 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005270 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004163 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011894 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003909 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010368 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006882 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003412 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004178 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004417 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004150 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010288 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003593 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004444 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005169 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004749 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003961 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004264 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003507 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004536 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004506 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004405 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006918 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003711 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003412 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003486 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005145 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005270 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009863 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003941 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003956 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004163 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011894 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003909 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010368 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006882 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004178 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004816 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005520 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004016 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006141 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005749 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004432 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006220 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004312 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004816 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005520 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004016 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005413 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006141 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004259 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004648 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005749 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004432 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006220 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003372 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204519 5.565244 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204518 5.565230 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.253065092093379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3364 % Double Excitation Contribution (+/-): 0.1694 % / 0.4942 % ||T1||/||T2|| : 12.2351 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 | | 0.683036 | | 7 3 | 1 1 | 101 | | 0.683036 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003511 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003513 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004596 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003475 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004596 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003475 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003511 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003513 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008021 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004846 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003978 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004305 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003374 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003902 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010694 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005177 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003374 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003978 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004305 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003902 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005177 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003897 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008021 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009342 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004591 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004846 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004864 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010694 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005388 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006804 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005554 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003391 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004333 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010146 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003558 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004198 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005135 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010146 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004198 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005135 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007170 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004037 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005212 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003843 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004185 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003400 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004685 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004074 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004540 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007170 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003713 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004037 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009579 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003938 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003348 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005238 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003461 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003777 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003626 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011529 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003894 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010508 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006954 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006714 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003850 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003415 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010508 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006954 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004183 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004333 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010146 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004198 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005135 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010146 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003558 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004198 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005135 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005212 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003843 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004185 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003400 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004685 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007170 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004037 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004074 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004540 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007170 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003713 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004037 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010508 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006954 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003348 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005238 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003461 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006714 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003850 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003415 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009579 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003777 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003626 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011529 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003894 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010508 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006954 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003374 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003374 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009342 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004591 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004864 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006804 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005554 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003897 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003258 ******************************************************************************* -------------------------- 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= 0.757551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2874474906 7.8218441082 2 0.6038875714 16.4326167241 3 0.7262228439 19.7615288267 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.170136058128023 @@ 6 2 -108.853695977409743 @@ 6 3 -108.731360704902301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3320 % Double Excitation Contribution : 7.6680 % ||T1||/||T2|| : 3.4700 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 | | 0.942281 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059145 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101948 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.162096 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192179 Printed all double excitations greater than 0.055382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6240 % Double Excitation Contribution : 6.3760 % ||T1||/||T2|| : 3.8319 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 | | 0.948884 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.064162 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065767 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052873 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.057558 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053679 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193519 Printed all double excitations greater than 0.050502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7660 % Double Excitation Contribution : 64.2340 % ||T1||/||T2|| : 0.7462 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 | | -0.289814 | | 6 1 | 1 2 | 17 | | -0.450758 | | 6 1 | 2 3 | 34 | | 0.165499 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.184122 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.572023 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.435153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.119609 Printed all double excitations greater than 0.160292 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= 0.726223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287591 7.825747 2 0.604244 16.442324 3 0.727218 19.788613 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= 0.727218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287587 7.825637 2 0.604234 16.442052 3 0.727187 19.787757 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.730396843874701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3576 % Double Excitation Contribution : 7.6424 % ||T1||/||T2|| : 3.4763 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 | | 0.942411 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059063 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101720 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161765 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192206 Printed all double excitations greater than 0.055290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6450 % Double Excitation Contribution : 6.3550 % ||T1||/||T2|| : 3.8387 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 | | 0.948990 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.064114 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065450 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052667 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.057408 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053523 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2979 % Double Excitation Contribution : 63.7021 % ||T1||/||T2|| : 0.7549 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 | | -0.293925 | | 6 1 | 1 2 | 17 | | -0.451138 | | 6 1 | 2 3 | 34 | | 0.174689 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.183359 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.569745 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.433077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.120495 Printed all double excitations greater than 0.159627 