************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 07:45:26 2020 Host name : nazare116 * 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 2.100 ******************************************************************* *********** 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 1.05000000 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 1.0500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.646379 0.000000 1.000000 0.000000 IC 8.646379 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58449.79 MHz ( 1.949675 cm-1) @ Nuclear repulsion energy : 23.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.15 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 3.73 seconds Total CPU time used in HERMIT: 4.10 seconds Total wall time used in HERMIT: 1.06 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 -15.700898 -1.359121 -0.479771 Huckel EHT eigenvalues for symmetry : 2 -0.646007 Huckel EHT eigenvalues for symmetry : 3 -0.646007 Huckel EHT eigenvalues for symmetry : 5 -15.693417 -0.815719 -0.228674 Huckel EHT eigenvalues for symmetry : 6 -0.371393 Huckel EHT eigenvalues for symmetry : 7 -0.371393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 07:45:27 2020 Host name : nazare116 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 0.26 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -108.656259423 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009861 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.973251757 6.06D-01 -3.17D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.997251 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.987011479 1.15D-01 -1.38D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003256 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.988062091 2.53D-02 -1.05D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002635 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.988123359 3.85D-03 -6.13D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002848 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.988125086 3.89D-04 -1.73D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002832 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.988125100 3.38D-05 -1.35D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002836 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.988125100 5.32D-06 -1.10D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002836 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.988125100 8.06D-07 -3.67D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.988125099784 8.06D-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 -15.68770181 -1.46083997 -0.63277613 0.28173298 0.39480920 0.76519685 1.09280442 1.24908219 1.66826573 2.51668806 2.73208105 2.98228865 3.04828106 3.40297867 4.66202181 6.61130485 6.95261058 7.01058122 7.34619648 8.27472274 8.77626023 8.98652781 8.99777297 2 B3u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280 2.66582582 3.15187459 3.60504525 6.65470717 7.27986780 8.69421456 8.71450074 8.99827778 10.48988437 11.17416909 25.90833318 3 B2u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280 2.66582582 3.15187459 3.60504525 6.65470717 7.27986780 8.69421456 8.71450074 8.99827778 10.48988437 11.17416909 25.90833318 4 B1g 0.76519685 2.51668806 2.98228865 6.95261058 7.01058122 8.77626023 8.98652781 10.47708236 5 B1u -15.68442830 -0.78327393 0.28265701 0.57619575 0.86949400 1.12955116 1.25898165 1.58784367 2.64082594 3.10545686 3.24847546 3.46722549 3.68146340 4.64278399 6.05298490 6.88050009 7.33171542 8.66071511 8.86123195 9.03704679 9.33786774 10.25320463 6 B2g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623 2.96764404 3.40559375 4.90910785 7.69714619 8.15270029 8.79153530 8.90255703 9.85633124 12.32400072 18.01522682 26.63325164 7 B3g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623 2.96764404 3.40559375 4.90910785 7.69714619 8.15270029 8.79153530 8.90255703 9.85633124 12.32400072 18.01522682 26.63325164 8 Au 1.12955116 3.10545686 3.68146340 7.33171542 8.66071511 9.33786774 10.25320463 11.84411687 E(LUMO) : 0.14566912 au (symmetry 7) - E(HOMO) : -0.60799399 au (symmetry 2) ------------------------------------------ gap : 0.75366310 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.631 0.352 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.988125099784 @ Nuclear repulsion: 23.333333333333 @ Electronic energy: -132.321458433118 @ Final gradient norm: 0.000000806119 Date and time (Linux) : Fri Jan 24 07:45:28 2020 Host name : nazare116 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0109 0.0021 -0.0879 -0.0022 0.0000 0.1659 2 N :s 0.0087 0.6492 0.2345 -0.0886 0.0158 0.0000 1.0246 3 N :s 0.0005 0.0088 -0.0283 0.8111 0.2545 -0.0000 -1.9696 4 N :s -0.0051 -0.0857 0.0549 0.1867 0.1527 0.0000 1.1141 5 N :s -0.0035 -0.1244 0.2047 -3.1708 -0.3314 0.0000 3.4271 6 N :pz -0.0090 -0.3430 0.7017 0.1549 -0.1740 0.0000 -0.0718 7 N :pz 0.0047 0.0036 -0.0050 -0.1784 0.5780 0.0000 -0.3390 8 N :pz 0.0044 0.0974 -0.0877 0.7938 -2.7914 -0.0000 2.0132 9 N :pz 0.0022 0.0713 -0.0686 -0.1062 1.8718 0.0000 -1.2525 10 N :dxx -0.0006 -0.0004 0.0016 0.0308 0.0051 0.0787 -0.0721 11 N :dyy -0.0006 -0.0004 0.0016 0.0308 0.0051 -0.0787 -0.0721 12 N :dzz -0.0009 0.0044 -0.0021 0.0227 -0.0061 -0.0000 0.0025 13 N :dxx 0.0004 -0.0072 0.0032 0.0450 -0.0118 -0.3467 -0.0709 14 N :dyy 0.0004 -0.0072 0.0032 0.0450 -0.0118 0.3467 -0.0709 15 N :dzz 0.0029 0.0180 -0.0220 0.1087 0.1106 0.0000 -0.4357 16 N :dxx 0.0002 -0.0004 -0.0109 0.5897 0.1767 0.3288 -1.3018 17 N :dyy 0.0002 -0.0004 -0.0109 0.5897 0.1767 -0.3288 -1.3018 18 N :dzz 0.0003 0.0088 -0.0174 0.5875 -0.0247 -0.0000 -0.5156 19 N :fxxz -0.0002 -0.0003 0.0000 -0.0068 0.0163 -0.0021 -0.0053 20 N :fyyz -0.0002 -0.0003 0.0000 -0.0068 0.0163 0.0021 -0.0053 21 N :fzzz -0.0002 -0.0021 0.0014 -0.0063 0.0138 -0.0000 -0.0019 22 N :fxxz -0.0000 -0.0027 0.0018 -0.0842 0.2834 0.0015 -0.1608 23 N :fyyz -0.0000 -0.0027 0.0018 -0.0842 0.2834 -0.0015 -0.1608 24 N :fzzz -0.0003 -0.0058 0.0038 -0.0835 0.3263 0.0000 -0.2746 25 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 0.0330 -0.0254 26 N :g500 -0.0002 0.0008 -0.0004 0.0195 0.0063 -0.0000 -0.0509 27 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 0.0337 -0.0287 28 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 -0.0330 -0.0254 29 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 -0.0337 -0.0287 30 N :g500 -0.0003 -0.0001 0.0005 0.0037 -0.0062 -0.0000 0.0139 Orbital 8 9 10 11 12 13 1 N :s -0.1534 -0.0711 -0.0000 0.1959 0.0000 -0.3502 2 N :s -0.8971 -0.3262 -0.0000 0.4745 0.0000 -0.8139 3 N :s 0.8883 0.2357 0.0000 -4.3286 -0.0000 3.4758 4 N :s -1.9694 -3.1994 -0.0000 5.2122 0.0000 -6.4511 5 N :s -1.4645 0.7003 -0.0000 2.5415 0.0000 -1.8473 6 N :pz -0.5139 0.3616 -0.0000 0.0205 0.0000 0.3120 7 N :pz -0.9338 2.9385 0.0000 -0.4028 0.0000 -0.4656 8 N :pz 4.6639 -11.4696 0.0000 3.2083 -0.0000 2.8611 9 N :pz -1.2955 -0.1662 -0.0000 -1.1313 -0.0000 -0.7351 10 N :dxx 0.0277 -0.0131 -0.1096 -0.1164 0.1582 0.1168 11 N :dyy 0.0277 -0.0131 0.1096 -0.1164 -0.1582 0.1168 12 N :dzz 0.0863 0.1430 0.0000 0.0355 -0.0000 0.1994 13 N :dxx 0.1286 0.2180 0.7186 -0.0078 -1.0949 0.4328 14 N :dyy 0.1286 0.2180 -0.7186 -0.0078 1.0949 0.4328 15 N :dzz -0.1822 -0.8345 -0.0000 -1.5123 -0.0000 -0.3857 16 N :dxx 0.3571 -0.3885 -0.1997 -1.3501 0.2101 0.7904 17 N :dyy 0.3571 -0.3885 0.1997 -1.3501 -0.2101 0.7904 18 N :dzz 1.3471 1.6715 0.0000 -0.1589 -0.0000 1.6148 19 N :fxxz -0.0284 0.0610 0.0239 -0.0152 0.0236 -0.0304 20 N :fyyz -0.0284 0.0610 -0.0239 -0.0152 -0.0236 -0.0304 21 N :fzzz -0.0172 0.0967 0.0000 0.0179 0.0000 -0.0056 22 N :fxxz -0.4492 1.3556 -0.2538 -0.2957 -0.2006 -0.3514 23 N :fyyz -0.4492 1.3556 0.2538 -0.2957 0.2006 -0.3514 24 N :fzzz -0.5844 1.2159 -0.0000 -0.6647 0.0000 -0.6003 25 N :g500 0.0064 -0.0131 -0.0525 -0.0534 0.0758 0.0299 26 N :g500 0.0127 -0.0262 0.0000 -0.1067 -0.0000 0.0599 27 N :g500 0.0296 0.0516 -0.0584 -0.0370 0.0667 0.1011 28 N :g500 0.0064 -0.0131 0.0525 -0.0534 -0.0758 0.0299 29 N :g500 0.0296 0.0516 0.0584 -0.0370 -0.0667 0.1011 30 N :g500 0.0372 0.0864 0.0000 0.0675 -0.0000 0.0939 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077 2 N :px -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482 3 N :px -0.0218 -3.3106 2.0431 -9.0861 0.0000 -1.0337 -9.0708 4 N :px -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996 5 N :dxz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040 6 N :dxz -0.0233 -0.0329 -0.6884 -0.2308 -0.0000 2.0971 0.1269 7 N :dxz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144 8 N :fxxx 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754 9 N :fxyy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754 10 N :fxzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832 11 N :fxxx -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414 12 N :fxyy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414 13 N :fxzz 0.0052 0.3561 -0.2087 1.0421 -0.0000 0.0252 1.2213 14 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024 15 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024 16 N :g500 -0.0010 0.0050 0.0681 0.0180 0.0000 -0.1530 -0.0048 Orbital 8 9 10 11 1 N :px 0.1641 0.0000 -1.0885 -3.9360 2 N :px 0.4431 -0.0000 0.4116 0.4679 3 N :px -0.7814 -0.0000 0.4279 5.3033 4 N :px -0.0585 0.0000 0.2709 0.7737 5 N :dxz 0.1391 -0.0000 -0.9884 0.6495 6 N :dxz -1.0750 0.0000 4.0156 -2.4589 7 N :dxz 0.5978 -0.0000 -0.4544 0.2319 8 N :fxxx -0.0082 0.0088 -0.0339 0.1540 9 N :fxyy -0.0082 -0.0265 -0.0339 0.1540 10 N :fxzz 0.0724 0.0000 0.2119 0.0603 11 N :fxxx 0.2749 -0.0210 0.0074 -0.5277 12 N :fxyy 0.2749 0.0630 0.0074 -0.5277 13 N :fxzz -0.5029 0.0000 -0.0458 -0.5093 14 N :g500 0.0558 -0.1312 -0.2940 0.2361 15 N :g500 0.0558 0.3937 -0.2940 0.2361 16 N :g500 0.0532 -0.0000 -0.5308 0.2596 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077 2 N :py -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482 3 N :py -0.0218 -3.3106 2.0431 -9.0861 -0.0000 -1.0337 -9.0708 4 N :py -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996 5 N :dyz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040 6 N :dyz -0.0233 -0.0329 -0.6884 -0.2308 0.0000 2.0971 0.1269 7 N :dyz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144 8 N :fxxy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754 9 N :fyyy 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754 10 N :fyzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832 11 N :fxxy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414 12 N :fyyy -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414 13 N :fyzz 0.0052 0.3561 -0.2087 1.0421 0.0000 0.0252 1.2213 14 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024 15 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024 16 N :g500 -0.0010 0.0050 0.0681 0.0180 -0.0000 -0.1530 -0.0048 Orbital 8 9 10 11 1 N :py 0.1641 0.0000 -1.0885 -3.9360 2 N :py 0.4431 -0.0000 0.4116 0.4679 3 N :py -0.7814 -0.0000 0.4279 5.3033 4 N :py -0.0585 -0.0000 0.2709 0.7737 5 N :dyz 0.1391 0.0000 -0.9884 0.6495 6 N :dyz -1.0750 -0.0000 4.0156 -2.4589 7 N :dyz 0.5978 0.0000 -0.4544 0.2319 8 N :fxxy -0.0082 -0.0265 -0.0339 0.1540 9 N :fyyy -0.0082 0.0088 -0.0339 0.1540 10 N :fyzz 0.0724 0.0000 0.2119 0.0603 11 N :fxxy 0.2749 0.0630 0.0074 -0.5277 12 N :fyyy 0.2749 -0.0210 0.0074 -0.5277 13 N :fyzz -0.5029 -0.0000 -0.0458 -0.5093 14 N :g500 0.0558 0.3937 -0.2940 0.2361 15 N :g500 0.0558 -0.1312 -0.2940 0.2361 16 N :g500 0.0532 0.0000 -0.5308 0.2596 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1573 -0.2192 -0.3163 0.0000 0.1430 2.3966 0.9034 2 N :dxy -0.6933 1.4371 2.1899 -0.0000 -0.7725 -9.1618 -3.2346 3 N :dxy 0.6576 -0.3994 -0.4203 0.0000 0.1094 0.6770 0.2400 4 N :fxyz -0.0043 0.0479 -0.0472 -0.0000 -0.2548 -0.2939 0.7441 5 N :fxyz 0.0029 -0.5076 0.4013 -0.0000 0.1541 0.0722 -0.3464 6 N :g500 0.0661 -0.1051 -0.1517 0.1999 0.0049 0.9533 0.2871 7 N :g500 0.0661 -0.1051 -0.1517 -0.1999 0.0049 0.9533 0.2871 8 N :g500 0.0675 -0.1169 -0.1333 0.0000 0.4413 0.8565 0.4845 Orbital 8 1 N :dxy -2.1347 2 N :dxy 13.2682 3 N :dxy -0.6801 4 N :fxyz -0.0649 5 N :fxyz 0.0628 6 N :g500 -1.4837 7 N :g500 -1.4837 8 N :g500 -1.4581 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0025 0.0171 -0.1015 -0.0011 -0.0000 0.1341 2 N :s 0.0071 0.6335 -0.1697 -0.3194 0.4395 -0.0000 0.6151 3 N :s 0.0011 0.0055 0.0614 1.2735 0.5982 0.0000 -1.0942 4 N :s -0.0029 0.0364 -3.7598 2.7273 -5.3728 -0.0000 -9.8404 5 N :s -0.0045 0.0186 -7.4491 -23.2718 -13.3684 -0.0000 5.9183 6 N :pz -0.0080 0.3243 -0.0449 0.1789 -0.4516 -0.0000 0.8428 7 N :pz 0.0049 0.0015 -0.5858 0.2452 -0.8574 -0.0000 -1.6205 8 N :pz 0.0011 -0.0606 5.1691 -0.7601 8.0737 0.0000 13.0583 9 N :pz 0.0023 -0.0224 4.0761 6.3626 5.0050 0.0000 -0.1282 10 N :dxx -0.0005 0.0020 -0.0033 0.0377 0.0176 0.0791 -0.0431 11 N :dyy -0.0005 0.0020 -0.0033 0.0377 0.0176 -0.0791 -0.0431 12 N :dzz -0.0008 0.0012 -0.0151 0.0337 -0.0217 0.0000 -0.0552 13 N :dxx 0.0006 -0.0000 0.0053 0.0773 0.0549 -0.3599 -0.0633 14 N :dyy 0.0006 -0.0000 0.0053 0.0773 0.0549 0.3599 -0.0633 15 N :dzz 0.0022 -0.0055 -0.0715 0.1389 -0.0920 0.0000 -0.3107 16 N :dxx 0.0005 0.0066 -0.0193 1.4539 0.5226 0.5698 -1.3684 17 N :dyy 0.0005 0.0066 -0.0193 1.4539 0.5226 -0.5698 -1.3684 18 N :dzz 0.0007 0.0055 -1.1907 1.2714 -1.6566 -0.0000 -3.6571 19 N :fxxz -0.0002 0.0004 -0.0110 0.0058 -0.0163 0.0046 -0.0341 20 N :fyyz -0.0002 0.0004 -0.0110 0.0058 -0.0163 -0.0046 -0.0341 22 N :fxxz 0.0001 0.0041 -0.3016 0.0863 -0.4569 -0.0298 -0.7910 23 N :fyyz 0.0001 0.0041 -0.3016 0.0863 -0.4569 0.0298 -0.7910 24 N :fzzz 0.0001 0.0035 -0.1665 0.0951 -0.2291 -0.0000 -0.4986 25 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 0.0316 -0.0100 26 N :g500 -0.0002 0.0007 0.0030 0.0272 0.0170 -0.0000 -0.0199 27 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 0.0367 -0.0273 28 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 -0.0316 -0.0100 29 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 -0.0367 -0.0273 30 N :g500 -0.0003 0.0006 -0.0186 0.0108 -0.0265 -0.0000 -0.0511 Orbital 8 9 10 11 12 1 N :s 0.1897 -0.0692 0.0000 0.3766 -0.0816 2 N :s 1.2827 -0.2465 0.0000 0.7944 -0.2955 3 N :s -2.9044 -0.5535 -0.0000 -7.1361 0.7934 4 N :s 7.8689 22.1273 0.0000 11.8546 -3.1109 5 N :s 23.2840 6.9951 0.0000 17.4814 3.2441 6 N :pz -0.4671 0.8507 0.0000 0.1051 -0.0602 7 N :pz 0.6140 4.6913 0.0000 -0.7367 -1.5510 8 N :pz -8.6724 -34.9117 -0.0000 -0.6605 5.2598 9 N :pz -6.3424 -3.6269 -0.0000 -3.9066 -0.8047 10 N :dxx -0.0705 0.0107 -0.1304 -0.1738 0.0093 11 N :dyy -0.0705 0.0107 0.1304 -0.1738 0.0093 12 N :dzz -0.0382 0.0687 -0.0000 -0.1547 0.0759 13 N :dxx -0.1973 -0.0903 1.0042 -0.5043 0.1963 14 N :dyy -0.1973 -0.0903 -1.0042 -0.5043 0.1963 15 N :dzz -0.1508 0.5555 0.0000 -0.6980 -0.1925 16 N :dxx -2.2624 0.4122 -0.5039 -2.8522 -0.5128 17 N :dyy -2.2624 0.4122 0.5039 -2.8522 -0.5128 18 N :dzz 0.5391 5.6740 0.0000 -1.5450 -0.4712 19 N :fxxz 0.0098 0.0922 -0.0211 -0.0155 -0.0497 20 N :fyyz 0.0098 0.0922 0.0211 -0.0155 -0.0497 21 N :fzzz 0.0013 -0.0213 0.0000 0.0069 0.0067 22 N :fxxz 0.3800 2.2480 0.2752 -0.2475 0.0020 23 N :fyyz 0.3800 2.2480 -0.2752 -0.2475 0.0020 24 N :fzzz 0.1363 1.4094 0.0000 -0.3493 -0.6798 25 N :g500 -0.0308 -0.0096 -0.0596 -0.0671 -0.0019 26 N :g500 -0.0615 -0.0192 -0.0000 -0.1341 -0.0037 27 N :g500 -0.0349 0.0177 -0.0824 -0.1039 0.0272 28 N :g500 -0.0308 -0.0096 0.0596 -0.0671 -0.0019 29 N :g500 -0.0349 0.0177 0.0824 -0.1039 0.0272 30 N :g500 0.0102 0.1119 0.0000 -0.0488 0.0326 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991 2 N :px 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988 3 N :px -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523 4 N :px 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687 5 N :dxz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596 6 N :dxz 0.0264 0.0794 0.3563 0.2232 0.0000 -0.7801 -0.3480 7 N :dxz -0.0307 -0.3229 -2.6238 -2.4759 -0.0000 2.6321 2.1434 8 N :fxxx 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916 9 N :fxyy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916 10 N :fxzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994 11 N :fxxx 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036 12 N :fxyy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036 13 N :fxzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266 14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273 15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273 16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 -0.0000 0.1608 0.0892 Orbital 8 9 10 1 N :px -0.0798 1.7678 0.0000 2 N :px -0.1515 -0.1715 -0.0000 3 N :px -1.8788 -0.5764 0.0000 4 N :px -0.6113 0.2082 -0.0000 5 N :dxz 0.2571 -0.5486 0.0000 6 N :dxz 0.2625 1.7593 -0.0000 7 N :dxz 2.0054 -1.5650 0.0000 8 N :fxxx -0.0166 -0.0062 0.0119 9 N :fxyy -0.0166 -0.0062 -0.0356 10 N :fxzz 0.0284 -0.0617 -0.0000 11 N :fxxx 0.0518 0.1093 0.0286 12 N :fxyy 0.0518 0.1093 -0.0857 13 N :fxzz -1.2730 1.0176 -0.0000 14 N :g500 0.1474 -0.1070 -0.1669 15 N :g500 0.1474 -0.1070 0.5006 16 N :g500 0.1912 -0.6075 0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991 2 N :py 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988 3 N :py -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523 4 N :py 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687 5 N :dyz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596 6 N :dyz 0.0264 0.0794 0.3563 0.2232 -0.0000 -0.7801 -0.3480 7 N :dyz -0.0307 -0.3229 -2.6238 -2.4759 0.0000 2.6321 2.1434 8 N :fxxy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916 9 N :fyyy 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916 10 N :fyzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994 11 N :fxxy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036 12 N :fyyy 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036 13 N :fyzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266 14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273 15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273 16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 0.0000 0.1608 0.0892 Orbital 8 9 10 1 N :py -0.0798 1.7678 0.0000 2 N :py -0.1515 -0.1715 -0.0000 3 N :py -1.8788 -0.5764 0.0000 4 N :py -0.6113 0.2082 -0.0000 5 N :dyz 0.2571 -0.5486 0.0000 6 N :dyz 0.2625 1.7593 -0.0000 7 N :dyz 2.0054 -1.5650 0.0000 8 N :fxxy -0.0166 -0.0062 -0.0356 9 N :fyyy -0.0166 -0.0062 0.0119 10 N :fyzz 0.0284 -0.0617 0.0000 11 N :fxxy 0.0518 0.1093 -0.0857 12 N :fyyy 0.0518 0.1093 0.0286 13 N :fyzz -1.2730 1.0176 -0.0000 14 N :g500 0.1474 -0.1070 0.5006 15 N :g500 0.1474 -0.1070 -0.1669 16 N :g500 0.1912 -0.6075 0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1581 -0.2607 0.0640 0.0000 1.1473 0.7496 0.1895 2 N :dxy -0.7198 2.0084 -0.7455 -0.0000 -3.9107 -1.4289 1.7614 3 N :dxy 1.1397 -1.0077 -0.3661 0.0000 0.7968 0.0568 -0.1183 4 N :fxyz 0.0091 -0.0421 -0.0905 -0.0000 0.3723 -0.7057 0.3631 5 N :fxyz -0.0596 0.5505 1.2347 0.0000 -0.8198 0.5104 0.3754 6 N :g500 0.0632 -0.1192 0.0262 0.2087 0.3300 0.0943 -0.1991 7 N :g500 0.0632 -0.1192 0.0262 -0.2087 0.3300 0.0943 -0.1991 8 N :g500 0.0735 -0.1647 0.0098 0.0000 0.9171 0.1512 -0.7618 Orbital 8 1 N :dxy -3.5632 2 N :dxy 18.3105 3 N :dxy -1.1945 4 N :fxyz 0.0221 5 N :fxyz -0.4612 6 N :g500 -1.9725 7 N :g500 -1.9725 8 N :g500 -1.7041 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Fri Jan 24 07:45:28 2020 Host name : nazare116 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 : -109.4672371624681233 Iter. 1: Coupled cluster CC2 energy : -109.4668698143465804 Iter. 2: Coupled cluster CC2 energy : -109.4740366652741983 Iter. 3: Coupled cluster CC2 energy : -109.4753110498352981 Iter. 4: Coupled cluster CC2 energy : -109.4752186886725696 Iter. 5: Coupled cluster CC2 energy : -109.4752149965612631 Iter. 6: Coupled cluster CC2 energy : -109.4752181156553945 Iter. 7: Coupled cluster CC2 energy : -109.4752180450133210 Iter. 8: Coupled cluster CC2 energy : -109.4752179708492008 Iter. 9: Coupled cluster CC2 energy : -109.4752179531298282 Iter. 10: Coupled cluster CC2 energy : -109.4752179579396625 CC2 energy converged to within 0.10D-07 is -109.475217957940 Final 2-norm of the CC vector function: 2.00933215D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9881250998 Total MP2 energy: -109.4672371625 Total CC2 energy: -109.4752179579 +--------------------------------------------+ ! 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. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5806920571 15.8014346732 2 0.6802093120 18.5094369312 3 0.6934130136 18.8687279281 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.894525900847938 @@ 1 2 -108.795008645970654 @@ 1 3 -108.781804944381477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3663 % Double Excitation Contribution : 5.6337 % ||T1||/||T2|| : 4.0927 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 | | 0.956826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.047732 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101226 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194285 Printed all double excitations greater than 0.047471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7984 % Double Excitation Contribution : 4.2016 % ||T1||/||T2|| : 4.7750 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 | | 0.790510 | | 2 2 | 1 1 | 82 | | -0.356350 | | 3 3 | 1 1 | 97 | | -0.356350 | | 5 5 | 1 2 | 140 | | 0.255621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.049690 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.074303 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.074303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1308 % Double Excitation Contribution : 2.8692 % ||T1||/||T2|| : 5.8183 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 | | 0.693565 | | 3 3 | 1 1 | 97 | | -0.693565 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.041320 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.041320 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.044272 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.044272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033877 -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5442418605 14.8095743687 2 0.6632510781 18.0479799137 3 0.6744117522 18.3516773039 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.930976097459052 @@ 1 2 -108.811966879846665 @@ 1 3 -108.800806205774947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2965 % Double Excitation Contribution (+/-): 0.5933 % / 1.1102 % ||T1||/||T2|| : 7.5963 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 | | 0.966129 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.034904 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.034904 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.047088 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.047088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6825 % Double Excitation Contribution (+/-): 0.4318 % / 0.8857 % ||T1||/||T2|| : 8.6546 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 | | -0.784744 | | 2 2 | 1 1 | 82 | | -0.257580 | | 3 3 | 1 1 | 97 | | -0.257580 | | 5 5 | 1 2 | 140 | | -0.460339 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.032672 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.032672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8734 % Double Excitation Contribution (+/-): 0.4101 % / 0.7165 % ||T1||/||T2|| : 9.3684 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 | | -0.437437 | | 2 2 | 1 1 | 82 | | 0.615952 | | 3 3 | 1 1 | 97 | | 0.615952 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025670 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.021307 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.021307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021228 ******************************************************************************* -------------------------- 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. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5113720776 13.9151420785 2 0.6269449567 17.0600400945 3 0.6363529482 17.3160445665 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.963845880315617 @@ 2 2 -108.848273001267188 @@ 2 3 -108.838865009744211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4106 % Double Excitation Contribution : 7.5894 % ||T1||/||T2|| : 3.4894 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 | | 0.938897 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.056036 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.149296 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.119113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2547 % Double Excitation Contribution : 3.7453 % ||T1||/||T2|| : 5.0695 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 | | 0.808292 | | 2 1 | 1 3 | 31 | | -0.541100 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058139 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.042308 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.050991 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.054387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2363 % Double Excitation Contribution : 4.7637 % ||T1||/||T2|| : 4.4713 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 | | 0.567379 | | 2 1 | 1 3 | 31 | | 0.784780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048408 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.079643 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.077287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043652 ******************************************************************************* -------------------------- 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. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4194032378 11.4125426426 2 0.6053278727 16.4718093158 3 0.6357202140 17.2988269944 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.055814720140916 @@ 2 2 -108.869890085284638 @@ 2 3 -108.839497743893602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3984 % Double Excitation Contribution (+/-): 0.4139 % / 1.1877 % ||T1||/||T2|| : 7.8382 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 | | 0.959966 | | 6 5 | 2 2 | 98 | | -0.227178 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038986 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.038858 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8039 % Double Excitation Contribution (+/-): 0.4046 % / 0.7914 % ||T1||/||T2|| : 9.0889 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 | | 0.810838 | | 2 1 | 1 3 | 31 | | -0.544277 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.028962 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028307 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.026725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3278 % Double Excitation Contribution (+/-): 0.4756 % / 1.1967 % ||T1||/||T2|| : 7.6681 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 | | 0.539229 | | 2 1 | 1 3 | 31 | | 0.820468 | +-----------------------------------------------------------------------------+ | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.030151 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039065 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.040353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025863 ******************************************************************************* -------------------------- 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. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5113720776 13.9151420785 2 0.6269449567 17.0600400945 3 0.6363529482 17.3160445665 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.963845880315617 @@ 3 2 -108.848273001267231 @@ 3 3 -108.838865009744296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4106 % Double Excitation Contribution : 7.5894 % ||T1||/||T2|| : 3.4894 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 | | 0.938897 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.119113 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.149296 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.056036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2547 % Double Excitation Contribution : 3.7453 % ||T1||/||T2|| : 5.0695 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 | | 0.808292 | | 3 1 | 1 3 | 31 | | -0.541100 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.042308 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058139 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.054387 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.050991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2363 % Double Excitation Contribution : 4.7637 % ||T1||/||T2|| : 4.4713 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 | | 0.567379 | | 3 1 | 1 3 | 31 | | 0.784780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048408 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077287 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.079643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043652 ******************************************************************************* -------------------------- 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. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4194032378 11.4125426426 2 0.6053278727 16.4718093158 3 0.6357202140 17.2988269944 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.055814720140901 @@ 3 2 -108.869890085284680 @@ 3 3 -108.839497743893688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3984 % Double Excitation Contribution (+/-): 0.4139 % / 1.1877 % ||T1||/||T2|| : 7.8382 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 | | 0.959966 | | 7 5 | 2 2 | 98 | | -0.227178 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052932 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.038986 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.038858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8039 % Double Excitation Contribution (+/-): 0.4046 % / 0.7914 % ||T1||/||T2|| : 9.0889 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 | | 0.810838 | | 3 1 | 1 3 | 31 | | -0.544277 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.028962 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.026725 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.028307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3278 % Double Excitation Contribution (+/-): 0.4756 % / 1.1967 % ||T1||/||T2|| : 7.6681 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 | | 0.539229 | | 3 1 | 1 3 | 31 | | 0.820468 | +-----------------------------------------------------------------------------+ | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.030151 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.040353 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.039065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025863 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6934133111 18.8687360234 2 0.6984899982 19.0068797080 3 0.9683820923 26.3510171744 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.781804646886854 @@ 4 2 -108.776727959734288 @@ 4 3 -108.506835865683016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6863 % Double Excitation Contribution : 3.3137 % ||T1||/||T2|| : 5.4017 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 | | 0.691976 | | 3 2 | 1 1 | 25 | | 0.691976 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041995 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040459 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040459 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8882 % Double Excitation Contribution : 3.1118 % ||T1||/||T2|| : 5.5800 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 | | 0.692751 | | 3 2 | 1 1 | 25 | | -0.692751 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037473 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037473 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037473 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8198 % Double Excitation Contribution : 5.1802 % ||T1||/||T2|| : 4.2783 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 | | 0.972720 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.053748 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.090715 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.090715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6864759796 18.6799616328 2 0.6989940766 19.0205963779 3 0.9626574642 26.1952421197 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.788741978304671 @@ 4 2 -108.776223881374364 @@ 4 3 -108.512560493784179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0733 % Double Excitation Contribution (+/-): 0.2256 % / 0.7011 % ||T1||/||T2|| : 10.3395 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 | | 0.699614 | | 3 2 | 1 1 | 25 | | 0.699614 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003993 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003993 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006155 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004846 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006728 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004404 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004776 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010139 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.004689 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008546 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004846 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006728 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.004404 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006155 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | 0.004618 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008053 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.009267 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008053 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004618 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006451 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010186 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004776 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010139 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008546 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004689 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006451 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010186 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.008377 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.012354 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009191 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010023 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007303 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.008486 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008482 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011510 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.004071 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.004227 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.003936 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.007698 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004636 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.003949 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017121 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004916 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008170 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | 0.004452 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004203 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005089 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006628 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004324 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016345 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010434 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008735 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016345 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008735 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008482 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011510 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004071 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.004227 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.003936 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007698 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004636 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.003949 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004452 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004203 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005089 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006628 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004324 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017121 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004916 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008170 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008377 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.012354 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009191 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010023 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007303 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008486 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010434 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005376 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008945 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004551 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005376 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008945 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004551 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.006593 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.009232 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.004901 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.012479 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004685 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004704 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.015157 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005331 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004354 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.005259 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.004475 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.004233 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005286 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.012479 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004685 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.006593 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.004901 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.004475 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.004233 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.005259 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009232 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.015157 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005331 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005286 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004354 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.003851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9711 % Double Excitation Contribution (+/-): 0.2355 % / 0.7934 % ||T1||/||T2|| : 9.8078 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 | | 0.700209 | | 3 2 | 1 1 | 25 | | -0.700209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006648 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006242 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006242 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004874 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.010290 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004735 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008760 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006242 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006242 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004671 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.009081 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | 0.005466 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.004671 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | 0.005466 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.004671 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.004959 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006549 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.004959 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004671 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006512 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010315 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004874 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010290 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008760 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004735 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006512 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010315 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008546 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.012563 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009268 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010142 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007372 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008572 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.008591 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.011661 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004115 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004280 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007773 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004679 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019732 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.004979 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008373 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004504 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004253 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005150 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006694 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004361 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.018169 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011679 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008500 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018169 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008500 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008591 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011661 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004115 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.004280 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007773 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004679 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004504 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004253 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005150 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006694 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004361 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019732 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004979 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008373 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008546 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.012563 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009268 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010142 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007372 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008572 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011679 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005416 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.009079 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004595 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005416 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.009079 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004595 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.008033 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010362 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007643 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.012588 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004705 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005418 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.016972 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.006001 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | 0.004331 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.005306 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | -0.004502 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | 0.004271 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.006029 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.012588 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004705 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.008033 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.007643 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.004502 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.004271 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.005306 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.010362 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.016972 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006001 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006029 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004331 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.004057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3525 % Double Excitation Contribution (+/-): 0.5011 % / 1.1464 % ||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 | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.988687 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.034167 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.034167 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.045384 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.045384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025671 ******************************************************************************* -------------------------- 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 0.3929116560 10.6916700313 2 0.5649069470 15.3718999767 3 0.5934854483 16.1495605559 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.082306301965033 @@ 5 2 -108.910311010977566 @@ 5 3 -108.881732509668197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6900 % Double Excitation Contribution : 2.3100 % ||T1||/||T2|| : 6.5030 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 | | 0.682137 | | 7 3 | 1 1 | 101 | | -0.682137 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032423 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9372 % Double Excitation Contribution : 3.0628 % ||T1||/||T2|| : 5.6259 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 | | -0.323315 | | 5 1 | 1 3 | 57 | | 0.215019 | | 6 2 | 1 1 | 85 | | 0.620777 | | 7 3 | 1 1 | 101 | | 0.620777 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.015764 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.009785 | | 5 1 1 1 | 28 2 3 3 | 84 56 | 9434 | -0.014255 | | 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | -0.010632 | | 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | 0.009870 | | 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | 0.008641 | | 5 1 1 1 | 17 6 2 3 | 45 60 | 10075 | -0.007561 | | 6 1 2 1 | 2 2 1 3 | 86 56 | 9436 | 0.007139 | | 6 1 2 1 | 15 2 1 3 | 99 56 | 9449 | -0.014255 | | 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | 0.008641 | | 7 1 3 1 | 1 2 1 3 | 101 56 | 9451 | 0.007139 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.012673 | | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.029792 | | 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.013895 | | 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.010037 | | 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | -0.023682 | | 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.010882 | | 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.016310 | | 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | -0.018187 | | 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | 0.012673 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.018453 | | 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | 0.007095 | | 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | -0.009963 | | 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.010468 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.020033 | | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.017478 | | 1 2 5 2 | 4 2 2 1 | 147 83 | 14087 | -0.008905 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.011976 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.023793 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.007232 | | 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | -0.007784 | | 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | -0.022897 | | 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | 0.015063 | | 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.009031 | | 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | -0.007476 | | 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007269 | | 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | 0.008620 | | 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | -0.009963 | | 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | 0.016310 | | 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.010468 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.018453 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.020033 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.017478 | | 6 3 2 3 | 15 3 1 1 | 99 99 | 16759 | -0.008905 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.023793 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.007232 | | 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | -0.007784 | | 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | 0.007095 | | 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | -0.010037 | | 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | -0.023682 | | 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.010882 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.011976 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.029792 | | 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.013895 | | 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | -0.018187 | | 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | 0.012673 | | 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | -0.022897 | | 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | 0.015063 | | 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | 0.009031 | | 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.007476 | | 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | -0.007269 | | 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.008620 | | 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | 0.015149 | | 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | -0.007665 | | 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | -0.010602 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.015601 | | 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | -0.008922 | | 7 5 3 5 | 9 2 1 2 | 109 141 | 23909 | -0.008037 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.024548 | | 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | 0.015149 | | 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | -0.007665 | | 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | -0.010602 | | 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008424 | | 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008511 | | 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008511 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.030684 | | 6 2 1 1 | 2 3 3 3 | 34 33 | 32072 | -0.008662 | | 6 2 1 1 | 15 4 2 3 | 31 34 | 32183 | -0.009975 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.029970 | | 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | -0.010389 | | 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | 0.007127 | | 2 2 5 1 | 12 2 1 3 | 96 32 | 32020 | -0.007231 | | 5 1 2 2 | 16 3 1 1 | 64 48 | 33812 | 0.007543 | | 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | -0.007376 | | 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.011400 | | 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | -0.007376 | | 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.011400 | | 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.011517 | | 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | 0.007696 | | 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008424 | | 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008511 | | 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008511 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.030684 | | 7 3 1 1 | 2 3 3 3 | 34 33 | 44840 | -0.008662 | | 7 3 1 1 | 15 4 2 3 | 31 34 | 44951 | -0.009975 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.029970 | | 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | -0.010389 | | 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | 0.007127 | | 3 3 5 1 | 5 2 2 3 | 104 32 | 44796 | -0.007231 | | 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.011400 | | 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | -0.007376 | | 8 1 2 3 | 8 3 1 1 | 56 56 | 47484 | 0.007543 | | 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | 0.007376 | | 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.011400 | | 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.011517 | | 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.007696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1984 % Double Excitation Contribution : 5.8016 % ||T1||/||T2|| : 4.0295 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 | | 0.922550 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.054524 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099572 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048173 ******************************************************************************* -------------------------- 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 0.2946223493 8.0170819442 2 0.3353839581 9.1262617405 3 0.5738712258 15.6158304115 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.180595608620024 @@ 5 2 -109.139833999886093 @@ 5 3 -108.901346732167951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.1619 % / 0.3477 % ||T1||/||T2|| : 13.9726 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 | | 0.674220 | | 7 3 | 1 1 | 101 | | 0.674220 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003437 | | 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.002901 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003436 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003437 | | 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.002901 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003436 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.003515 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007155 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008768 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003839 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006512 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.002967 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003720 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003100 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010698 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004627 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.002894 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003100 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.002967 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003720 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004627 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003671 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003132 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008768 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008967 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003839 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004072 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006512 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005655 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010698 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.003515 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007155 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006468 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005562 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.002894 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003297 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003150 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.002992 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003150 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.002992 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003645 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007608 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004230 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003699 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007608 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004230 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003699 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005172 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003182 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004118 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003015 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002974 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003193 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003331 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005172 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003182 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004219 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004455 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003169 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007438 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002942 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007505 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005440 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006322 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003730 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003180 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007505 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005440 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003148 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003645 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007608 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004230 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003699 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007608 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004230 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003699 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004118 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003015 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.002974 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003193 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003331 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005172 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003182 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005172 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003182 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007505 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005440 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004455 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003169 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006322 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003730 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003180 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004219 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007438 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.002942 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007505 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005440 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003148 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003100 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003100 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008967 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004072 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005655 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006468 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005562 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003671 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003297 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.002855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4601 % Double Excitation Contribution (+/-): 0.1313 % / 0.4086 % ||T1||/||T2|| : 13.5726 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 | | -0.679756 | | 7 3 | 1 1 | 101 | | 0.679756 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003707 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003378 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003707 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003378 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.003654 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007308 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010775 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004419 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006599 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003808 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007719 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003043 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006423 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003501 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004283 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003817 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003335 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003854 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003188 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.003245 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011023 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003003 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004240 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003093 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003188 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003808 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003501 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003245 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003003 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004240 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004283 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003335 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003854 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007982 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005101 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010775 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006774 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004419 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006599 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011023 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.003654 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007308 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007719 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003330 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003043 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006423 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003093 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003817 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003704 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007584 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004324 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003692 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003850 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003050 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004281 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003181 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003033 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003266 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003366 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004878 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003126 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.004873 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004647 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003181 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004393 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004501 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008080 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003166 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003024 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007193 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005318 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003105 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003130 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003704 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003850 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003050 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007584 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004324 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003692 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004281 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003181 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003033 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003266 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003366 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004878 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003126 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003105 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004647 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003181 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004393 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003024 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004873 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004501 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008080 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003166 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007193 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005318 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003130 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004088 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003712 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003986 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003728 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003844 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.002981 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004088 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003712 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007982 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.005101 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006774 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003986 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003330 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003728 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003844 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.002981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2585 % Double Excitation Contribution (+/-): 0.5870 % / 1.1546 % ||T1||/||T2|| : 7.5114 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 | | 0.964370 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046840 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046840 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.033266 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.033266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 ******************************************************************************* -------------------------- 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.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3422053560 9.3118814206 2 0.6703240945 18.2404464818 3 0.7548304436 20.5399812141 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.133012601946376 @@ 6 2 -108.804893863398576 @@ 6 3 -108.720387514341127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1772 % Double Excitation Contribution : 4.8228 % ||T1||/||T2|| : 4.4424 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 | | 0.951028 | | 6 1 | 2 3 | 34 | | -0.199669 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.047099 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.088555 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.110161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4216 % Double Excitation Contribution : 3.5784 % ||T1||/||T2|| : 5.1909 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 | | 0.972247 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.042629 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060540 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053799 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.052537 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2225 % Double Excitation Contribution : 6.7775 % ||T1||/||T2|| : 3.7087 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 | | 0.950386 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.114561 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.113617 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.053215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052067 ******************************************************************************* -------------------------- 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.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967944647 8.0761882091 2 0.6595351470 17.9468642843 3 0.7466895903 20.3184573259 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.178423493286317 @@ 6 2 -108.815682810963452 @@ 6 3 -108.728528367687105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7823 % Double Excitation Contribution (+/-): 0.3602 % / 0.8576 % ||T1||/||T2|| : 9.0067 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 | | 0.964704 | | 6 1 | 2 3 | 34 | | -0.226049 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.042885 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031870 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.3449 % / 0.8025 % ||T1||/||T2|| : 9.2818 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 | | 0.967236 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029291 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026247 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022910 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1969 % Double Excitation Contribution (+/-): 0.4958 % / 1.3073 % ||T1||/||T2|| : 7.3797 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 | | 0.871148 | | 6 1 | 2 3 | 34 | | 0.423382 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.032414 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.045773 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.039100 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.043846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026856 ******************************************************************************* -------------------------- 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.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3422053560 9.3118814206 2 0.6703240945 18.2404464818 3 0.7548304436 20.5399812141 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.133012601946362 @@ 7 2 -108.804893863398590 @@ 7 3 -108.720387514341240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1772 % Double Excitation Contribution : 4.8228 % ||T1||/||T2|| : 4.4424 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 | | 0.951028 | | 7 1 | 2 3 | 34 | | -0.199669 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.047099 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.110161 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.088555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4216 % Double Excitation Contribution : 3.5784 % ||T1||/||T2|| : 5.1909 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 | | 0.972247 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.042629 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.052537 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046904 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053799 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2225 % Double Excitation Contribution : 6.7775 % ||T1||/||T2|| : 3.7087 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 | | 0.950386 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.113617 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.114561 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.053215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052067 ******************************************************************************* -------------------------- 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.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967944647 8.0761882091 2 0.6595351470 17.9468642843 3 0.7466895903 20.3184573259 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.178423493286317 @@ 7 2 -108.815682810963452 @@ 7 3 -108.728528367687233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7823 % Double Excitation Contribution (+/-): 0.3602 % / 0.8576 % ||T1||/||T2|| : 9.0067 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 | | 0.964704 | | 7 1 | 2 3 | 34 | | -0.226049 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031870 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031737 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.042885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.3449 % / 0.8025 % ||T1||/||T2|| : 9.2818 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 | | 0.967236 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022910 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024713 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026247 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1969 % Double Excitation Contribution (+/-): 0.4958 % / 1.3073 % ||T1||/||T2|| : 7.3797 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 | | 0.871148 | | 7 1 | 2 3 | 34 | | 0.423382 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.039100 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.043846 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.032414 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.045773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026856 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3724898270 10.1359637962 2 0.3929116495 10.6916698548 3 0.8413506076 22.8943146386 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.102728130959875 @@ 8 2 -109.082306308452530 @@ 8 3 -108.633867350341120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0384 % Double Excitation Contribution : 1.9616 % ||T1||/||T2|| : 7.0695 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 | | 0.679920 | | 7 2 | 1 1 | 25 | | -0.679920 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007641 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007641 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008846 | | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.005908 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007856 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007628 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007208 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007877 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.005718 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.007543 | | 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.005620 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006723 | | 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.005620 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006723 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.013886 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014180 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011559 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008064 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008539 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009539 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018798 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012045 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008064 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010090 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007850 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006010 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.007543 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009539 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018798 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012044 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008064 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010090 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.013886 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014180 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011560 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008064 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008539 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007850 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006010 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007628 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007208 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007877 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.005718 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008846 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.005908 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007857 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007614 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016119 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.008847 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007630 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.016119 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.008847 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007630 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008944 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006739 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.005868 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006204 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006675 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.006993 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010938 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006496 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010938 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006496 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008786 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.005623 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008786 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.005623 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015706 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.015706 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011034 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011034 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006482 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007614 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.016119 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.008847 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007630 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016119 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.008847 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007630 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010938 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006496 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008945 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006739 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.005868 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006204 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006675 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.006993 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010938 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006496 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.015706 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008786 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.005623 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008786 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.005623 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011034 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015706 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011034 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006482 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007543 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.006588 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006357 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008064 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009160 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006655 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010378 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.006945 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006634 | | 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | -0.005658 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.007869 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007850 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006010 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008949 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005853 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.010935 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010975 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008064 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006484 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006197 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007492 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007543 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.010935 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010975 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008064 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006484 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.006945 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.007869 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007850 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.006588 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006357 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008064 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006010 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008949 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006197 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010378 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006634 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007492 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009159 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006655 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005853 | | 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | 0.005658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.005602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6900 % Double Excitation Contribution : 2.3100 % ||T1||/||T2|| : 6.5030 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 | | 0.682137 | | 7 2 | 1 1 | 25 | | 0.682137 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032423 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0508 % Double Excitation Contribution : 3.9492 % ||T1||/||T2|| : 4.9317 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 | | 0.674200 | | 7 2 | 2 1 | 26 | | 0.674088 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.042490 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.042485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039745 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353836065 9.1262521755 2 0.3715671162 10.1108555600 3 0.8336425990 22.6845690539 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.139834351390064 @@ 8 2 -109.103650841693110 @@ 8 3 -108.641575358987041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4601 % Double Excitation Contribution (+/-): 0.1313 % / 0.4086 % ||T1||/||T2|| : 13.5726 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 | | 0.679761 | | 7 2 | 1 1 | 25 | | 0.679752 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003706 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003707 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003150 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003235 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004253 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003251 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004023 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003188 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003378 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003378 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005791 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006586 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005440 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003797 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007000 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007842 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006288 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004647 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003188 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007981 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006999 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005101 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007841 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006775 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006288 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004646 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005792 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006587 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005440 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003798 