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= 0.604234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288126 7.840318 2 0.605537 16.477487 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= 0.605537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288121 7.840185 2 0.605525 16.477169 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.852058704625520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4530 % Double Excitation Contribution : 7.5470 % ||T1||/||T2|| : 3.5000 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 | | 0.942895 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058770 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100838 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160539 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.054944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7245 % Double Excitation Contribution : 6.2755 % ||T1||/||T2|| : 3.8646 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 | | 0.949385 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.063831 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.064272 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.051920 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.056868 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052959 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193623 Printed all double excitations greater than 0.050102 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289378 7.874380 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289374 7.874273 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.168209331146826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6541 % Double Excitation Contribution : 7.3459 % ||T1||/||T2|| : 3.5515 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 | | 0.943907 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058108 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098990 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.157944 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054207 ******************************************************************************* -------------------------- 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= 0.743683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421015504 6.5879183066 2 0.5889192645 16.0253083757 3 0.6807788348 18.5249344364 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.215481998344586 @@ 6 2 -108.868664284249022 @@ 6 3 -108.776804713952700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3525 % Double Excitation Contribution (+/-): 0.3060 % / 1.3415 % ||T1||/||T2|| : 7.7265 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 | | 0.969199 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059226 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033648 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031514 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1702 % Double Excitation Contribution (+/-): 0.3253 % / 1.5045 % ||T1||/||T2|| : 7.3247 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 | | 0.948770 | | 5 2 | 3 1 | 51 | | -0.258893 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040797 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027992 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028767 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5504 % Double Excitation Contribution (+/-): 14.6751 % / 66.7745 % ||T1||/||T2|| : 0.4772 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 | | 0.301425 | | 6 1 | 1 2 | 17 | | -0.253804 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.499045 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.358809 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.563792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.086140 Printed all double excitations greater than 0.180499 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= 0.680779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242405 6.596189 2 0.589587 16.043483 3 0.683132 18.588968 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= 0.683132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242399 6.596022 2 0.589569 16.042988 3 0.683058 18.586967 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.774525071133141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3609 % Double Excitation Contribution (+/-): 0.3044 % / 1.3346 % ||T1||/||T2|| : 7.7466 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 | | 0.969229 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059014 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033590 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031395 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1861 % Double Excitation Contribution (+/-): 0.3230 % / 1.4909 % ||T1||/||T2|| : 7.3574 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 | | 0.948744 | | 5 2 | 3 1 | 51 | | -0.259152 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040274 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027767 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028604 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2324 % Double Excitation Contribution (+/-): 14.4100 % / 66.3576 % ||T1||/||T2|| : 0.4880 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 | | 0.309001 | | 6 1 | 1 2 | 17 | | -0.257452 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.496033 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.355356 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.562786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.087710 Printed all double excitations greater than 0.179742 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= 0.589569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242827 6.607647 2 0.590488 16.067982 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= 0.590488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242824 6.607587 2 0.590481 16.067807 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.867102478823739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.3023 % / 1.3246 % ||T1||/||T2|| : 7.7759 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 | | 0.969273 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058686 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033512 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031215 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2083 % Double Excitation Contribution (+/-): 0.3200 % / 1.4717 % ||T1||/||T2|| : 7.4035 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 | | 0.948716 | | 5 2 | 3 1 | 51 | | -0.259487 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.039571 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027492 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028381 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026771 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244230 6.645844 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244228 6.645772 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.213355925869479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4118 % Double Excitation Contribution (+/-): 0.2955 % / 1.2927 % ||T1||/||T2|| : 7.8717 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 | | 0.969421 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057659 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033226 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030650 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025205 ******************************************************************************* -------------------------- 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= 0.757551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2874474906 7.8218441082 2 0.6038875714 16.4326167241 3 0.7262228439 19.7615288267 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.170136058128037 @@ 7 2 -108.853695977409743 @@ 7 3 -108.731360704902315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3320 % Double Excitation Contribution : 7.6680 % ||T1||/||T2|| : 3.4700 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 | | 0.942281 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059145 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.162096 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101948 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192179 Printed all double excitations greater than 0.055382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6240 % Double Excitation Contribution : 6.3760 % ||T1||/||T2|| : 3.8319 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 | | 0.948884 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.064162 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065767 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052873 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064637 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053679 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.057558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193519 Printed all double excitations greater than 0.050502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7660 % Double Excitation Contribution : 64.2340 % ||T1||/||T2|| : 0.7462 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 | | -0.289814 | | 7 1 | 1 2 | 17 | | -0.450758 | | 7 1 | 2 3 | 34 | | 0.165499 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.572023 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.184122 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.435153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.119609 Printed all double excitations greater than 0.160292 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= 0.726223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287591 7.825747 2 0.604244 16.442324 3 0.727218 19.788613 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= 0.727218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287587 7.825637 2 0.604234 16.442052 3 0.727187 19.787757 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.730396843874715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3576 % Double Excitation Contribution : 7.6424 % ||T1||/||T2|| : 3.4763 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 | | 0.942411 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059063 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161765 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101720 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192206 Printed all double excitations greater than 0.055290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6450 % Double Excitation Contribution : 6.3550 % ||T1||/||T2|| : 3.8387 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 | | 0.948990 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.064114 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065450 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052667 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064555 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053523 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.057408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2979 % Double Excitation Contribution : 63.7021 % ||T1||/||T2|| : 0.7549 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 | | -0.293925 | | 7 1 | 1 2 | 17 | | -0.451138 | | 7 1 | 2 3 | 34 | | 0.174689 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.569745 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.183359 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.433077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.120495 Printed all double excitations greater than 0.159627 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= 0.604234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288126 7.840318 2 0.605537 16.477487 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= 0.605537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288121 7.840185 2 0.605525 16.477169 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.852058704625534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4530 % Double Excitation Contribution : 7.5470 % ||T1||/||T2|| : 3.5000 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 | | 0.942895 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058770 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160539 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100838 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.054944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7245 % Double Excitation Contribution : 6.2755 % ||T1||/||T2|| : 3.8646 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 | | 0.949385 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.063831 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.064272 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.051920 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064257 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052959 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.056868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.193623 Printed all double excitations greater than 0.050102 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289378 7.874380 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289374 7.874273 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.168209331146841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6541 % Double Excitation Contribution : 7.3459 % ||T1||/||T2|| : 3.5515 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 | | 0.943907 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058108 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.157944 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098990 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054207 ******************************************************************************* -------------------------- 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= 0.743683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421015504 6.5879183066 2 0.5889192645 16.0253083757 3 0.6807788348 18.5249344364 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.215481998344600 @@ 7 2 -108.868664284249036 @@ 7 3 -108.776804713952700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3525 % Double Excitation Contribution (+/-): 0.3060 % / 1.3415 % ||T1||/||T2|| : 7.7265 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 | | 0.969199 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033648 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031514 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059226 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1702 % Double Excitation Contribution (+/-): 0.3253 % / 1.5045 % ||T1||/||T2|| : 7.3247 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 | | 0.948770 | | 5 3 | 3 1 | 59 | | -0.258893 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040797 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027992 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028767 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5504 % Double Excitation Contribution (+/-): 14.6751 % / 66.7745 % ||T1||/||T2|| : 0.4772 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 | | 0.301425 | | 7 1 | 1 2 | 17 | | -0.253804 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.499045 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.358809 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.563792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.086140 Printed all double excitations greater than 0.180499 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= 0.680779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242405 6.596189 2 0.589587 16.043483 3 0.683132 18.588968 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= 0.683132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242399 6.596022 2 0.589569 16.042988 3 0.683058 18.586967 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.774525071133155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3609 % Double Excitation Contribution (+/-): 0.3044 % / 1.3346 % ||T1||/||T2|| : 7.7466 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 | | 0.969229 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033590 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031395 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059014 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1861 % Double Excitation Contribution (+/-): 0.3230 % / 1.4909 % ||T1||/||T2|| : 7.3574 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 | | 0.948744 | | 5 3 | 3 1 | 59 | | -0.259152 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040274 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027767 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028604 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2324 % Double Excitation Contribution (+/-): 14.4100 % / 66.3576 % ||T1||/||T2|| : 0.4880 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 | | 0.309001 | | 7 1 | 1 2 | 17 | | -0.257452 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.496033 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.355356 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.562786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.087710 Printed all double excitations greater than 0.179742 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= 0.589569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242827 6.607647 2 0.590488 16.067982 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= 0.590488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242824 6.607587 2 0.590481 16.067807 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.867102478823739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.3023 % / 1.3246 % ||T1||/||T2|| : 7.7759 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 | | 0.969273 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033512 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031215 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058686 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2083 % Double Excitation Contribution (+/-): 0.3200 % / 1.4717 % ||T1||/||T2|| : 7.4035 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 | | 0.948716 | | 5 3 | 3 1 | 59 | | -0.259487 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.039571 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027492 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028381 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026771 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244230 6.645844 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244228 6.645772 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.213355925869493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4118 % Double Excitation Contribution (+/-): 0.2955 % / 1.2927 % ||T1||/||T2|| : 7.8717 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 | | 0.969421 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033226 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030650 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057659 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025205 ******************************************************************************* -------------------------- 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= 0.786677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2828734977 7.6973794282 2 0.2996770532 8.1546274333 3 0.7679867503 20.8979825301 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.174710051098330 @@ 8 2 -109.157906495585081 @@ 8 3 -108.689596798493866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2412 % Double Excitation Contribution : 2.7588 % ||T1||/||T2|| : 5.9370 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 | | -0.683947 | | 7 2 | 1 1 | 25 | | 0.683947 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008800 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008800 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011717 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008065 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009292 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008131 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010888 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008255 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020299 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013255 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011874 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011186 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007383 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013631 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020717 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013277 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011186 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009402 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012410 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008672 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010888 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008255 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013631 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020717 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013277 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011186 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009402 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020299 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013255 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011874 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011186 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007383 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012410 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008672 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009292 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008131 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011717 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008065 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008765 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020233 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008696 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010059 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020233 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008696 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010059 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009107 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008264 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008871 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007185 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008920 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014197 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007971 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014197 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007971 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007045 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007045 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010508 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010508 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021249 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021249 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013921 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013921 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008955 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008765 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020233 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008696 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010059 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020233 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008696 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010059 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014197 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007971 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009107 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008264 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008871 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007185 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008920 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014197 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007971 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021249 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007045 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010508 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007045 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010508 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013921 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021249 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013921 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008955 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010888 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009815 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011186 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012172 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009073 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014596 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007481 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008255 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009006 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010443 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012410 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008672 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010136 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007421 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017278 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011186 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008294 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006659 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008189 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010888 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017278 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011186 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008294 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007481 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008255 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010443 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012410 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009815 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011186 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008672 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010136 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006659 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014596 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009006 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008189 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012172 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009073 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 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 : 8.