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004253 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003330 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003251 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004023 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003150 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003235 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003704 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007584 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004324 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003692 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003851 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003050 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004281 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003181 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003033 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003266 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003367 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004878 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003126 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004873 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004647 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003181 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004393 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003105 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004501 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008080 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003165 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003728 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003024 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007192 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005319 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003130 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003704 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003851 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003050 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007584 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004324 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003692 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004878 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003126 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004281 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003181 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003033 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003266 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003367 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007192 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004647 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003181 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004393 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003024 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003105 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005319 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004873 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004501 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008080 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003165 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003729 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003131 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004088 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003712 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.002971 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003061 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003987 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003156 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004880 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003245 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003180 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003808 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003844 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.002981 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003003 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004240 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006281 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004061 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003502 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004088 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003712 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006281 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004061 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003244 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003808 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003844 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007982 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.002970 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005101 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003061 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006775 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003987 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.002981 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003003 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004240 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004880 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003330 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003180 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003501 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2858 % Double Excitation Contribution (+/-): 0.1625 % / 0.5517 % ||T1||/||T2|| : 11.7908 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 | | 0.684148 | | 7 2 | 1 1 | 25 | | -0.684119 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003843 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003844 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005579 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004745 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004313 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003794 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003385 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003385 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003609 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008145 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005228 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.004223 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008183 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008441 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006660 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.005159 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003950 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003948 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004313 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003794 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.008110 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.008189 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006257 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008442 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007368 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006660 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.005159 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003604 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.008144 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005228 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.004222 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003950 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003948 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005579 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003870 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004745 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003830 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004053 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004053 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015859 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004344 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004300 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008997 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.014496 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005427 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004716 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003517 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004957 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004714 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005707 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004525 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008287 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003950 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003467 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005707 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003830 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004053 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004053 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015859 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004343 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004301 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.014496 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005427 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004715 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.003517 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004714 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003467 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005707 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005707 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004954 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004525 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008288 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003950 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004313 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003794 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004506 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003474 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006340 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.003487 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004125 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003955 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003948 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004498 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003522 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006687 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004210 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003765 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004313 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003794 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006688 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004209 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003488 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003955 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003948 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008107 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006257 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004506 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007368 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004499 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006342 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003870 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004125 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003765 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003476 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.3021 % / 0.9046 % ||T1||/||T2|| : 9.0483 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 | | 0.675851 | | 7 2 | 2 1 | 26 | | 0.675692 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.004838 | | 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.004839 | | 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004421 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006298 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006658 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014504 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004448 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.017741 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005545 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.017737 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005545 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014506 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004449 | | 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004419 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018680 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006656 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009311 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006299 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006409 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.005975 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009541 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009284 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005132 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006557 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005134 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.010653 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005937 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007280 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009244 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006005 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.005487 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.005495 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.005971 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006405 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009542 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009282 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006559 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.010649 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005939 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | 0.006130 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.006442 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009246 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006008 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.005489 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.005497 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016590 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007487 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016886 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005682 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006712 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015102 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006393 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.012615 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007284 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010567 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.006152 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008020 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005551 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006504 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.011668 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006834 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.009413 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.009853 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008510 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010522 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014961 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006447 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007367 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007736 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010745 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007960 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014960 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006448 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006392 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.012611 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007287 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010571 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005554 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.006153 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008021 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.011674 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006835 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016591 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007488 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.009416 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.009857 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008512 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010525 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007371 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007740 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018687 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015108 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009316 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006508 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010748 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007963 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016892 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005683 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.004394 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 : -109.4752179579396625 Iter. 1: Coupled cluster CCSD energy : -109.4484543101595193 Iter. 2: Coupled cluster CCSD energy : -109.4592912272980101 Iter. 3: Coupled cluster CCSD energy : -109.4614492418413221 Iter. 4: Coupled cluster CCSD energy : -109.4620852813348648 Iter. 5: Coupled cluster CCSD energy : -109.4621778389222442 Iter. 6: Coupled cluster CCSD energy : -109.4621994143229813 Iter. 7: Coupled cluster CCSD energy : -109.4622031854343192 Iter. 8: Coupled cluster CCSD energy : -109.4622035516484715 Iter. 9: Coupled cluster CCSD energy : -109.4622035069518091 Iter. 10: Coupled cluster CCSD energy : -109.4622035503648334 Iter. 11: Coupled cluster CCSD energy : -109.4622035386607308 Iter. 12: Coupled cluster CCSD energy : -109.4622035453500928 CCSD energy converged to within 0.10D-07 is -109.462203545350 Final 2-norm of the CC vector function: 6.01859569D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9881250998 Total RSTAR energy: -109.4752179579 Total CCSD energy: -109.4622035454 +--------------------------------------------+ ! 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 0.5888907343 16.0245320274 2 0.6762966934 18.4029691645 3 0.6776351090 18.4393893044 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.873312811098543 @@ 1 2 -108.785906851932737 @@ 1 3 -108.784568436377015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8657 % Double Excitation Contribution : 6.1343 % ||T1||/||T2|| : 3.9117 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 | | 0.950652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.053923 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.051349 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.051349 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091173 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193769 Printed all double excitations greater than 0.049535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5186 % Double Excitation Contribution : 7.4814 % ||T1||/||T2|| : 3.5166 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 | | 0.670318 | | 2 2 | 1 1 | 82 | | -0.406250 | | 3 3 | 1 1 | 97 | | -0.406250 | | 5 5 | 1 2 | 140 | | 0.365866 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.057545 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.057545 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.086370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1168 % Double Excitation Contribution : 4.8832 % ||T1||/||T2|| : 4.4134 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 | | 0.685788 | | 3 3 | 1 1 | 97 | | -0.685788 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.052810 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.072115 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.052810 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.072115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044196 -------------------------- 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 0.5499944029 14.9661090096 2 0.6597093373 17.9516042448 3 0.6682278282 18.1834041739 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.912209142486574 @@ 1 2 -108.802494208028307 @@ 1 3 -108.793975717113639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4661 % Double Excitation Contribution (+/-): 0.3654 % / 1.1686 % ||T1||/||T2|| : 8.0120 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 | | 0.957815 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.043590 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.043590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7729 % Double Excitation Contribution (+/-): 0.3776 % / 0.8495 % ||T1||/||T2|| : 8.9717 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 | | -0.403750 | | 2 2 | 1 1 | 82 | | -0.583769 | | 3 3 | 1 1 | 97 | | -0.583769 | | 5 5 | 1 2 | 140 | | -0.305403 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.2621 % / 1.2250 % ||T1||/||T2|| : 8.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.755323 | | 2 2 | 1 1 | 82 | | 0.352272 | | 3 3 | 1 1 | 97 | | 0.352272 | | 5 5 | 1 2 | 140 | | -0.383719 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.029992 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.029992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024389 ******************************************************************************* -------------------------- 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 0.4993042216 13.5867590112 2 0.6189274863 16.8418736271 3 0.6404073999 17.4263718087 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.962899323764603 @@ 2 2 -108.843276059075066 @@ 2 3 -108.821796145484129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2061 % Double Excitation Contribution : 13.7939 % ||T1||/||T2|| : 2.4999 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 | | 0.904306 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.243402 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.132448 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.108161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.185695 Printed all double excitations greater than 0.074280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0307 % Double Excitation Contribution : 3.9693 % ||T1||/||T2|| : 4.9187 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 | | 0.959353 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.040162 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064502 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045165 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9577 % Double Excitation Contribution : 6.0423 % ||T1||/||T2|| : 3.9434 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 | | 0.946092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065687 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.085194 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193864 Printed all double excitations greater than 0.049162 ******************************************************************************* -------------------------- 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 0.4140493446 11.2668557966 2 0.5989327136 16.2977881849 3 0.6342465499 17.2587265533 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.048154200792112 @@ 2 2 -108.863270831778053 @@ 2 3 -108.827956995445703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0275 % Double Excitation Contribution (+/-): 0.2426 % / 1.7299 % ||T1||/||T2|| : 7.0496 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 | | 0.955897 | | 6 5 | 2 2 | 98 | | -0.233734 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038592 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030638 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.070162 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.035610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.2699 % / 0.8306 % ||T1||/||T2|| : 9.4798 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 | | 0.913694 | | 2 1 | 1 3 | 31 | | -0.336097 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.021653 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7335 % Double Excitation Contribution (+/-): 0.3224 % / 1.9441 % ||T1||/||T2|| : 6.5667 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 | | 0.317535 | | 2 1 | 1 3 | 31 | | 0.926052 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | 0.031079 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046052 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.040347 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.042413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030110 ******************************************************************************* -------------------------- 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 0.4993042216 13.5867590112 2 0.6189274863 16.8418736271 3 0.6404073999 17.4263718087 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.962899323764589 @@ 3 2 -108.843276059075066 @@ 3 3 -108.821796145483972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2061 % Double Excitation Contribution : 13.7939 % ||T1||/||T2|| : 2.4999 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 | | 0.904306 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.132448 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.243402 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.108161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.185695 Printed all double excitations greater than 0.074280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0307 % Double Excitation Contribution : 3.9693 % ||T1||/||T2|| : 4.9187 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 | | 0.959353 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.040162 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045165 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064502 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9577 % Double Excitation Contribution : 6.0423 % ||T1||/||T2|| : 3.9434 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 | | 0.946092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065687 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086328 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.085194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193864 Printed all double excitations greater than 0.049162 ******************************************************************************* -------------------------- 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 0.4140493446 11.2668557967 2 0.5989327136 16.2977881849 3 0.6342465499 17.2587265533 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.048154200792112 @@ 3 2 -108.863270831778024 @@ 3 3 -108.827956995445561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0275 % Double Excitation Contribution (+/-): 0.2426 % / 1.7299 % ||T1||/||T2|| : 7.0496 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 | | 0.955897 | | 7 5 | 2 2 | 98 | | -0.233734 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070162 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.038592 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030638 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.035610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.2699 % / 0.8306 % ||T1||/||T2|| : 9.4798 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 | | 0.913694 | | 3 1 | 1 3 | 31 | | -0.336097 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.021653 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7335 % Double Excitation Contribution (+/-): 0.3224 % / 1.9441 % ||T1||/||T2|| : 6.5667 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 | | 0.317535 | | 3 1 | 1 3 | 31 | | 0.926052 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | 0.031079 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.046052 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042413 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.040347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030110 ******************************************************************************* -------------------------- 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 0.6776348412 18.4393820189 2 0.6841513315 18.6167047393 3 0.8146880766 22.1687902626 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.784568704115017 @@ 4 2 -108.778052213845314 @@ 4 3 -108.647515468786537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1661 % Double Excitation Contribution : 5.8339 % ||T1||/||T2|| : 4.0176 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 | | 0.682352 | | 3 2 | 1 1 | 25 | | 0.682352 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.059911 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.048495 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.059911 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.048495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194078 Printed all double excitations greater than 0.048307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2087 % Double Excitation Contribution : 4.7913 % ||T1||/||T2|| : 4.4577 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 | | 0.686350 | | 3 2 | 1 1 | 25 | | -0.686350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.009310 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010345 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010345 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009310 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013772 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.009532 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.008783 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.008992 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013772 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009532 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.008992 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025453 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.012793 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.028112 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.011009 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013772 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.008992 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.009532 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.008783 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013772 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.008992 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.009532 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.016278 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016278 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016278 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.016278 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.029059 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025453 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.028112 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.012793 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.011009 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.029059 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.027436 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019349 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.018039 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.025574 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.018004 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035416 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.011814 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.013337 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010219 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035416 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.016552 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035416 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.016552 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.025574 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.018004 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | 0.010219 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035416 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.011814 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.013337 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.027436 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019349 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018039 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.013880 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009828 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016144 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.008978 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.030903 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.012302 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013880 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009828 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.010666 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016144 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.008978 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.030903 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.012302 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010666 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010498 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010498 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039072 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.018756 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.035585 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014443 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010388 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010336 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.038427 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014443 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012190 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039072 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.021598 | | 4 5 5 1 | 7 2 1 3 | 63 58 | 41397 | -0.008779 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013154 | | 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.009521 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010336 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.035585 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014443 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039072 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.018756 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039072 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.021598 | | 4 6 5 2 | 7 12 1 1 | 63 96 | 44133 | 0.008779 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.038427 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014443 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013154 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012190 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010388 | | 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.009521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.008756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2605 % Double Excitation Contribution : 96.7395 % ||T1||/||T2|| : 0.1836 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 | | -0.173977 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.365871 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.854705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.036114 Printed all double excitations greater than 0.196712 ******************************************************************************* -------------------------- 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 0.6724925917 18.2994542918 2 0.6834928925 18.5987877026 3 0.7537700375 20.5111260958 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.789710953622759 @@ 4 2 -108.778710652851331 @@ 4 3 -108.708433507870055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5635 % Double Excitation Contribution (+/-): 0.2134 % / 1.2231 % ||T1||/||T2|| : 8.2834 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 | | 0.697525 | | 3 2 | 1 1 | 25 | | 0.697525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.033868 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.024178 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.033868 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.024178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3166 % Double Excitation Contribution (+/-): 0.2323 % / 1.4510 % ||T1||/||T2|| : 7.6423 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 | | 0.697448 | | 3 2 | 1 1 | 25 | | -0.697448 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.039206 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.026918 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039206 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.026918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9362 % Double Excitation Contribution (+/-): 0.1124 % / 96.9513 % ||T1||/||T2|| : 0.1739 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 | | 0.117876 | | 3 2 | 1 1 | 25 | | 0.117876 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464562 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442493 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.464562 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.034271 Printed all double excitations greater than 0.197042 ******************************************************************************* -------------------------- 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 0.3761122130 10.2345339342 2 0.5631925482 15.3252488121 3 0.6059123479 16.4877136962 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.086091332343187 @@ 5 2 -108.899010997194253 @@ 5 3 -108.856291197454055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4259 % Double Excitation Contribution : 3.5741 % ||T1||/||T2|| : 5.1941 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 | | 0.676671 | | 7 3 | 1 1 | 101 | | -0.676671 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.055364 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.039246 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.055364 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.039246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0322 % Double Excitation Contribution : 3.9678 % ||T1||/||T2|| : 4.9197 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 | | -0.340543 | | 5 1 | 1 3 | 57 | | 0.217980 | | 6 2 | 1 1 | 85 | | 0.609802 | | 7 3 | 1 1 | 101 | | 0.609802 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047010 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2871 % Double Excitation Contribution : 5.7129 % ||T1||/||T2|| : 4.0625 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 | | 0.921600 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.063695 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.049322 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.085822 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.085822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047803 ******************************************************************************* -------------------------- 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 0.2738281089 7.4512418783 2 0.3193637038 8.6903284462 3 0.5804150870 15.7938979334 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.188375436468760 @@ 5 2 -109.142839841572666 @@ 5 3 -108.881788458357562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4140 % Double Excitation Contribution (+/-): 0.1559 % / 0.4301 % ||T1||/||T2|| : 13.0253 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 | | 0.673189 | | 7 3 | 1 1 | 101 | | 0.673189 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003585 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003483 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003585 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003483 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005145 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006471 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004418 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003504 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004252 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003306 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009185 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003136 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005341 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003197 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003306 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003504 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004252 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003136 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005341 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003197 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003610 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006471 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009188 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004268 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004418 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005558 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009185 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005145 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006011 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005353 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003204 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003118 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003196 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003118 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003196 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004105 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008904 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004834 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004206 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008904 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004834 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004206 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003128 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003128 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007207 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004080 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004760 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003814 