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7606 % Double Excitation Contribution : 4.2394 % ||T1||/||T2|| : 4.7527 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 | | 0.680894 | | 7 2 | 1 1 | 25 | | 0.680894 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067070 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050771 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067070 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8974 % Double Excitation Contribution : 12.1026 % ||T1||/||T2|| : 2.6949 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 | | 0.648948 | | 7 2 | 2 1 | 26 | | 0.648989 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.085269 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.085273 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.075190 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.075193 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.105356 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.071265 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.081552 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.081548 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.071260 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.105352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.187507 Printed all double excitations greater than 0.069578 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= 0.767987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283100 7.703546 2 0.299920 8.161250 3 0.768210 20.904058 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= 0.768210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283098 7.703477 2 0.299918 8.161175 3 0.768208 20.903993 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.689375907381560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2409 % Double Excitation Contribution : 2.7591 % ||T1||/||T2|| : 5.9366 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 | | -0.683937 | | 7 2 | 1 1 | 25 | | 0.683937 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008804 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008804 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011715 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008066 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009292 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008132 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010886 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008252 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020308 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013280 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011890 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011185 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007397 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013640 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020737 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013290 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011185 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009414 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012407 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008671 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010886 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008252 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013640 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020737 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013290 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011185 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009414 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020308 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013280 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011890 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011185 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007397 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012407 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008671 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009292 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008132 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011715 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008066 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008765 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020228 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008696 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010059 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020228 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008696 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010059 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009103 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008259 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008871 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007185 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008918 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014193 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007972 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014193 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007972 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007044 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007044 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010509 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010509 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021245 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021245 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013921 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013921 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008952 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008765 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020228 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008696 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010059 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020228 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008696 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010059 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014193 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007972 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009103 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008259 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008871 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007185 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008918 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014193 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007972 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021245 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007044 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010509 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007044 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010509 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013921 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021245 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013921 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008952 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010886 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009841 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011185 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012162 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009070 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014586 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007469 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008252 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009004 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010427 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012407 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008671 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010125 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007419 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017297 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011185 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008308 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006657 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008184 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010886 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017297 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011185 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008308 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007469 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008252 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010427 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012407 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009841 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011185 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008671 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010125 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006657 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014586 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009004 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008184 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012162 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009070 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 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 : 8.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7642 % Double Excitation Contribution : 4.2358 % ||T1||/||T2|| : 4.7548 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 | | 0.680893 | | 7 2 | 1 1 | 25 | | 0.680893 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.066930 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050725 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.066930 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9427 % Double Excitation Contribution : 12.0573 % ||T1||/||T2|| : 2.7007 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 | | 0.649107 | | 7 2 | 2 1 | 26 | | 0.649145 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.085160 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.085163 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.074905 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.074908 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.105100 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.070987 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.081399 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.081395 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.070982 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.105096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.187556 Printed all double excitations greater than 0.069447 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= 0.299918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287610 7.826270 2 0.304748 8.292617 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= 0.304748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287575 7.825303 2 0.304710 8.291574 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.152873806101283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2372 % Double Excitation Contribution : 2.7628 % ||T1||/||T2|| : 5.9325 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 | | -0.683641 | | 7 2 | 1 1 | 25 | | 0.683641 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008820 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008820 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011756 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008113 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009299 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008160 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010830 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008164 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020657 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013707 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012235 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011156 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007616 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013898 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021025 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013567 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011156 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009590 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012335 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008649 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010830 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008164 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013898 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021025 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013567 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011156 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009590 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020657 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013707 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012235 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011156 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007616 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012335 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008649 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009299 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008160 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011756 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008113 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008766 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020112 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008687 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010046 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020112 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008687 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010046 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009014 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008129 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008823 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007180 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008883 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014044 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007978 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014044 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007978 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007023 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007023 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010505 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010505 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021122 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021122 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013904 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013904 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008907 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008766 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020112 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008687 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010046 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020112 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008687 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010046 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014044 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007978 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009014 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008129 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008823 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007180 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008883 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014044 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007978 