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003956 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003568 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003745 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003387 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003845 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007207 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003330 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004080 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007383 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003691 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004384 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003096 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003453 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010227 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004109 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009396 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003095 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006413 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006242 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003647 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009396 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003095 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006413 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004007 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004105 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008904 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004834 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004206 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008904 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004834 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004206 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003128 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003128 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004760 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003814 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003956 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003568 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003745 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007207 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004080 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003387 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003845 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007207 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003330 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004080 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009396 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003095 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006413 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004384 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003096 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006242 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003647 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007383 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003691 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003453 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010227 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004109 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009396 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003095 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006413 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004007 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003306 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003306 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009188 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004268 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005558 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006011 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005353 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003610 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.003062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3645 % Double Excitation Contribution (+/-): 0.1032 % / 0.5323 % ||T1||/||T2|| : 12.5039 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 | | -0.678695 | | 7 3 | 1 1 | 101 | | 0.678695 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003712 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003435 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003712 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003435 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004903 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.004180 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012089 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006042 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.007285 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004334 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008439 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003571 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006950 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003955 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004742 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004017 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003548 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003909 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.003214 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009122 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005069 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003256 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004334 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003955 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003214 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005069 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003256 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004742 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003548 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003909 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004206 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004180 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003462 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012089 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004249 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006042 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.007285 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009122 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004903 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008439 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003571 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006950 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004017 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004214 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009107 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005110 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004233 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004134 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003433 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004647 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003993 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004131 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003701 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003695 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003912 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003842 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007114 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003388 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004066 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.007824 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003793 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004420 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005196 | | 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003332 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003820 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010581 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004148 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009264 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006353 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003224 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003993 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004214 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004134 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003433 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009107 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005110 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004233 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004647 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003993 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004131 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003701 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003695 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003912 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003842 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007114 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003388 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004066 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003224 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004420 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005196 | | 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003332 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007824 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003793 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003820 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010581 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004148 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009264 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006353 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003993 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004194 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004916 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003539 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004285 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004746 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005574 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003830 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005642 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004064 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004194 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004916 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003539 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004285 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004206 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004746 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003462 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004249 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005574 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003830 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005642 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.3149 % / 1.2472 % ||T1||/||T2|| : 7.9382 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 | | -0.211243 | | 5 1 | 1 3 | 57 | | 0.944941 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040000 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040000 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.025067 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.025067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024997 ******************************************************************************* -------------------------- 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 0.3411244295 9.2824679139 2 0.6610231521 17.9873549630 3 0.7574487221 20.6112281964 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.121079115874380 @@ 6 2 -108.801180393267018 @@ 6 3 -108.704754823250056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2393 % Double Excitation Contribution : 5.7607 % ||T1||/||T2|| : 4.0446 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 | | 0.945144 | | 6 1 | 2 3 | 34 | | -0.204572 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084002 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133859 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6517 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 | | 0.967097 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.050279 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044049 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051354 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045230 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057792 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5086 % Double Excitation Contribution : 7.4914 % ||T1||/||T2|| : 3.5141 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 | | 0.843910 | | 6 1 | 2 3 | 34 | | 0.439719 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.096615 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.082958 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.059200 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.069432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054741 ******************************************************************************* -------------------------- 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 0.2928065720 7.9676721294 2 0.6505362458 17.7019917262 3 0.7420400583 20.1919371267 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.169396973367398 @@ 6 2 -108.811667299577465 @@ 6 3 -108.720163487008506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7323 % Double Excitation Contribution (+/-): 0.2427 % / 1.0250 % ||T1||/||T2|| : 8.8251 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 | | 0.962237 | | 6 1 | 2 3 | 34 | | -0.233500 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.047917 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029345 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7202 % Double Excitation Contribution (+/-): 0.2685 % / 1.0113 % ||T1||/||T2|| : 8.7829 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 | | 0.969291 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.023874 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5762 % Double Excitation Contribution (+/-): 0.2173 % / 2.2065 % ||T1||/||T2|| : 6.3449 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 | | 0.798421 | | 6 1 | 2 3 | 34 | | 0.540417 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.042445 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.036427 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.035336 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032768 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.058545 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.040591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031137 ******************************************************************************* -------------------------- 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 0.3411244295 9.2824679139 2 0.6610231521 17.9873549630 3 0.7574487221 20.6112281964 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.121079115874380 @@ 7 2 -108.801180393267018 @@ 7 3 -108.704754823249928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2393 % Double Excitation Contribution : 5.7607 % ||T1||/||T2|| : 4.0446 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 | | 0.945144 | | 7 1 | 2 3 | 34 | | -0.204572 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133859 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084002 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6517 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 | | 0.967097 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.050279 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044049 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057792 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043110 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045230 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5086 % Double Excitation Contribution : 7.4914 % ||T1||/||T2|| : 3.5141 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 | | 0.843910 | | 7 1 | 2 3 | 34 | | 0.439719 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.082958 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.059200 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.096615 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.069432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054741 ******************************************************************************* -------------------------- 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 0.2928065720 7.9676721294 2 0.6505362458 17.7019917262 3 0.7420400583 20.1919371267 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.169396973367384 @@ 7 2 -108.811667299577451 @@ 7 3 -108.720163487008392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7323 % Double Excitation Contribution (+/-): 0.2427 % / 1.0250 % ||T1||/||T2|| : 8.8251 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 | | 0.962237 | | 7 1 | 2 3 | 34 | | -0.233500 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029345 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026345 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.047917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7202 % Double Excitation Contribution (+/-): 0.2685 % / 1.0113 % ||T1||/||T2|| : 8.7829 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 | | 0.969291 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023874 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5762 % Double Excitation Contribution (+/-): 0.2173 % / 2.2065 % ||T1||/||T2|| : 6.3449 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 | | 0.798421 | | 7 1 | 2 3 | 34 | | 0.540417 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.036427 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032768 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.035336 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.042445 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.040591 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.058545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031137 ******************************************************************************* -------------------------- 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 0.3593228474 9.7776720550 2 0.3761124810 10.2345412253 3 0.8275313080 22.5182723670 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.102880697986819 @@ 8 2 -109.086091064399653 @@ 8 3 -108.634672237376861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4511 % Double Excitation Contribution : 2.5489 % ||T1||/||T2|| : 6.1833 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 | | 0.677190 | | 7 2 | 1 1 | 25 | | -0.677190 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007339 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007339 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011171 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008247 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008255 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007212 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008175 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009803 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007122 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006574 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006574 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.008847 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.017280 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012691 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011571 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010900 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007796 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.010069 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019301 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012397 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010900 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010182 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011417 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008203 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009803 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007122 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.008847 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.010069 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019301 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012397 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010900 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010182 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.017280 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012691 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011571 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010900 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007796 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011417 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008203 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008255 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007212 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008175 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011171 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008247 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008374 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018022 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010069 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008261 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018022 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010069 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008261 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008800 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008140 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008416 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007608 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007161 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.014511 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008148 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.014511 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008148 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010414 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006652 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010414 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006652 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.019190 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.019190 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012920 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012920 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008610 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008374 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018022 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010069 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008261 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018022 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010069 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008261 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.014511 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008148 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008800 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008140 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008416 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007608 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007161 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.014511 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008148 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.019190 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010414 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006652 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010414 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006652 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012920 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.019190 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012920 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008610 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009803 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007122 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010436 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010900 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007572 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010110 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008618 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013026 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.007283 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.008847 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008689 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008858 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011417 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008203 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010169 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007052 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017046 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010900 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009958 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006648 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007975 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009803 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007122 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017046 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010900 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009958 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.007283 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.008847 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008858 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011417 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010436 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010900 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007572 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008203 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010169 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006648 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013026 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008689 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007975 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010110 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008618 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.006386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4259 % Double Excitation Contribution : 3.5741 % ||T1||/||T2|| : 5.1942 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 | | 0.676667 | | 7 2 | 1 1 | 25 | | 0.676667 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055357 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.039251 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055357 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.039251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5425 % Double Excitation Contribution : 6.4575 % ||T1||/||T2|| : 3.8060 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 | | 0.663481 | | 7 2 | 2 1 | 26 | | 0.663383 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.058270 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.058264 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.064783 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.054387 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.054393 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.064789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.193435 Printed all double excitations greater than 0.050823 ******************************************************************************* -------------------------- 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 0.3193635042 8.6903230143 2 0.3533419970 9.6149248368 3 0.8202616863 22.3204558986 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.142840041190851 @@ 8 2 -109.108861548389697 @@ 8 3 -108.641941859052196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3645 % Double Excitation Contribution (+/-): 0.1032 % / 0.5323 % ||T1||/||T2|| : 12.5040 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 | | 0.678690 | | 7 2 | 1 1 | 25 | | 0.678690 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003712 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003712 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005201 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004215 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003435 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003435 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004978 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006037 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004546 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003246 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008323 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007427 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006400 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004349 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004210 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008323 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003461 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007427 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004249 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006400 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004349 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004978 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006037 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004546 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003246 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005201 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004215 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004213 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009108 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005110 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004233 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004134 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003432 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004647 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003992 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004133 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003700 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003695 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007111 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004066 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.003916 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003838 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003388 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007822 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003792 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004420 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005197 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003332 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003224 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.003820 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.010582 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004148 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003829 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009264 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006353 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003993 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004213 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004134 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003432 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009108 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005110 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004233 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007111 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004066 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004647 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003992 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004133 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003700 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003695 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.003916 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003838 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003388 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009264 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004420 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005197 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003332 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003224 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006353 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007822 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003792 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.003820 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.010582 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004148 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003829 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003993 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004194 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004917 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003539 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004610 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005575 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003483 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006079 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003213 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004285 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004074 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004333 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005643 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004063 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005071 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003442 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005541 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006107 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003491 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003256 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003955 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004194 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004917 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003539 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005541 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006107 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003491 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003213 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004285 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004333 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005643 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004210 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003461 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004610 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004249 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005575 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003483 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004063 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005071 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003256 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006078 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004074 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003955 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9910 % Double Excitation Contribution (+/-): 0.1266 % / 0.8824 % ||T1||/||T2|| : 9.9049 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 | | 0.682059 | | 7 2 | 1 1 | 25 | | -0.682059 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.027856 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.027856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2176 % Double Excitation Contribution (+/-): 0.2358 % / 1.5466 % ||T1||/||T2|| : 7.4232 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 | | 0.671644 | | 7 2 | 2 1 | 26 | | 0.671579 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.027206 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.027209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026701 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 : -109.4622035453500928 Iter. 1: Coupled cluster CC3 energy : -109.4867444601146076 Iter. 2: Coupled cluster CC3 energy : -109.4844145838466716 Iter. 3: Coupled cluster CC3 energy : -109.4851798058986105 Iter. 4: Coupled cluster CC3 energy : -109.4852451668216986 Iter. 5: Coupled cluster CC3 energy : -109.4852559803457268 Iter. 6: Coupled cluster CC3 energy : -109.4852623525786441 Iter. 7: Coupled cluster CC3 energy : -109.4852649973038723 Iter. 8: Coupled cluster CC3 energy : -109.4852651852265097 Iter. 9: Coupled cluster CC3 energy : -109.4852652752245064 Iter. 10: Coupled cluster CC3 energy : -109.4852652923434562 Iter. 11: Coupled cluster CC3 energy : -109.4852653078697955 Iter. 12: Coupled cluster CC3 energy : -109.4852653091247987 CC3 energy converged to within 0.10D-07 is -109.485265309125 Final 2-norm of the CC vector function: 4.22672567D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9881250998 Total RSTAR energy: -109.4622035454 Total CC3 energy: -109.4852653091 +--------------------------------------------+ ! 