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021122 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007023 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010505 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007023 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010505 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013904 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021122 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013904 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008907 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010830 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010327 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011156 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011982 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014438 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007204 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008164 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008974 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010030 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012335 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008649 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009894 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007404 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017645 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011156 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008525 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008089 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010830 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017645 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011156 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008525 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007204 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008164 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010030 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012335 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010327 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011156 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008649 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009894 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014438 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008974 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008089 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011982 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.006649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8437 % Double Excitation Contribution : 4.1563 % ||T1||/||T2|| : 4.8021 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 | | 0.680903 | | 7 2 | 1 1 | 25 | | 0.680903 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064069 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049869 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064069 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040774 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287700 7.828725 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287699 7.828701 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.169884089159893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2372 % Double Excitation Contribution : 2.7628 % ||T1||/||T2|| : 5.9325 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 | | -0.683641 | | 7 2 | 1 1 | 25 | | 0.683641 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008820 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008820 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011756 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008113 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009299 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008160 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010830 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008164 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020657 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013707 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012235 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011156 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007616 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013898 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021025 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013567 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011156 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009590 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012335 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008649 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010830 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008164 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013898 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021025 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013567 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011156 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009590 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020657 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013707 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012235 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011156 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007616 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012335 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008649 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009299 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008160 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011756 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008113 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008766 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020112 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008687 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010046 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020112 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008687 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010046 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009014 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008129 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008823 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007180 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008883 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014044 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007978 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014044 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007978 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007023 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007023 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010505 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010505 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021122 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021122 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013904 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013904 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008907 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008766 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020112 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008687 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010046 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020112 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008687 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010046 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014044 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007978 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009014 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008129 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008823 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007180 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008883 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014044 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007978 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021122 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007023 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010505 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007023 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010505 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013904 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021122 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013904 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008907 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010830 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010327 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011156 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011982 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014438 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007204 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008164 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008974 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010030 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012335 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008649 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009894 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007404 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017645 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011156 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008525 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008089 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010830 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017645 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011156 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008525 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007204 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008164 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010030 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012335 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010327 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011156 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008649 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009894 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014438 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008974 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008089 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011982 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.006649 ******************************************************************************* -------------------------- 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= 0.781723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2456397186 6.6841967598 2 0.2748583106 7.4792750921 3 0.7023429626 19.1117242011 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.211943830186527 @@ 8 2 -109.182725238213010 @@ 8 3 -108.755240586226762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.1175 % / 0.6011 % ||T1||/||T2|| : 11.7536 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 | | 0.687338 | | 7 2 | 1 1 | 25 | | 0.687338 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003422 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003458 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003422 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003458 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004602 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004602 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005789 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004266 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003451 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003451 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005530 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006162 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004548 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010743 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008135 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006976 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004211 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005695 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010743 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004356 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008135 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004794 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006976 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004211 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005530 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006162 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004548 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005789 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004266 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004418 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010387 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004453 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005183 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004161 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003611 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004801 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004027 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004281 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003513 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004554 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007027 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004593 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004502 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003724 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010047 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003996 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005141 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003509 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005286 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003427 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004058 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004391 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.012065 