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= 0.677635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5817646531 15.8306214962 2 0.6465212220 17.5927373712 3 0.6652319552 18.1018823224 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.903500655991849 @@ 1 2 -108.838744087144732 @@ 1 3 -108.820033353898452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2140 % Double Excitation Contribution : 8.7860 % ||T1||/||T2|| : 3.2221 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 | | 0.936439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.067028 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063301 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063301 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107799 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9381 % Double Excitation Contribution : 69.0619 % ||T1||/||T2|| : 0.6693 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 | | 0.308735 | | 2 2 | 1 1 | 82 | | -0.278527 | | 3 3 | 1 1 | 97 | | -0.278527 | | 5 5 | 1 2 | 140 | | 0.211291 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.280461 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.171120 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.280461 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.171120 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.584891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.111244 Printed all double excitations greater than 0.166207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6539 % Double Excitation Contribution : 7.3461 % ||T1||/||T2|| : 3.5514 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 | | 0.676768 | | 3 3 | 1 1 | 97 | | -0.676768 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.081649 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.088295 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.081649 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.088295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054207 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= 0.665232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581794 15.831428 2 0.646785 17.599909 3 0.665308 18.103944 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.819957581601955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2310 % Double Excitation Contribution : 8.7690 % ||T1||/||T2|| : 3.2255 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 | | 0.936540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066941 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063243 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063243 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107707 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2795 % Double Excitation Contribution : 68.7205 % ||T1||/||T2|| : 0.6747 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 | | 0.310959 | | 2 2 | 1 1 | 82 | | -0.279989 | | 3 3 | 1 1 | 97 | | -0.279989 | | 5 5 | 1 2 | 140 | | 0.212588 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.279695 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.170843 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.279695 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.170843 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.583114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.111856 Printed all double excitations greater than 0.165796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6593 % Double Excitation Contribution : 7.3407 % ||T1||/||T2|| : 3.5528 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 | | 0.676787 | | 3 3 | 1 1 | 97 | | -0.676787 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.081624 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.088275 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.081624 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.088275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054187 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= 0.646785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581835 15.832534 2 0.647170 17.610403 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= 0.647170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581835 15.832529 2 0.647163 17.610190 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.838102696785626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2579 % Double Excitation Contribution : 8.7421 % ||T1||/||T2|| : 3.2309 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 | | 0.936703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066811 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063136 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063136 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107556 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7918 % Double Excitation Contribution : 68.2082 % ||T1||/||T2|| : 0.6827 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 | | 0.314375 | | 2 2 | 1 1 | 82 | | -0.282094 | | 3 3 | 1 1 | 97 | | -0.282094 | | 5 5 | 1 2 | 140 | | 0.214531 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.278552 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.170427 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.278552 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.170427 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.580433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.112768 Printed all double excitations greater than 0.165177 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581990 15.836757 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581990 15.836755 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.903275249513470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3490 % Double Excitation Contribution : 8.6510 % ||T1||/||T2|| : 3.2495 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 | | 0.937246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066396 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.062825 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.062825 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107088 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191153 Printed all double excitations greater than 0.058825 -------------------------- 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= 0.668228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5440903466 14.8054514671 2 0.6504310338 17.6991287627 3 0.6616376771 18.0040770407 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.941174962494031 @@ 1 2 -108.834834275328163 @@ 1 3 -108.823627631976294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9931 % Double Excitation Contribution (+/-): 0.4754 % / 1.5315 % ||T1||/||T2|| : 6.9877 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 | | 0.955056 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050822 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4177 % Double Excitation Contribution (+/-): 0.5792 % / 1.0031 % ||T1||/||T2|| : 7.8866 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 | | -0.252547 | | 2 2 | 1 1 | 82 | | -0.644193 | | 3 3 | 1 1 | 97 | | -0.644193 | | 5 5 | 1 2 | 140 | | -0.212958 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032013 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.3358 % / 1.7470 % ||T1||/||T2|| : 6.8565 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 | | -0.806059 | | 2 2 | 1 1 | 82 | | 0.242330 | | 3 3 | 1 1 | 97 | | 0.242330 | | 5 5 | 1 2 | 140 | | -0.440928 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.036733 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.036733 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.034729 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.034729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 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= 0.661638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544083 14.805257 2 0.650451 17.699670 3 0.661652 18.004475 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.823612994939850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9931 % Double Excitation Contribution (+/-): 0.4754 % / 1.5316 % ||T1||/||T2|| : 6.9876 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 | | 0.955068 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050823 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4175 % Double Excitation Contribution (+/-): 0.5791 % / 1.0034 % ||T1||/||T2|| : 7.8861 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 | | -0.253157 | | 2 2 | 1 1 | 82 | | -0.644020 | | 3 3 | 1 1 | 97 | | -0.644020 | | 5 5 | 1 2 | 140 | | -0.213298 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032005 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution (+/-): 0.3357 % / 1.7460 % ||T1||/||T2|| : 6.8583 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 | | -0.805882 | | 2 2 | 1 1 | 82 | | 0.242773 | | 3 3 | 1 1 | 97 | | 0.242773 | | 5 5 | 1 2 | 140 | | -0.440777 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.036715 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.036715 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.034718 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.034718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028856 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= 0.650451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544121 14.806282 2 0.650522 17.701609 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.834743119011407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9959 % Double Excitation Contribution (+/-): 0.4746 % / 1.5295 % ||T1||/||T2|| : 6.9927 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 | | 0.955092 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050780 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4197 % Double Excitation Contribution (+/-): 0.5783 % / 1.0020 % ||T1||/||T2|| : 7.8916 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 | | -0.253160 | | 2 2 | 1 1 | 82 | | -0.644007 | | 3 3 | 1 1 | 97 | | -0.644007 | | 5 5 | 1 2 | 140 | | -0.213342 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.031969 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025142 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544333 14.812042 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544333 14.812047 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 -108.940932578517945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution (+/-): 0.4697 % / 1.5138 % ||T1||/||T2|| : 7.0296 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 | | 0.955297 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050446 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028168 ******************************************************************************* -------------------------- 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= 0.640407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4872651751 13.2591598922 2 0.6067079252 16.5093624557 3 0.6333986345 17.2356536011 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.998000134010127 @@ 2 2 -108.878557383929689 @@ 2 3 -108.851866674638899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5737 % Double Excitation Contribution : 23.4263 % ||T1||/||T2|| : 1.8080 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 | | 0.850705 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.333061 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176687 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.165356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.175013 Printed all double excitations greater than 0.096802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9327 % Double Excitation Contribution : 5.0673 % ||T1||/||T2|| : 4.3283 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 | | 0.959885 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045890 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076573 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056243 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3878 % Double Excitation Contribution : 8.6122 % ||T1||/||T2|| : 3.2575 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 | | 0.940532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080929 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073668 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.099032 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.101492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058693 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= 0.633399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487304 13.260218 2 0.606747 16.510434 3 0.633417 17.236149 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.851848467877105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5991 % Double Excitation Contribution : 23.4009 % ||T1||/||T2|| : 1.8092 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 | | 0.850854 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.332856 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176556 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.165259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.175042 Printed all double excitations greater than 0.096749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9327 % Double Excitation Contribution : 5.0673 % ||T1||/||T2|| : 4.3283 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 | | 0.959862 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045894 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076571 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056242 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3946 % Double Excitation Contribution : 8.6054 % ||T1||/||T2|| : 3.2589 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 | | 0.940554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080885 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073589 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.098988 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.101448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191201 Printed all double excitations greater than 0.058670 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= 0.606747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487456 13.264360 2 0.606926 16.515295 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= 0.606926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487455 13.264334 2 0.606925 16.515269 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.878340335534560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7162 % Double Excitation Contribution : 23.2838 % ||T1||/||T2|| : 1.8152 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 | | 0.851529 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.331868 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176038 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.164664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.175176 Printed all double excitations greater than 0.096507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9463 % Double Excitation Contribution : 5.0537 % ||T1||/||T2|| : 4.3345 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 | | 0.959926 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045806 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076422 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056104 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044961 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488097 13.281797 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488094 13.281712 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.997171345841807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1982 % Double Excitation Contribution : 22.8018 % ||T1||/||T2|| : 1.8400 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 | | 0.854300 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.327836 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.174008 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.162111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.175725 Printed all double excitations greater than 0.095502 ******************************************************************************* -------------------------- 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= 0.634247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111511904 11.1879930103 2 0.5886876964 16.0190070858 3 0.6193237741 16.8526571678 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.074114118725987 @@ 2 2 -108.896577612748459 @@ 2 3 -108.865941535008275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0016 % Double Excitation Contribution (+/-): 0.3175 % / 2.6809 % ||T1||/||T2|| : 5.6878 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 | | 0.950754 | | 6 5 | 2 2 | 98 | | -0.233368 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045399 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037813 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096797 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5616 % Double Excitation Contribution (+/-): 0.3442 % / 1.0942 % ||T1||/||T2|| : 8.2777 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 | | 0.933438 | | 2 1 | 1 3 | 31 | | -0.271017 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027410 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1295 % Double Excitation Contribution (+/-): 2.5278 % / 13.3427 % ||T1||/||T2|| : 2.3024 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 | | 0.260535 | | 2 1 | 1 3 | 31 | | 0.869776 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.229399 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.137062 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.200518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.183444 Printed all double excitations greater than 0.079676 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= 0.619324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411183 11.188849 2 0.588773 16.021324 3 0.619522 16.858059 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= 0.619522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411183 11.188858 2 0.588772 16.021305 3 0.619522 16.858045 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.865743523086664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0077 % Double Excitation Contribution (+/-): 0.3169 % / 2.6755 % ||T1||/||T2|| : 5.6937 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 | | 0.950789 | | 6 5 | 2 2 | 98 | | -0.233358 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045355 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037751 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096664 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5634 % Double Excitation Contribution (+/-): 0.3438 % / 1.0928 % ||T1||/||T2|| : 8.2830 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 | | 0.933279 | | 2 1 | 1 3 | 31 | | -0.271611 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027379 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5198 % Double Excitation Contribution (+/-): 2.4534 % / 13.0268 % ||T1||/||T2|| : 2.3366 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 | | 0.261368 | | 2 1 | 1 3 | 31 | | 0.871751 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.226269 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.134672 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.197446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.183869 Printed all double excitations greater than 0.078690 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= 0.588772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411256 11.190847 2 0.588943 16.025959 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= 0.588943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411256 11.190854 2 0.588943 16.025943 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.896322723017548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0218 % Double Excitation Contribution (+/-): 0.3160 % / 2.6622 % ||T1||/||T2|| : 5.7077 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 | | 0.950870 | | 6 5 | 2 2 | 98 | | -0.233321 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045234 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037663 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096318 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.3430 % / 1.0888 % ||T1||/||T2|| : 8.2972 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 | | 0.932996 | | 2 1 | 1 3 | 31 | | -0.272676 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027313 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023931 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411653 11.201641 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411653 11.201655 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 -109.073612042326275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0942 % Double Excitation Contribution (+/-): 0.3116 % / 2.5943 % ||T1||/||T2|| : 5.7804 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 | | 0.951294 | | 6 5 | 2 2 | 98 | | -0.233119 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.044721 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037246 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.094570 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.052863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034093 ******************************************************************************* -------------------------- 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= 0.640407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4872651751 13.2591598922 2 0.6067079252 16.5093624557 3 0.6333986345 17.2356536011 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.998000134010141 @@ 3 2 -108.878557383929703 @@ 3 3 -108.851866674638316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5737 % Double Excitation Contribution : 23.4263 % ||T1||/||T2|| : 1.8080 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 | | 0.850705 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176687 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.333061 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.165356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.175013 Printed all double excitations greater than 0.096802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9327 % Double Excitation Contribution : 5.0673 % ||T1||/||T2|| : 4.3283 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 | | 0.959885 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045890 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056243 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076573 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3878 % Double Excitation Contribution : 8.6122 % ||T1||/||T2|| : 3.2575 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 | | 0.940532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080929 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.073668 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.101492 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.099032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058693 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= 0.633399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487304 13.260218 2 0.606747 16.510434 3 0.633417 17.236149 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.851848467876522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5991 % Double Excitation Contribution : 23.4009 % ||T1||/||T2|| : 1.8092 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 | | 0.850854 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176556 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.332856 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.165259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.175042 Printed all double excitations greater than 0.096749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9327 % Double Excitation Contribution : 5.0673 % ||T1||/||T2|| : 4.3283 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 | | 0.959862 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045894 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056242 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076571 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3946 % Double Excitation Contribution : 8.6054 % ||T1||/||T2|| : 3.2589 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 | | 0.940554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080885 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.073589 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.101448 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.098988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191201 Printed all double excitations greater than 0.058670 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= 0.606747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487456 13.264360 2 0.606926 16.515295 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= 0.606926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487455 13.264334 2 0.606925 16.515269 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.878340335534560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7162 % Double Excitation Contribution : 23.2838 % ||T1||/||T2|| : 1.8152 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 | | 0.851529 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176038 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.331868 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.164664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.175176 Printed all double excitations greater than 0.096507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9463 % Double Excitation Contribution : 5.0537 % ||T1||/||T2|| : 4.3345 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 | | 0.959926 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045806 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056104 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076422 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044961 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488097 13.281797 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488094 13.281712 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.997171345841821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1982 % Double Excitation Contribution : 22.8018 % ||T1||/||T2|| : 1.8400 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 | | 0.854300 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.174008 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.327836 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.162111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.175725 Printed all double excitations greater than 0.095502 ******************************************************************************* -------------------------- 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= 0.634247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111511904 11.1879930103 2 0.5886876964 16.0190070858 3 0.6193237741 16.8526571679 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.074114118726001 @@ 3 2 -108.896577612748402 @@ 3 3 -108.865941535007963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0016 % Double Excitation Contribution (+/-): 0.3175 % / 2.6809 % ||T1||/||T2|| : 5.6878 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 | | 0.950754 | | 7 5 | 2 2 | 98 | | -0.233368 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096797 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045399 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037813 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5616 % Double Excitation Contribution (+/-): 0.3442 % / 1.0942 % ||T1||/||T2|| : 8.2777 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 | | 0.933438 | | 3 1 | 1 3 | 31 | | -0.271017 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027410 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1295 % Double Excitation Contribution (+/-): 2.5278 % / 13.3427 % ||T1||/||T2|| : 2.3024 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 | | 0.260535 | | 3 1 | 1 3 | 31 | | 0.869776 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.229399 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.137062 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.200518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.183444 Printed all double excitations greater than 0.079676 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= 0.619324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411183 11.188849 2 0.588773 16.021324 3 0.619522 16.858059 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= 0.619522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411183 11.188858 2 0.588772 16.021305 3 0.619522 16.858045 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.865743523086351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0077 % Double Excitation Contribution (+/-): 0.3169 % / 2.6755 % ||T1||/||T2|| : 5.6937 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 | | 0.950789 | | 7 5 | 2 2 | 98 | | -0.233358 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096664 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045355 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037751 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5634 % Double Excitation Contribution (+/-): 0.3438 % / 1.0928 % ||T1||/||T2|| : 8.2830 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 | | 0.933279 | | 3 1 | 1 3 | 31 | | -0.271611 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027379 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5198 % Double Excitation Contribution (+/-): 2.4534 % / 13.0268 % ||T1||/||T2|| : 2.3366 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 | | 0.261368 | | 3 1 | 1 3 | 31 | | 0.871751 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.226269 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.134672 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.197446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.183869 Printed all double excitations greater than 0.078690 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= 0.588772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411256 11.190847 2 0.588943 16.025959 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= 0.588943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411256 11.190854 2 0.588943 16.025943 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.896322723017491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0218 % Double Excitation Contribution (+/-): 0.3160 % / 2.6622 % ||T1||/||T2|| : 5.7077 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 | | 0.950870 | | 7 5 | 2 2 | 98 | | -0.233321 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096318 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045234 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037663 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.3430 % / 1.0888 % ||T1||/||T2|| : 8.2972 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 | | 0.932996 | | 3 1 | 1 3 | 31 | | -0.272676 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027313 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023931 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411653 11.201641 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411653 11.201655 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 -109.073612042326289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0942 % Double Excitation Contribution (+/-): 0.3116 % / 2.5943 % ||T1||/||T2|| : 5.7804 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 | | 0.951294 | | 7 5 | 2 2 | 98 | | -0.233119 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.094570 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.044721 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037246 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.052863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034093 ******************************************************************************* -------------------------- 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= 0.814688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6643315089 18.0773799310 2 0.6706971679 18.2505983246 3 0.6883889238 18.7320154927 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.820933800242287 @@ 4 2 -108.814568141214053 @@ 4 3 -108.796876385276434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2682 % Double Excitation Contribution : 9.7318 % ||T1||/||T2|| : 3.0456 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 | | 0.667979 | | 3 2 | 1 1 | 25 | | 0.667979 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.084066 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.091440 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.073428 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.091440 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.073428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.190019 Printed all double excitations greater than 0.062392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4603 % Double Excitation Contribution : 7.5397 % ||T1||/||T2|| : 3.5019 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 | | 0.676381 | | 3 2 | 1 1 | 25 | | -0.676381 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.068416 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.068416 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.068416 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.068416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.054917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5275 % Double Excitation Contribution : 98.4725 % ||T1||/||T2|| : 0.1245 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 | | 0.058847 | | 3 2 | 1 1 | 25 | | 0.058847 | | 4 1 | 1 3 | 17 | | -0.084822 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.301940 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.882978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.024718 Printed all double excitations greater than 0.198467 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= 0.688389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665165 18.100049 2 0.671542 18.273576 3 0.693286 18.865260 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= 0.693286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665137 18.099306 2 0.671514 18.272818 3 0.693104 18.860329 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= 0.693104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665138 18.099334 2 0.671515 18.272846 3 0.693111 18.860512 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.792154235951244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6467 % Double Excitation Contribution : 9.3533 % ||T1||/||T2|| : 3.1131 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 | | 0.669395 | | 3 2 | 1 1 | 25 | | 0.669395 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.071492 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090444 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071370 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090444 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6103 % Double Excitation Contribution : 7.3897 % ||T1||/||T2|| : 3.5401 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 | | 0.676928 | | 3 2 | 1 1 | 25 | | -0.676928 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.066965 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.066965 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.066965 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.066965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4132 % Double Excitation Contribution : 98.5868 % ||T1||/||T2|| : 0.1197 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 | | 0.051852 | | 3 2 | 1 1 | 25 | | 0.051852 | | 4 1 | 1 3 | 17 | | -0.087040 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.307238 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.881818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.023776 Printed all double excitations greater than 0.198582 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= 0.671515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665270 18.102914 2 0.671649 18.276508 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= 0.671649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665269 18.102894 2 0.671649 18.276487 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.813616742352380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6952 % Double Excitation Contribution : 9.3048 % ||T1||/||T2|| : 3.1220 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 | | 0.669577 | | 3 2 | 1 1 | 25 | | 0.669577 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.069746 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090311 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071079 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090311 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190468 Printed all double excitations greater than 0.061008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6286 % Double Excitation Contribution : 7.3714 % ||T1||/||T2|| : 3.5448 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 | | 0.676995 | | 3 2 | 1 1 | 25 | | -0.676995 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.066786 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.066786 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.066786 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.066786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192487 Printed all double excitations greater than 0.054301 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.665269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665309 18.103990 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.819955893632113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6987 % Double Excitation Contribution : 9.3013 % ||T1||/||T2|| : 3.1227 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 | | 0.669590 | | 3 2 | 1 1 | 25 | | 0.669590 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.069714 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090299 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071072 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090299 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190472 Printed all double excitations greater than 0.060996 ******************************************************************************* -------------------------- 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= 0.753770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6496200661 17.6770612093 2 0.6634514088 18.0534311884 3 0.6656510348 18.1132860576 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.835645243017993 @@ 4 2 -108.821813900365967 @@ 4 3 -108.819614274327435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8284 % Double Excitation Contribution (+/-): 0.2053 % / 44.9664 % ||T1||/||T2|| : 1.1017 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 | | 0.519570 | | 3 2 | 1 1 | 25 | | 0.519570 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.331072 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.277655 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.331072 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.277655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.148092 Printed all double excitations greater than 0.134420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5397 % Double Excitation Contribution (+/-): 0.6210 % / 81.8393 % ||T1||/||T2|| : 0.4612 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 | | -0.294457 | | 3 2 | 1 1 | 25 | | 0.294457 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.250686 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.777552 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.187287 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.187287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.083761 Printed all double excitations greater than 0.181615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5543 % Double Excitation Contribution (+/-): 0.2658 % / 10.1798 % ||T1||/||T2|| : 2.9280 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 | | 0.665277 | | 3 2 | 1 1 | 25 | | 0.665277 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.117658 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.160179 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.117658 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.160179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.189266 Printed all double excitations greater than 0.064639 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= 0.665651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651439 17.726561 2 0.666683 18.141372 3 0.666786 18.144162 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= 0.666786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651418 17.725974 2 0.666671 18.141051 3 0.666757 18.143387 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.818508077922999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3487 % Double Excitation Contribution (+/-): 0.2142 % / 39.4371 % ||T1||/||T2|| : 1.2337 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 | | 0.545208 | | 3 2 | 1 1 | 25 | | 0.545208 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.310989 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.257193 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.310989 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.257193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.155369 Printed all double excitations greater than 0.125938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6628 % Double Excitation Contribution (+/-): 0.2598 % / 12.0774 % ||T1||/||T2|| : 2.6656 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 | | 0.658230 | | 3 2 | 1 1 | 25 | | 0.658230 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.132860 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.173525 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.132860 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.173525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.187257 Printed all double excitations greater than 0.070249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6904 % Double Excitation Contribution (+/-): 0.5228 % / 60.7868 % ||T1||/||T2|| : 0.7944 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 | | -0.437398 | | 3 2 | 1 1 | 25 | | 0.437398 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.214634 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.659736 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.158801 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.158801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.124403 Printed all double excitations greater than 0.156601 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= 0.666671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651420 17.726033 2 0.666673 18.141083 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.818592746221995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3565 % Double Excitation Contribution (+/-): 0.2142 % / 39.4293 % ||T1||/||T2|| : 1.2339 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 | | 0.545244 | | 3 2 | 1 1 | 25 | | 0.545244 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.310960 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.257163 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.310960 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.257163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.155379 Printed all double excitations greater than 0.125926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6598 % Double Excitation Contribution (+/-): 0.2598 % / 12.0804 % ||T1||/||T2|| : 2.6653 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 | | 0.658219 | | 3 2 | 1 1 | 25 | | 0.658219 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.132883 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.173546 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.132883 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.173546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.187254 Printed all double excitations greater than 0.070257 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651717 17.734127 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651714 17.734031 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.833551627357622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2951 % Double Excitation Contribution (+/-): 0.2157 % / 38.4892 % ||T1||/||T2|| : 1.2584 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 | | 0.549484 | | 3 2 | 1 1 | 25 | | 0.549484 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.307377 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.253579 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.307377 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.253579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.156582 Printed all double excitations greater than 0.124427 ******************************************************************************* -------------------------- 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= 0.605912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3695850749 10.0569214722 2 0.5382064253 14.6453418223 3 0.5979825367 16.2719325581 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.115680234194855 @@ 5 2 -108.947058883853529 @@ 5 3 -108.887282772385390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8798 % Double Excitation Contribution : 4.1202 % ||T1||/||T2|| : 4.8240 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 | | 0.676189 | | 7 3 | 1 1 | 101 | | -0.676189 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068525 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043670 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068525 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5282 % Double Excitation Contribution : 4.4718 % ||T1||/||T2|| : 4.6219 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 | | -0.282738 | | 6 2 | 1 1 | 85 | | 0.634416 | | 7 3 | 1 1 | 101 | | 0.634416 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058011 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044148 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058011 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.195477 Printed all double excitations greater than 0.042293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4443 % Double Excitation Contribution : 7.5557 % ||T1||/||T2|| : 3.4979 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 | | 0.933663 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079647 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.055043 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057686 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.100870 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.100870 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.055480 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.055480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054975 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= 0.597983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369636 10.058305 2 0.538318 14.648367 3 0.598005 16.272540 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.887260453195495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8798 % Double Excitation Contribution : 4.1202 % ||T1||/||T2|| : 4.8240 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 | | 0.676189 | | 7 3 | 1 1 | 101 | | -0.676189 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068525 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043670 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068525 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5294 % Double Excitation Contribution : 4.4706 % ||T1||/||T2|| : 4.6226 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 | | -0.282834 | | 6 2 | 1 1 | 85 | | 0.634362 | | 7 3 | 1 1 | 101 | | 0.634362 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057995 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044135 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057995 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4500 % Double Excitation Contribution : 7.5500 % ||T1||/||T2|| : 3.4993 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 | | 0.933647 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079596 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.055013 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057661 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.100827 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.100827 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.055463 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.055463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192302 Printed all double excitations greater than 0.054954 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= 0.538318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370031 10.069048 2 0.539123 14.670296 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= 0.539123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370026 10.068915 2 0.539114 14.670028 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.946151672479672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8941 % Double Excitation Contribution : 4.1059 % ||T1||/||T2|| : 4.8328 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 | | 0.676214 | | 7 3 | 1 1 | 101 | | -0.676214 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068138 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043583 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068138 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6259 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 | | -0.284586 | | 6 2 | 1 1 | 85 | | 0.633743 | | 7 3 | 1 1 | 101 | | 0.633743 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057708 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044030 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057708 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371044 10.096611 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371038 10.096462 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.114227130969326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9265 % Double Excitation Contribution : 4.0735 % ||T1||/||T2|| : 4.8527 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 | | 0.676271 | | 7 3 | 1 1 | 101 | | -0.676271 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067272 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043383 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067272 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195884 Printed all double excitations greater than 0.040366 ******************************************************************************* -------------------------- 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= 0.580415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2742275445 7.4621110742 2 0.3173553871 8.6356793686 3 0.5739301662 15.6174342633 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.211037764629339 @@ 5 2 -109.167909922058200 @@ 5 3 -108.911335142882322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.1672 % / 0.4983 % ||T1||/||T2|| : 12.2177 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 | | 0.674772 | | 7 3 | 1 1 | 101 | | 0.674772 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003810 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003810 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005937 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008318 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005281 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004093 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004580 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003496 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003457 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011080 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003604 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006074 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003399 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003496 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004093 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004580 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003457 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003604 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006074 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003399 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003810 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003275 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008318 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009231 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003636 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005281 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005349 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011080 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005937 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006434 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005623 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003395 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009633 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005015 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004353 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009633 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005015 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004353 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003326 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003326 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007968 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004141 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004251 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004135 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003684 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003981 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003963 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004528 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007968 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004141 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008510 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004172 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004569 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004215 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011392 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004548 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010108 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003298 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006611 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006595 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003735 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010108 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003298 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006611 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004235 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009633 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005015 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004353 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009633 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005015 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004353 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003326 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003326 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004251 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004135 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003684 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003981 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007968 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004141 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003963 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004528 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007968 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003547 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004141 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010108 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003298 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006611 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004569 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006595 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003735 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008510 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004172 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004215 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011392 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004548 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010108 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003298 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006611 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004235 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003496 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003496 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009231 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003636 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005349 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006434 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005623 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003810 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003395 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2932 % Double Excitation Contribution (+/-): 0.1194 % / 0.5874 % ||T1||/||T2|| : 11.8526 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 | | -0.680064 | | 7 3 | 1 1 | 101 | | 0.680064 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003893 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003893 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005705 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012029 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005115 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006959 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005016 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008900 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003511 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004270 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003796 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004176 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004196 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003385 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011013 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003667 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005725 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003419 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005016 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004270 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004196 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003385 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003667 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005725 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003419 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003796 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004176 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005878 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003966 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012029 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005161 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005115 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006959 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011013 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005705 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008900 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003511 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004307 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009780 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005265 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004380 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004366 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003500 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005001 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004382 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004296 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003801 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003876 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004526 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004430 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007821 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003584 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004116 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008879 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004227 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004583 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005464 | | 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003392 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004593 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011742 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004575 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009971 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006548 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004238 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004307 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004366 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003500 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009780 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005265 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004380 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005001 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004382 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004296 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003801 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003876 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004526 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004430 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007821 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003584 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004116 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004583 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005464 | | 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003392 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008879 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004227 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004593 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011742 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004575 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009971 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006548 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004238 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004538 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005308 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003649 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004783 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005439 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005678 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004173 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006106 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004204 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004538 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005308 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003649 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004783 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005878 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005439 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003966 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005161 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005678 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004173 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006106 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8983 % Double Excitation Contribution (+/-): 0.4146 % / 1.6872 % ||T1||/||T2|| : 6.8249 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 | | -0.213951 | | 5 1 | 1 3 | 57 | | 0.941372 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.029910 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.029910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028995 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= 0.573930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274244 7.462551 2 0.317381 8.636388 3 0.573924 15.617268 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.911341244512485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.1672 % / 0.4982 % ||T1||/||T2|| : 12.2177 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 | | 0.674772 | | 7 3 | 1 1 | 101 | | 0.674772 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003810 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003810 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005937 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008318 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005281 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004093 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004580 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003496 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003457 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011080 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003604 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006074 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003399 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003496 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004093 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004580 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003457 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003604 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006074 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003399 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003810 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003275 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008318 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009231 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003636 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005281 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005349 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011080 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005937 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006434 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005623 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003395 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009633 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005015 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004353 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009633 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005015 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004353 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003326 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003326 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007968 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004141 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004251 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004135 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003684 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003981 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003962 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004528 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007968 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004141 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008510 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004171 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004569 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004215 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011392 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004548 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010108 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003298 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006611 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006595 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003735 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010108 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003298 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006611 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004235 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009633 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005015 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004353 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009633 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005015 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004353 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003326 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003326 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004251 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004135 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003684 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003981 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007968 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004141 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003962 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004528 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007968 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003547 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004141 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010108 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003298 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006611 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004569 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006595 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003735 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008510 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004171 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004215 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011392 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004548 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010108 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003298 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006611 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004235 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003496 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003496 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009231 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003636 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005349 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006434 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005623 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003810 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003395 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2932 % Double Excitation Contribution (+/-): 0.1194 % / 0.5874 % ||T1||/||T2|| : 11.8526 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 | | -0.680064 | | 7 3 | 1 1 | 101 | | 0.680064 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003893 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003893 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005705 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012029 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005115 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006959 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005016 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008900 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003511 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004270 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003796 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004176 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004196 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003385 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011013 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003667 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005725 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003419 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005016 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004270 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004196 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003385 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003667 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005725 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003419 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003796 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004176 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005878 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003966 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012029 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005161 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005115 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006959 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011013 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005705 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008900 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003511 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004307 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009780 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005265 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004380 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004366 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003500 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005001 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004382 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004296 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003801 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003876 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004526 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004430 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007821 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003584 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004116 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008879 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004227 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004583 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005464 | | 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003392 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004593 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011742 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004575 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009971 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006548 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004238 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004307 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004366 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003500 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009780 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005265 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004380 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005001 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004382 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004296 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003801 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003876 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004526 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004430 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007821 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003584 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004116 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004583 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005464 | | 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003392 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008879 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004227 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004593 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011742 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004575 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009971 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006548 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004238 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004538 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005308 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003649 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004783 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005439 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005678 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004173 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006106 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004204 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004538 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005308 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003649 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004783 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005878 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005439 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003966 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005161 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005678 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004173 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006106 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8983 % Double Excitation Contribution (+/-): 0.4146 % / 1.6872 % ||T1||/||T2|| : 6.8249 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 | | -0.213951 | | 5 1 | 1 3 | 57 | | 0.941372 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.029910 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.029910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028995 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= 0.317381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274970 7.482321 2 0.318447 8.665382 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= 0.318447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274968 7.482261 2 0.318443 8.665287 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.166821874513388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3395 % Double Excitation Contribution (+/-): 0.1663 % / 0.4941 % ||T1||/||T2|| : 12.2642 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 | | 0.674648 | | 7 3 | 1 1 | 101 | | 0.674648 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003798 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003798 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005896 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008209 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005239 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004050 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004554 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003487 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003381 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010966 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003560 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006014 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003384 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003487 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004050 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004554 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003381 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003560 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006014 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003384 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003795 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003260 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008209 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009223 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003662 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005239 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005366 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010966 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005896 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006381 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005598 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003383 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004217 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009595 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005009 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004348 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009595 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005009 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004348 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003319 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003319 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007918 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004140 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004224 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004122 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003680 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003971 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003926 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004477 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007918 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003537 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004140 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008426 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004139 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004563 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004156 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011320 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004524 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010070 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003291 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006604 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006572 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003731 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010070 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003291 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006604 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004224 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004217 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009595 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005009 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004348 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009595 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005009 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004348 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003319 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003319 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004224 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004122 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003680 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003971 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007918 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004140 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003926 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004477 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007918 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003537 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004140 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010070 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003291 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006604 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004563 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006572 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003731 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008426 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004139 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004156 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011320 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004524 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010070 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003291 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006604 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004224 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003487 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003487 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009223 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003662 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005366 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006381 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005598 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003795 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003383 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2977 % Double Excitation Contribution (+/-): 0.1183 % / 0.5840 % ||T1||/||T2|| : 11.8906 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 | | -0.679975 | | 7 3 | 1 1 | 101 | | 0.679975 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003886 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003886 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005662 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012060 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005177 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.007002 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004971 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008843 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003521 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007129 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004239 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004917 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004164 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003778 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004161 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004135 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003366 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010894 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003620 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005669 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003407 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004971 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004239 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004135 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003366 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003620 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005669 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003407 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004917 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003778 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004161 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005770 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003936 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012060 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005109 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005177 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.007002 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010894 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005662 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008843 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003521 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007129 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004164 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004305 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009739 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005259 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004374 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004355 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003499 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004974 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004356 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004284 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003798 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003868 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004492 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004388 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007769 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003577 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004115 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008805 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004200 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004578 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005450 | | 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003391 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004529 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011675 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004552 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009926 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006539 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004223 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004305 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004355 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003499 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009739 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005259 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004374 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004974 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004356 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004284 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003798 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003868 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004492 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004388 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007769 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003577 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004578 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005450 | | 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003391 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008805 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004200 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004529 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011675 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004552 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009926 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006539 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004223 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004520 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005287 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003645 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004751 