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003955 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004479 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010474 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006903 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004204 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004418 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004161 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003611 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010387 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004453 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005183 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007027 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004801 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004027 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004281 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003513 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004554 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004593 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004502 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003724 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010474 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003509 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005141 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005286 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003427 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006903 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010047 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003996 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004058 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004391 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.012065 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003955 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004479 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004204 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004858 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005568 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004425 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005761 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006970 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004077 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004337 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004930 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006277 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004325 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005094 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003673 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006186 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005898 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004144 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004858 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005568 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006186 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005898 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004077 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004930 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006277 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005695 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004356 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004425 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004794 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005761 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004325 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005094 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006970 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004337 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004144 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 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 : 7.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7626 % Double Excitation Contribution (+/-): 0.1438 % / 1.0936 % ||T1||/||T2|| : 8.9340 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 | | -0.688808 | | 7 2 | 1 1 | 25 | | 0.688808 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034495 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025822 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034495 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0648 % Double Excitation Contribution (+/-): 0.7861 % / 96.1491 % ||T1||/||T2|| : 0.1778 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 | | -0.087385 | | 6 3 | 2 1 | 42 | | -0.036707 | | 7 2 | 2 1 | 26 | | -0.036707 | | 8 1 | 1 3 | 17 | | 0.130682 | | 8 1 | 2 3 | 18 | | 0.048250 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.664817 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.664817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.035013 Printed all double excitations greater than 0.196911 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= 0.702343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246350 6.703521 2 0.275762 7.503861 3 0.705099 19.186733 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= 0.705099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246328 6.702924 2 0.275736 7.503154 3 0.705007 19.184207 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.752576891874540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2826 % Double Excitation Contribution (+/-): 0.1171 % / 0.6003 % ||T1||/||T2|| : 11.7640 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 | | 0.687281 | | 7 2 | 1 1 | 25 | | 0.687281 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003426 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003462 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003426 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003462 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004602 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004602 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005781 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004265 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003452 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003452 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005553 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006194 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004568 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010738 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008154 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006991 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004224 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005646 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010738 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004339 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008154 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004768 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006991 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004224 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005553 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006194 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004568 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005781 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004265 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004419 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010370 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004452 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005181 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004160 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003608 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004793 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004017 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004278 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003512 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004552 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007009 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004580 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004486 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003723 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010015 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003987 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005143 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003506 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005285 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003425 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004039 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004349 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.012036 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003947 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004472 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010457 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006900 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004200 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004419 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004160 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003608 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010370 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004452 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005181 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007009 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004793 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004017 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004278 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003512 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004552 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004580 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004486 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003723 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010457 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003506 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005143 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005285 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003425 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006900 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010015 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003987 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004039 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004349 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.012036 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003947 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004472 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004200 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004851 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005560 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004455 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006946 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004067 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004330 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004900 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006268 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004323 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005073 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003668 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006122 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005925 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004133 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004851 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005560 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006122 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005925 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004067 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004900 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006268 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005646 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004339 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004455 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004768 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004323 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005073 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006946 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004330 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004133 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7697 % Double Excitation Contribution (+/-): 0.1433 % / 1.0870 % ||T1||/||T2|| : 8.9600 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 | | -0.688777 | | 7 2 | 1 1 | 25 | | 0.688777 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034156 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025716 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034156 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1295 % Double Excitation Contribution (+/-): 0.7803 % / 96.0902 % ||T1||/||T2|| : 0.1797 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 | | -0.088611 | | 6 3 | 2 1 | 42 | | -0.037909 | | 7 2 | 2 1 | 26 | | -0.037909 | | 8 1 | 1 3 | 17 | | 0.131574 | | 8 1 | 2 3 | 18 | | 0.048336 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.664537 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.664537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.035381 Printed all double excitations greater than 0.196846 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= 0.275736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249364 6.785546 2 0.279616 7.608746 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= 0.279616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249344 6.784984 2 0.279592 7.608079 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.177991778853226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2891 % Double Excitation Contribution (+/-): 0.1150 % / 0.5959 % ||T1||/||T2|| : 11.8178 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 | | 0.687048 | | 7 2 | 1 1 | 25 | | 0.687048 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003444 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003479 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003444 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003479 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004600 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004600 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005743 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004257 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003455 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003455 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005642 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006308 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004640 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010710 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008214 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007038 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004267 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005426 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010710 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004263 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008214 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004654 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007038 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004267 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005642 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006308 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004640 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005743 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004257 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004417 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010292 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004445 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005170 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004151 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003594 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004752 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003964 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004265 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003508 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004537 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006923 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004512 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004410 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003712 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009871 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003944 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005145 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003488 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005271 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003413 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003960 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004172 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011901 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003911 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004434 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010372 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006883 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004179 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004417 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004151 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003594 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010292 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004445 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005170 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006923 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004752 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003964 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004265 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003508 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004537 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004512 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004410 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003712 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010372 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003488 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005145 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005271 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003413 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006883 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009871 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003944 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003960 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004172 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011901 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003911 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004434 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004179 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004818 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005522 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004562 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005749 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006845 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004019 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004295 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004770 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006222 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004313 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004974 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003647 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005847 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006020 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004082 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004818 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005522 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005847 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006020 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004019 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004770 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006222 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005426 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004263 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004562 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004654 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005749 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004313 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004974 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006845 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004295 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004082 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8012 % Double Excitation Contribution (+/-): 0.1409 % / 1.0579 % ||T1||/||T2|| : 9.0784 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 | | -0.688651 | | 7 2 | 1 1 | 25 | | 0.688651 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032714 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025298 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032714 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021898 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249517 6.789708 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249516 6.789683 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.208067278012095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2895 % Double Excitation Contribution (+/-): 0.1149 % / 0.5957 % ||T1||/||T2|| : 11.8211 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 | | 0.687040 | | 7 2 | 1 1 | 25 | | 0.687040 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003444 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003480 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003444 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003480 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004601 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004601 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005741 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004256 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003455 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003455 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005646 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006312 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004643 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010708 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008216 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007040 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004269 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005413 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010708 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004261 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008216 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004648 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007040 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004269 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005646 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006312 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004643 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005741 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004256 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004417 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010289 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004444 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005169 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004150 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003594 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004750 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003962 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004264 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003507 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004536 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006919 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003962 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004507 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004406 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003712 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009865 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003942 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005145 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003486 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005270 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003412 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003957 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004166 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011896 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003909 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004432 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010369 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006882 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004178 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004417 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004150 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003594 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010289 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004444 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005169 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006919 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003962 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004750 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003962 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004264 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003507 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004536 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004507 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004406 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003712 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010369 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003486 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005145 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005270 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003412 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006882 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009865 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003942 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003957 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004166 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011896 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003909 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004432 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004178 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004816 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005520 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004566 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005749 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006838 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004017 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004293 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004765 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006220 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004313 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004968 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003645 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005833 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006023 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004079 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004816 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005520 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005833 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006023 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004017 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004765 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006220 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005413 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004261 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004566 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004648 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005749 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004313 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004968 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006838 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004293 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004079 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003372 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9361394768 Total MP2 energy: -109.4460388637 Total CC2 energy: -109.4584203771 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5658203 | 15.39675 | 124183.196 | 93.88 | | ^1Ag | 2 | 0.6719579 | 18.28490 | 147477.705 | 95.27 | | ^1Ag | 3 | 0.6742271 | 18.34665 | 147975.738 | 96.