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005393 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005674 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004152 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006080 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004520 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005287 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003645 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004751 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005770 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005393 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003936 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005109 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005674 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004152 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006080 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003352 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275084 7.485418 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275084 7.485412 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 -109.210181469197522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3404 % Double Excitation Contribution (+/-): 0.1661 % / 0.4935 % ||T1||/||T2|| : 12.2719 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 | | 0.674643 | | 7 3 | 1 1 | 101 | | 0.674643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003797 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003532 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003797 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003532 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005890 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008192 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005231 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004047 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004548 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003485 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003373 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010948 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003554 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006005 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003382 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003485 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004047 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004548 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003373 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003554 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006005 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003382 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003790 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003256 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008192 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009220 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003665 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005231 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005369 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010948 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005890 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006368 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005592 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003380 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004217 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009588 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005008 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004347 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009588 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005008 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004347 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003317 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003317 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007912 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004140 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005321 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004220 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004120 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003679 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003969 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003922 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004471 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007912 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003536 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004140 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008417 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004136 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004562 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004148 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011313 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004521 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010064 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003289 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006603 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006566 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003730 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010064 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003289 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006603 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004217 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009588 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005008 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004347 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009588 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005008 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004347 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003317 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003317 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005321 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004220 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004120 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003679 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003969 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007912 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004140 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003922 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004471 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007912 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003536 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004140 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010064 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003289 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006603 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004562 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006566 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003730 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008417 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004136 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004148 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011313 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004521 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010064 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003289 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006603 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004222 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003485 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003485 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009220 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003665 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005369 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006368 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005592 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003790 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003380 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 ******************************************************************************* -------------------------- 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= 0.757449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3375043719 9.1839611371 2 0.6475216236 17.6199596846 3 0.7504010658 20.4194517143 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.147760937194846 @@ 6 2 -108.837743685503511 @@ 6 3 -108.734864243279972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3767 % Double Excitation Contribution : 7.6233 % ||T1||/||T2|| : 3.4810 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 | | 0.936294 | | 6 1 | 2 3 | 34 | | -0.199956 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101511 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159401 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1728 % Double Excitation Contribution : 5.8272 % ||T1||/||T2|| : 4.0201 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 | | 0.960153 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049294 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058640 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055229 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062603 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056994 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065466 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194085 Printed all double excitations greater than 0.048279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0380 % Double Excitation Contribution : 12.9620 % ||T1||/||T2|| : 2.5913 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 | | 0.825560 | | 6 1 | 2 3 | 34 | | 0.408124 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.130413 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.110249 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126558 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.101216 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.073164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.186588 Printed all double excitations greater than 0.072005 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= 0.750401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337523 9.184457 2 0.647572 17.621340 3 0.750429 20.420223 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.734835890048174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3817 % Double Excitation Contribution : 7.6183 % ||T1||/||T2|| : 3.4823 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 | | 0.936320 | | 6 1 | 2 3 | 34 | | -0.199961 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101468 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159337 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192231 Printed all double excitations greater than 0.055203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1763 % Double Excitation Contribution : 5.8237 % ||T1||/||T2|| : 4.0213 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 | | 0.960170 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049265 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058627 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055199 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062571 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056960 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065444 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0621 % Double Excitation Contribution : 12.9379 % ||T1||/||T2|| : 2.5941 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 | | 0.825711 | | 6 1 | 2 3 | 34 | | 0.408132 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.130294 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.110157 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126295 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.101081 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.073011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.186614 Printed all double excitations greater than 0.071939 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= 0.647572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337772 9.191252 2 0.648267 17.640245 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= 0.648267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337771 9.191216 2 0.648263 17.640141 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.837002044365519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4557 % Double Excitation Contribution : 7.5443 % ||T1||/||T2|| : 3.5007 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 | | 0.936707 | | 6 1 | 2 3 | 34 | | -0.200011 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100765 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.158372 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192308 Printed all double excitations greater than 0.054934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2321 % Double Excitation Contribution : 5.7679 % ||T1||/||T2|| : 4.0420 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 | | 0.960436 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048684 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058359 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054551 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062133 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056504 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065156 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048033 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338491 9.210803 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338490 9.210769 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.146775748703789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6426 % Double Excitation Contribution : 7.3574 % ||T1||/||T2|| : 3.5485 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 | | 0.937679 | | 6 1 | 2 3 | 34 | | -0.200151 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099025 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155926 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.057839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192502 Printed all double excitations greater than 0.054249 ******************************************************************************* -------------------------- 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= 0.742040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896654370 7.8821974991 2 0.6381370237 17.3645917317 3 0.7330275710 19.9466948714 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.195599872103443 @@ 6 2 -108.847128285381672 @@ 6 3 -108.752237738110040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3798 % Double Excitation Contribution (+/-): 0.3072 % / 1.3131 % ||T1||/||T2|| : 7.7923 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 | | 0.961108 | | 6 1 | 2 3 | 34 | | -0.230627 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057866 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032832 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031656 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2616 % Double Excitation Contribution (+/-): 0.3603 % / 1.3781 % ||T1||/||T2|| : 7.5182 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 | | 0.969688 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030008 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031173 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028485 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026486 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1487 % Double Excitation Contribution (+/-): 0.4931 % / 5.3582 % ||T1||/||T2|| : 4.0113 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 | | 0.801392 | | 6 1 | 2 3 | 34 | | 0.508877 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.056945 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.053185 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.102656 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.082426 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.061545 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.081498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048379 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= 0.733028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289675 7.882465 2 0.638173 17.365579 3 0.733076 19.948011 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.752189386893235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.3071 % / 1.3129 % ||T1||/||T2|| : 7.7927 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 | | 0.961108 | | 6 1 | 2 3 | 34 | | -0.230632 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057863 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032833 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031652 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2618 % Double Excitation Contribution (+/-): 0.3603 % / 1.3779 % ||T1||/||T2|| : 7.5186 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 | | 0.969682 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030008 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031172 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028484 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026486 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1863 % Double Excitation Contribution (+/-): 0.4882 % / 5.3255 % ||T1||/||T2|| : 4.0250 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 | | 0.801487 | | 6 1 | 2 3 | 34 | | 0.509082 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.056900 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.053046 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.102004 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.082352 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.061471 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.080902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194099 Printed all double excitations greater than 0.048223 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= 0.638173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289942 7.889727 2 0.638802 17.382697 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= 0.638802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289942 7.889716 2 0.638800 17.382634 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.846465236382684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3927 % Double Excitation Contribution (+/-): 0.3049 % / 1.3024 % ||T1||/||T2|| : 7.8241 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 | | 0.961177 | | 6 1 | 2 3 | 34 | | -0.230634 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057524 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032696 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031452 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2809 % Double Excitation Contribution (+/-): 0.3567 % / 1.3624 % ||T1||/||T2|| : 7.5611 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 | | 0.969683 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029682 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030924 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028253 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026308 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026223 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290796 7.912958 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290795 7.912944 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.194469958947835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4298 % Double Excitation Contribution (+/-): 0.2985 % / 1.2717 % ||T1||/||T2|| : 7.9175 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 | | 0.961378 | | 6 1 | 2 3 | 34 | | -0.230637 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056539 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032311 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025061 ******************************************************************************* -------------------------- 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= 0.757449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3375043719 9.1839611371 2 0.6475216236 17.6199596846 3 0.7504010658 20.4194517143 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.147760937194860 @@ 7 2 -108.837743685503526 @@ 7 3 -108.734864243279503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3767 % Double Excitation Contribution : 7.6233 % ||T1||/||T2|| : 3.4810 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 | | 0.936294 | | 7 1 | 2 3 | 34 | | -0.199956 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159401 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101511 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1728 % Double Excitation Contribution : 5.8272 % ||T1||/||T2|| : 4.0201 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 | | 0.960153 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049294 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058640 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055229 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065466 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051579 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056994 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194085 Printed all double excitations greater than 0.048279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0380 % Double Excitation Contribution : 12.9620 % ||T1||/||T2|| : 2.5913 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 | | 0.825560 | | 7 1 | 2 3 | 34 | | 0.408124 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.110249 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126558 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.130413 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.101216 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.073164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.186588 Printed all double excitations greater than 0.072005 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= 0.750401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337523 9.184457 2 0.647572 17.621340 3 0.750429 20.420223 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.734835890047705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3817 % Double Excitation Contribution : 7.6183 % ||T1||/||T2|| : 3.4823 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 | | 0.936320 | | 7 1 | 2 3 | 34 | | -0.199961 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159337 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101468 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192231 Printed all double excitations greater than 0.055203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1763 % Double Excitation Contribution : 5.8237 % ||T1||/||T2|| : 4.0213 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 | | 0.960170 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049265 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058627 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055199 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065444 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051554 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056960 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0621 % Double Excitation Contribution : 12.9379 % ||T1||/||T2|| : 2.5941 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 | | 0.825711 | | 7 1 | 2 3 | 34 | | 0.408132 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.110157 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126295 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.130294 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.101081 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.073011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.186614 Printed all double excitations greater than 0.071939 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= 0.647572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337772 9.191252 2 0.648267 17.640245 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= 0.648267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337771 9.191216 2 0.648263 17.640141 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.837002044365533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4557 % Double Excitation Contribution : 7.5443 % ||T1||/||T2|| : 3.5007 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 | | 0.936707 | | 7 1 | 2 3 | 34 | | -0.200011 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.158372 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100765 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192308 Printed all double excitations greater than 0.054934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2321 % Double Excitation Contribution : 5.7679 % ||T1||/||T2|| : 4.0420 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 | | 0.960436 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048684 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058359 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054551 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065156 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051220 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056504 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048033 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338491 9.210803 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338490 9.210769 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.146775748703803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6426 % Double Excitation Contribution : 7.3574 % ||T1||/||T2|| : 3.5485 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 | | 0.937679 | | 7 1 | 2 3 | 34 | | -0.200151 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155926 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099025 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.057839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192502 Printed all double excitations greater than 0.054249 ******************************************************************************* -------------------------- 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= 0.742040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896654370 7.8821974991 2 0.6381370237 17.3645917317 3 0.7330275710 19.9466948714 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.195599872103458 @@ 7 2 -108.847128285381700 @@ 7 3 -108.752237738109699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3798 % Double Excitation Contribution (+/-): 0.3072 % / 1.3131 % ||T1||/||T2|| : 7.7923 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 | | 0.961108 | | 7 1 | 2 3 | 34 | | -0.230627 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032832 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031656 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057866 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2616 % Double Excitation Contribution (+/-): 0.3603 % / 1.3781 % ||T1||/||T2|| : 7.5182 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 | | 0.969688 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030008 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026486 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028485 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1487 % Double Excitation Contribution (+/-): 0.4931 % / 5.3582 % ||T1||/||T2|| : 4.0113 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 | | 0.801392 | | 7 1 | 2 3 | 34 | | 0.508877 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.102656 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.053185 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.056945 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.061545 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.082426 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.081498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048379 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= 0.733028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289675 7.882465 2 0.638173 17.365579 3 0.733076 19.948011 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.752189386892880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.3071 % / 1.3129 % ||T1||/||T2|| : 7.7927 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 | | 0.961108 | | 7 1 | 2 3 | 34 | | -0.230632 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032833 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031652 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057863 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2618 % Double Excitation Contribution (+/-): 0.3603 % / 1.3779 % ||T1||/||T2|| : 7.5186 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 | | 0.969682 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030008 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026486 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028484 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1863 % Double Excitation Contribution (+/-): 0.4882 % / 5.3255 % ||T1||/||T2|| : 4.0250 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 | | 0.801487 | | 7 1 | 2 3 | 34 | | 0.509082 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.102004 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.053046 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.056900 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.061471 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.082352 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.080902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194099 Printed all double excitations greater than 0.048223 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= 0.638173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289942 7.889727 2 0.638802 17.382697 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= 0.638802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289942 7.889716 2 0.638800 17.382634 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.846465236382699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3927 % Double Excitation Contribution (+/-): 0.3049 % / 1.3024 % ||T1||/||T2|| : 7.8241 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 | | 0.961177 | | 7 1 | 2 3 | 34 | | -0.230634 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032696 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031452 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057524 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2809 % Double Excitation Contribution (+/-): 0.3567 % / 1.3624 % ||T1||/||T2|| : 7.5611 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 | | 0.969683 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029682 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026308 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026611 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028253 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026223 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290796 7.912958 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290795 7.912944 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.194469958947849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4298 % Double Excitation Contribution (+/-): 0.2985 % / 1.2717 % ||T1||/||T2|| : 7.9175 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 | | 0.961378 | | 7 1 | 2 3 | 34 | | -0.230637 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032311 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030890 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025061 ******************************************************************************* -------------------------- 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= 0.827531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3529017207 9.6029443113 2 0.3679313913 10.0119224522 3 0.8134107657 22.1340328657 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.132363588389154 @@ 8 2 -109.117333917802782 @@ 8 3 -108.671854543436993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2737 % Double Excitation Contribution : 2.7263 % ||T1||/||T2|| : 5.9733 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 | | 0.678162 | | 7 2 | 1 1 | 25 | | -0.678162 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007635 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007635 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011415 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008207 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008472 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007279 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008251 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010407 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007294 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009749 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016931 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012345 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010795 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011079 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007362 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009741 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019778 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012022 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011079 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009981 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012148 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008451 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010407 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007294 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009749 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009741 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019778 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012022 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011079 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009981 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016931 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012345 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010795 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011079 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007362 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012148 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008451 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008472 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007280 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008251 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011415 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008207 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008545 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019221 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010338 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008496 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019221 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010338 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008496 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009616 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009040 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008892 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007771 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007590 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015940 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008229 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015940 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008229 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010855 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006743 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010855 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006743 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020485 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020485 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013251 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013251 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009113 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008545 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019221 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010338 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008496 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019221 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010338 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008496 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015940 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008229 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009616 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009040 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008892 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007771 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007590 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015940 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008229 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020485 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010855 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006743 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010855 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006743 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013251 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020485 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013251 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009113 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010407 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007294 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009557 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011079 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006796 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010890 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008894 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013833 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009758 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009749 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006955 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008850 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010685 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012148 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008451 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011578 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007295 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.009307 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016990 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011079 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009415 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006989 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008550 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010407 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007294 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.009307 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016990 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011079 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009415 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009758 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009749 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006955 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010685 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012148 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009557 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011079 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006796 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008451 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011578 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006989 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013833 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008850 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008550 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010890 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008894 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.006605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8261 % Double Excitation Contribution : 4.1739 % ||T1||/||T2|| : 4.7915 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 | | 0.676098 | | 7 2 | 1 1 | 25 | | 0.676098 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070019 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043971 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070019 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2643 % Double Excitation Contribution : 9.7357 % ||T1||/||T2|| : 3.0449 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 | | 0.653063 | | 7 2 | 2 1 | 26 | | 0.652992 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.071016 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.071011 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.085692 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.067126 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.068393 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.068399 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.067135 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.085699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.190015 Printed all double excitations greater than 0.062404 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= 0.813411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353003 9.605697 2 0.368048 10.015088 3 0.813520 22.137010 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= 0.813520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353002 9.605677 2 0.368047 10.015065 3 0.813519 22.136990 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.671745874082859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2742 % Double Excitation Contribution : 2.7258 % ||T1||/||T2|| : 5.9739 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 | | 0.678161 | | 7 2 | 1 1 | 25 | | -0.678161 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007635 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007635 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011412 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008206 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008470 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007282 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008251 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010406 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007294 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009745 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016930 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012351 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010799 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011079 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007367 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009742 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019782 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012024 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011079 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009984 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012146 