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5343118 | 14.53936 | 117267.881 | 98.03 | | ^3Ag | 2 | 0.6527577 | 17.76244 | 143263.754 | 98.92 | | ^3Ag | 3 | 0.6655077 | 18.10938 | 146062.047 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4892238 | 13.31246 | 107372.217 | 90.35 | | ^1B3u | 2 | 0.6026803 | 16.39977 | 132273.037 | 96.64 | | ^1B3u | 3 | 0.6312304 | 17.17665 | 138539.056 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4018508 | 10.93492 | 88196.051 | 97.99 | | ^3B3u | 2 | 0.5829125 | 15.86186 | 127934.499 | 98.93 | | ^3B3u | 3 | 0.6281635 | 17.09320 | 137865.951 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4892238 | 13.31246 | 107372.217 | 90.35 | | ^1B2u | 2 | 0.6026803 | 16.39977 | 132273.037 | 96.64 | | ^1B2u | 3 | 0.6312304 | 17.17665 | 138539.056 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4018508 | 10.93492 | 88196.051 | 97.99 | | ^3B2u | 2 | 0.5829125 | 15.86186 | 127934.499 | 98.93 | | ^3B2u | 3 | 0.6281635 | 17.09320 | 137865.951 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6742270 | 18.34665 | 147975.730 | 96.10 | | ^1B1g | 2 | 0.6796403 | 18.49395 | 149163.802 | 96.40 | | ^1B1g | 3 | 0.9630224 | 26.20517 | 211358.989 | 94.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6681501 | 18.18129 | 146641.986 | 98.96 | | ^3B1g | 2 | 0.6799424 | 18.50217 | 149230.097 | 98.83 | | ^3B1g | 3 | 0.9593893 | 26.10631 | 210561.622 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3351753 | 9.12058 | 73562.471 | 97.55 | | ^1B1u | 2 | 0.5082281 | 13.82959 | 111543.174 | 96.99 | | ^1B1u | 3 | 0.5760872 | 15.67613 | 126436.527 | 93.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2332782 | 6.34782 | 51198.655 | 99.46 | | ^3B1u | 2 | 0.2746960 | 7.47486 | 60288.795 | 99.43 | | ^3B1u | 3 | 0.5577995 | 15.17850 | 122422.831 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2954959 | 8.04085 | 64853.845 | 94.78 | | ^1B2g | 2 | 0.6367594 | 17.32711 | 139752.541 | 96.36 | | ^1B2g | 3 | 0.7493298 | 20.39030 | 164458.883 | 92.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2539728 | 6.91095 | 55740.589 | 98.65 | | ^3B2g | 2 | 0.6205264 | 16.88538 | 136189.809 | 98.91 | | ^3B2g | 3 | 0.7439678 | 20.24439 | 163282.064 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2954959 | 8.04085 | 64853.845 | 94.78 | | ^1B3g | 2 | 0.6367594 | 17.32711 | 139752.541 | 96.36 | | ^1B3g | 3 | 0.7493298 | 20.39030 | 164458.883 | 92.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2539728 | 6.91095 | 55740.589 | 98.65 | | ^3B3g | 2 | 0.6205264 | 16.88538 | 136189.809 | 98.91 | | ^3B3g | 3 | 0.7439678 | 20.24439 | 163282.064 | 97.89 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3124859 | 8.50317 | 68582.724 | 97.93 | | ^1Au | 2 | 0.3351753 | 9.12058 | 73562.474 | 97.55 | | ^1Au | 3 | 0.8061572 | 21.93665 | 176931.046 | 95.69 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2746950 | 7.47483 | 60288.593 | 99.43 | | ^3Au | 2 | 0.3111305 | 8.46629 | 68285.256 | 99.24 | | ^3Au | 3 | 0.7999734 | 21.76838 | 175573.876 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8926000968 2 ^1Ag -108.7864625025 3 ^1Ag -108.7841932981 1 ^3Ag -108.9241085902 2 ^3Ag -108.8056626798 3 ^3Ag -108.7929127191 1 ^1B3u -108.9691965568 2 ^1B3u -108.8557400712 3 ^1B3u -108.8271899873 1 ^3B3u -109.0565695982 2 ^3B3u -108.8755079058 3 ^3B3u -108.8302568782 1 ^1B2u -108.9691965568 2 ^1B2u -108.8557400712 3 ^1B2u -108.8271899873 1 ^3B2u -109.0565695982 2 ^3B2u -108.8755079058 3 ^3B2u -108.8302568782 1 ^1B1g -108.7841933367 2 ^1B1g -108.7787800822 3 ^1B1g -108.4953979558 1 ^3B1g -108.7902703206 2 ^3B1g -108.7784780176 3 ^3B1g -108.4990310272 1 ^1B1u -109.1232450936 2 ^1B1u -108.9501922750 3 ^1B1u -108.8823331661 1 ^3B1u -109.2251421403 2 ^3B1u -109.1837244106 3 ^3B1u -108.9006209119 1 ^1B2g -109.1629245131 2 ^1B2g -108.8216609438 3 ^1B2g -108.7090905647 1 ^3B2g -109.2044475655 2 ^3B2g -108.8378939430 3 ^3B2g -108.7144525437 1 ^1B3g -109.1629245131 2 ^1B3g -108.8216609438 3 ^1B3g -108.7090905647 1 ^3B3g -109.2044475655 2 ^3B3g -108.8378939430 3 ^3B3g -108.7144525437 1 ^1Au -109.1459344925 2 ^1Au -109.1232450791 3 ^1Au -108.6522632058 1 ^3Au -109.1837253321 2 ^3Au -109.1472898559 3 ^3Au -108.6584469278 Total SCF energy: -108.9361394768 Total RSTAR energy: -109.4584203771 Total CCSD energy: -109.4290656433 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5754705 | 15.65935 | 126301.173 | 91.00 | | ^1Ag | 2 | 0.6038654 | 16.43201 | 132533.146 | 11.62 | | ^1Ag | 3 | 0.6471055 | 17.60864 | 142023.236 | 90.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5428963 | 14.77296 | 119151.961 | 98.40 | | ^3Ag | 2 | 0.6375149 | 17.34766 | 139918.341 | 98.66 | | ^3Ag | 3 | 0.6682931 | 18.18518 | 146673.384 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4728121 | 12.86587 | 103770.270 | 80.56 | | ^1B3u | 2 | 0.5880985 | 16.00298 | 129072.708 | 95.86 | | ^1B3u | 3 | 0.6386426 | 17.37835 | 140165.841 | 92.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3951868 | 10.75358 | 86733.476 | 97.58 | | ^3B3u | 2 | 0.5691907 | 15.48847 | 124922.919 | 98.89 | | ^3B3u | 3 | 0.6176278 | 16.80651 | 135553.635 | 78.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4728121 | 12.86587 | 103770.270 | 80.56 | | ^1B2u | 2 | 0.5880985 | 16.00298 | 129072.708 | 95.86 | | ^1B2u | 3 | 0.6386426 | 17.37835 | 140165.841 | 92.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3951868 | 10.75358 | 86733.476 | 97.58 | | ^3B2u | 2 | 0.5691907 | 15.48847 | 124922.919 | 98.89 | | ^3B2u | 3 | 0.6176278 | 16.80651 | 135553.635 | 78.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6471056 | 17.60864 | 142023.255 | 87.16 | | ^1B1g | 2 | 0.6576468 | 17.89548 | 144336.796 | 92.01 | | ^1B1g | 3 | 0.7346409 | 19.99060 | 161235.038 | 1.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6040987 | 16.43836 | 132584.329 | 8.95 | | ^3B1g | 2 | 0.6479814 | 17.63247 | 142215.488 | 84.79 | | ^3B1g | 3 | 0.6494777 | 17.67319 | 142543.871 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3108718 | 8.45925 | 68228.463 | 96.22 | | ^1B1u | 2 | 0.5068836 | 13.79300 | 111248.093 | 96.36 | | ^1B1u | 3 | 0.5891757 | 16.03229 | 129309.121 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2022322 | 5.50302 | 44384.834 | 99.41 | | ^3B1u | 2 | 0.2503980 | 6.81368 | 54956.002 | 99.35 | | ^3B1u | 3 | 0.5663912 | 15.41229 | 124308.501 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2924777 | 7.95872 | 64191.427 | 94.22 | | ^1B2g | 2 | 0.6218957 | 16.92264 | 136490.337 | 95.32 | | ^1B2g | 3 | 0.7575506 | 20.61400 | 166263.146 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2464519 | 6.70630 | 54089.947 | 98.71 | | ^3B2g | 2 | 0.6050538 | 16.46435 | 132793.963 | 98.73 | | ^3B2g | 3 | 0.7436825 | 20.23663 | 163219.445 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2924777 | 7.95872 | 64191.427 | 94.22 | | ^1B3g | 2 | 0.6218957 | 16.92264 | 136490.337 | 95.32 | | ^1B3g | 3 | 0.7575506 | 20.61400 | 166263.146 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2464519 | 6.70630 | 54089.947 | 98.71 | | ^3B3g | 2 | 0.6050538 | 16.46435 | 132793.963 | 98.73 | | ^3B3g | 3 | 0.7436825 | 20.23663 | 163219.445 | 97.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2922217 | 7.95176 | 64135.256 | 97.32 | | ^1Au | 2 | 0.3108720 | 8.45926 | 68228.510 | 96.22 | | ^1Au | 3 | 0.7866771 | 21.40657 | 172655.663 | 92.35 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2503975 | 6.81366 | 54955.899 | 99.35 | | ^3Au | 2 | 0.2851530 | 7.75941 | 62583.841 | 98.97 | | ^3Au | 3 | 0.7817232 | 21.27177 | 171568.408 | 97.99 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8535951503 2 ^1Ag -108.8252001933 3 ^1Ag -108.7819601603 1 ^3Ag -108.8861693598 2 ^3Ag -108.7915507655 3 ^3Ag -108.7607725248 1 ^1B3u -108.9562535001 2 ^1B3u -108.8409671064 3 ^1B3u -108.7904230746 1 ^3B3u -109.0338788470 2 ^3B3u -108.8598749375 3 ^3B3u -108.8114378328 1 ^1B2u -108.9562535001 2 ^1B2u -108.8409671064 3 ^1B2u -108.7904230746 1 ^3B2u -109.0338788470 2 ^3B2u -108.8598749375 3 ^3B2u -108.8114378328 1 ^1B1g -108.7819600749 2 ^1B1g -108.7714188053 3 ^1B1g -108.6944247504 1 ^3B1g -108.8249669869 2 ^3B1g -108.7810841937 3 ^3B1g -108.7795879710 1 ^1B1u -109.1181938910 2 ^1B1u -108.9221820325 3 ^1B1u -108.8398899305 1 ^3B1u -109.2268334596 2 ^3B1u -109.1786676737 3 ^3B1u -108.8626744327 1 ^1B2g -109.1365879777 2 ^1B2g -108.8071699029 3 ^1B2g -108.6715150031 1 ^3B2g -109.1826137064 2 ^3B2g -108.8240118222 3 ^3B2g -108.6853831268 1 ^1B3g -109.1365879777 2 ^1B3g -108.8071699029 3 ^1B3g -108.6715150031 1 ^3B3g -109.1826137064 2 ^3B3g -108.8240118222 3 ^3B3g -108.6853831268 1 ^1Au -109.1368439132 2 ^1Au -109.1181936731 3 ^1Au -108.6423885499 1 ^3Au -109.1786681394 2 ^3Au -109.1439126794 3 ^3Au -108.6473424525 Total SCF energy: -108.9361394768 Total RSTAR energy: -109.4290656433 Total CC3 energy: -109.4575835488 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5100940 | 13.88036 | 111952.697 | 3.78 | | ^1Ag | 2 | 0.5679237 | 15.45399 | 124644.839 | 89.99 | | ^1Ag | 3 | 0.6068819 | 16.51410 | 133195.174 | 6.61 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5352342 | 14.56446 | 117470.331 | 97.92 | | ^3Ag | 2 | 0.6228006 | 16.94727 | 136688.938 | 96.87 | | ^3Ag | 3 | 0.6596797 | 17.95080 | 144782.963 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4513852 | 12.28281 | 99067.590 | 63.03 | | ^1B3u | 2 | 0.5718307 | 15.56030 | 125502.330 | 94.48 | | ^1B3u | 3 | 0.6007377 | 16.34690 | 131846.676 | 33.63 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3908161 | 10.63465 | 85774.225 | 95.88 | | ^3B3u | 2 | 0.5190764 | 14.12479 | 113924.110 | 8.53 | | ^3B3u | 3 | 0.5546658 | 15.09322 | 121735.072 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4513852 | 12.28281 | 99067.590 | 63.03 | | ^1B2u | 2 | 0.5718307 | 15.56030 | 125502.330 | 94.48 | | ^1B2u | 3 | 0.6007377 | 16.34690 | 131846.676 | 33.63 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3908161 | 10.63465 | 85774.225 | 95.88 | | ^3B2u | 2 | 0.5190764 | 14.12479 | 113924.110 | 8.53 | | ^3B2u | 3 | 0.5546658 | 15.09322 | 121735.072 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6068769 | 16.51396 | 133194.084 | 3.67 | | ^1B1g | 2 | 0.6242639 | 16.98709 | 137010.093 | 62.24 | | ^1B1g | 3 | 0.6348217 | 17.27438 | 139327.257 | 74.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5134851 | 13.97264 | 112696.952 | 1.37 | | ^3B1g | 2 | 0.5621564 | 15.29705 | 123379.066 | 6.16 | | ^3B1g | 3 | 0.5890397 | 16.02859 | 129279.275 | 5.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3047086 | 8.29154 | 66875.803 | 95.84 | | ^1B1u | 2 | 0.4691004 | 12.76487 | 102955.626 | 96.04 | | ^1B1u | 3 | 0.5804242 | 15.79415 | 127388.385 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2045185 | 5.56523 | 44886.612 | 99.34 | | ^3B1u | 2 | 0.2495163 | 6.78968 | 54762.491 | 99.29 | | ^3B1u | 3 | 0.5579092 | 15.18148 | 122446.904 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2893742 | 7.87427 | 63510.299 | 92.65 | | ^1B2g | 2 | 0.6055248 | 16.47717 | 132897.341 | 93.72 | | ^1B2g | 3 | 0.7271867 | 19.78776 | 159599.033 | 36.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2442276 | 6.64577 | 53601.767 | 98.41 | | ^3B2g | 2 | 0.5904811 | 16.06781 | 129595.614 | 98.21 | | ^3B2g | 3 | 0.6830585 | 18.58697 | 149914.006 | 19.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2893742 | 7.87427 | 63510.299 | 92.65 | | ^1B3g | 2 | 0.6055248 | 16.47717 | 132897.341 | 93.72 | | ^1B3g | 3 | 0.7271867 | 19.78776 | 159599.033 | 36.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2442276 | 6.64577 | 53601.767 | 98.41 | | ^3B3g | 2 | 0.5904811 | 16.06781 | 129595.614 | 98.21 | | ^3B3g | 3 | 0.6830585 | 18.58697 | 149914.006 | 19.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2876995 | 7.82870 | 63142.732 | 97.24 | | ^1Au | 2 | 0.3047097 | 8.29157 | 66876.058 | 95.84 | | ^1Au | 3 | 0.7682076 | 20.90399 | 168602.087 | 87.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2495163 | 6.78968 | 54762.491 | 99.29 | | ^3Au | 2 | 0.2795918 | 7.60808 | 61363.300 | 98.80 | | ^3Au | 3 | 0.7050067 | 19.18421 | 154731.075 | 3.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9474895219 2 ^1Ag -108.8896598686 3 ^1Ag -108.8507016785 1 ^3Ag -108.9223493334 2 ^3Ag -108.8347829156 3 ^3Ag -108.7979038236 1 ^1B3u -109.0061983898 2 ^1B3u -108.8857528519 3 ^1B3u -108.8568458855 1 ^3B3u -109.0667674185 2 ^3B3u -108.9385071035 3 ^3B3u -108.9029177425 1 ^1B2u -109.0061983898 2 ^1B2u -108.8857528519 3 ^1B2u -108.8568458855 1 ^3B2u -109.0667674185 2 ^3B2u -108.9385071035 3 ^3B2u -108.9029177425 1 ^1B1g -108.8507066407 2 ^1B1g -108.8333196252 3 ^1B1g -108.8227618502 1 ^3B1g -108.9440984488 2 ^3B1g -108.8954271578 3 ^3B1g -108.8685438246 1 ^1B1u -109.1528749661 2 ^1B1u -108.9884831965 3 ^1B1u -108.8771593558 1 ^3B1u -109.2530650921 2 ^3B1u -109.2080672792 3 ^3B1u -108.8996743962 1 ^1B2g -109.1682093311 2 ^1B2g -108.8520587046 3 ^1B2g -108.7303968439 1 ^3B2g -109.2133559259 2 ^3B2g -108.8671024788 3 ^3B2g -108.7745250711 1 ^1B3g -109.1682093311 2 ^1B3g -108.8520587046 3 ^1B3g -108.7303968439 1 ^3B3g -109.2133559259 2 ^3B3g -108.8671024788 3 ^3B3g -108.7745250711 1 ^1Au -109.1698840892 2 ^1Au -109.1528738061 3 ^1Au -108.6893759074 1 ^3Au -109.2080672780 2 ^3Au -109.1779917789 3 ^3Au -108.7525768919 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 128060.695 61730.263 Date and time (Linux) : Thu Jan 23 16:01:17 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 hours 34 minutes 24 seconds Total wall time used in DALTON: 17 hours 8 minutes 51 seconds Date and time (Linux) : Thu Jan 23 16:01:17 2020 Host name : nazare087.cluster