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008451 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010406 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007294 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009745 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009742 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019782 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012024 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011079 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009984 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016930 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012351 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010799 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011079 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007367 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012146 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008451 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008470 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007282 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008251 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011412 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008206 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008545 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019217 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010338 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008496 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019217 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010338 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008496 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009613 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009037 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008892 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007771 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007588 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015935 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008230 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015935 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008230 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010855 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006743 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010855 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006743 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020482 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020482 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013250 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013250 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009110 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008545 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019217 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010338 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008496 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019217 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010338 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008496 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015935 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008230 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009613 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009037 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008892 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007771 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007588 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015935 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008230 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020482 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010855 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006743 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010855 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006743 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013250 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020482 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013250 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009110 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010406 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007294 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009564 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011079 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006803 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010884 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008892 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013826 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009748 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009745 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006953 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008848 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010678 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012146 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008451 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011568 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007294 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.009289 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016995 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011079 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009420 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006987 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008545 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010406 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007294 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.009289 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016995 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011079 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009420 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009748 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009745 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006953 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010678 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012146 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009564 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011079 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006803 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008451 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011568 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006987 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013826 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008848 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008545 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010885 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008892 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.006604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8293 % Double Excitation Contribution : 4.1707 % ||T1||/||T2|| : 4.7934 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 | | 0.676103 | | 7 2 | 1 1 | 25 | | 0.676103 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069936 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043944 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069936 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2870 % Double Excitation Contribution : 9.7130 % ||T1||/||T2|| : 3.0488 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 | | 0.653141 | | 7 2 | 2 1 | 26 | | 0.653073 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.070962 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.070956 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.085554 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.066962 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.068323 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.068330 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.066969 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.085561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.190039 Printed all double excitations greater than 0.062331 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= 0.368047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355664 9.678101 2 0.371055 10.096922 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= 0.371055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355649 9.677715 2 0.371039 10.096483 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.114226365715268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2893 % Double Excitation Contribution : 2.7107 % ||T1||/||T2|| : 5.9910 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 | | 0.678030 | | 7 2 | 1 1 | 25 | | -0.678030 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007618 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007618 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011395 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008229 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008452 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007316 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008260 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010352 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007285 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009641 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016989 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012515 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010945 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011059 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007482 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009802 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019843 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012128 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011059 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010071 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012074 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008430 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010352 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007285 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009641 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009802 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019843 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012128 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011059 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010071 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016989 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012515 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010945 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011059 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007482 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012074 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008430 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008452 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007316 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008260 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011395 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008229 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008543 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019109 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010325 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008484 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019109 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010325 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008484 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009522 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008936 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008830 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007763 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007554 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015766 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008229 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015766 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008229 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010824 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006742 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010824 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006742 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020359 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020359 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013231 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013231 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009060 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008543 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019109 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010325 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008484 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019109 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010325 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008484 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015766 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008229 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009522 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008936 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008830 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007763 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007554 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015766 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008229 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020359 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010824 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006742 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010824 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006742 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013231 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020359 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013231 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009060 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010352 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007285 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009768 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011059 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006954 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010722 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008854 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013665 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009450 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009641 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006871 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008823 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010450 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012074 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008430 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011335 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007262 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.008815 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017096 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011059 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009543 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006939 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008441 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010352 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007285 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.008815 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017096 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011059 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009543 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009450 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009641 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006871 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010450 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012074 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009768 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011059 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006954 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008430 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011335 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006939 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013665 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008823 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008441 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010722 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008854 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.006586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9270 % Double Excitation Contribution : 4.0730 % ||T1||/||T2|| : 4.8530 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 | | 0.676272 | | 7 2 | 1 1 | 25 | | 0.676272 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067259 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043386 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067259 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040364 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355724 9.679753 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.129540922798284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2897 % Double Excitation Contribution : 2.7103 % ||T1||/||T2|| : 5.9913 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 | | 0.678029 | | 7 2 | 1 1 | 25 | | -0.678029 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007618 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007618 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011395 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008228 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008452 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007317 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008259 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010351 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007285 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009641 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016993 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012514 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010946 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011059 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007485 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009805 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019842 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012129 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011059 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010074 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012074 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008430 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010351 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007285 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009641 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009805 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019842 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012129 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011059 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010074 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016993 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012514 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010946 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011059 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007485 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012074 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008430 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008452 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007317 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008259 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011395 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008228 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008543 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019106 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010325 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008484 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019106 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010325 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008484 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009520 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008933 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008828 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007763 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007553 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015764 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008230 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015764 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008230 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010823 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006742 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010823 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006742 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020358 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020358 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013231 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013231 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009060 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008543 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019106 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010325 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008484 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019106 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010325 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008484 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015764 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008230 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009520 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008933 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008828 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007763 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007553 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015764 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008230 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020358 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010823 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006742 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010823 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006742 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013231 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020358 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013231 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009060 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010351 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007285 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009767 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011059 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006959 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010717 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008853 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013659 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009443 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009641 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006871 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008821 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010449 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012074 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008430 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011329 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007262 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.008806 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017095 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011059 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009547 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006937 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008437 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010351 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007285 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.008806 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017095 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011059 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009547 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009443 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009641 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006871 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010449 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012074 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009767 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011059 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006959 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008430 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011329 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006937 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013659 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008821 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008437 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010717 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008853 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.006585 ******************************************************************************* -------------------------- 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= 0.820262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3161416467 8.6026518122 2 0.3454090876 9.3990593912 3 0.7566258596 20.5888369680 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.169123662456968 @@ 8 2 -109.139856221563903 @@ 8 3 -108.728639449553611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2885 % Double Excitation Contribution (+/-): 0.1206 % / 0.5909 % ||T1||/||T2|| : 11.8127 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 | | 0.680170 | | 7 2 | 1 1 | 25 | | 0.680170 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003900 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003900 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005609 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004367 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003453 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003453 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004698 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005897 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004341 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008951 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007637 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006450 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004279 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005998 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008951 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003999 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007637 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005216 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006450 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004279 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004698 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005897 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004341 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005609 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004367 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004308 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009822 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005270 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004386 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004377 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003502 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005027 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004409 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004308 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003804 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003885 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007879 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004118 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004573 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004476 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003591 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008961 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004256 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004587 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005476 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003393 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004661 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011810 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004596 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004194 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010018 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006557 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004251 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004308 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004377 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003502 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009822 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005270 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004386 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007879 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004118 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005027 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004409 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004308 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003804 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003885 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004573 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004476 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003591 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010018 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004587 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005476 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003393 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006557 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008961 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004256 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004661 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011810 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004596 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004194 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004251 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004557 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005330 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003652 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004383 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005683 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006588 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004268 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004817 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003406 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004238 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005066 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006132 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004210 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003725 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005793 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003618 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007682 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006052 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003433 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004305 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004557 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005330 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003652 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007682 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006052 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004268 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004817 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003406 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005066 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006132 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005998 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003999 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004383 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005216 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005683 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004210 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003725 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005793 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003433 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006588 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004238 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004305 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7693 % Double Excitation Contribution (+/-): 0.1489 % / 1.0818 % ||T1||/||T2|| : 8.9585 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 | | 0.682817 | | 7 2 | 1 1 | 25 | | -0.682817 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035948 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.022329 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035948 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8363 % Double Excitation Contribution (+/-): 0.8236 % / 95.3401 % ||T1||/||T2|| : 0.1997 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 | | 0.116920 | | 6 3 | 2 1 | 42 | | -0.041932 | | 7 2 | 2 1 | 26 | | -0.041955 | | 8 1 | 1 3 | 17 | | -0.133492 | | 8 1 | 2 3 | 18 | | -0.046762 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.653222 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.653225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.039173 Printed all double excitations greater than 0.196126 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= 0.756626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316487 8.612036 2 0.345885 9.412014 3 0.758586 20.642178 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= 0.758586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316477 8.611786 2 0.345874 9.411700 3 0.758530 20.640660 Converged root to diff. 0.000056 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.726734988935505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2898 % Double Excitation Contribution (+/-): 0.1203 % / 0.5899 % ||T1||/||T2|| : 11.8235 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 | | 0.680139 | | 7 2 | 1 1 | 25 | | 0.680139 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003899 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003899 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005601 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004366 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003453 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003453 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004702 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005907 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004346 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008939 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007640 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006453 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004284 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005964 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008939 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003990 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007640 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005200 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006453 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004284 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004702 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005907 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004346 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005601 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004366 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004308 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009810 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005269 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004384 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004374 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003501 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005019 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004402 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004305 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003804 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003883 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007863 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004118 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004564 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004462 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003589 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008938 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004248 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004586 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005473 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003393 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004642 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011791 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004590 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004189 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010005 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006555 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004248 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004308 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004374 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003501 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009810 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005269 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004384 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007863 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004118 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005019 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004402 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004305 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003804 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003883 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004564 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004462 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003589 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010005 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004586 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005473 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003393 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006555 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008938 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004248 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004642 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011791 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004590 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004189 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004248 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004552 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005324 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003652 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004392 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005682 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006570 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004250 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004808 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003400 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004234 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005052 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006125 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004208 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003711 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005776 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003613 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007641 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006059 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003429 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004296 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004552 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005324 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003652 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007641 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006059 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004250 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004808 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003400 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005052 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006125 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005964 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003990 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004392 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005200 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005682 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004208 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003711 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005776 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003429 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006570 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004234 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004296 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7751 % Double Excitation Contribution (+/-): 0.1486 % / 1.0763 % ||T1||/||T2|| : 8.9799 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 | | 0.682806 | | 7 2 | 1 1 | 25 | | -0.682806 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035695 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.022273 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035695 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.022273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9054 % Double Excitation Contribution (+/-): 0.8194 % / 95.2752 % ||T1||/||T2|| : 0.2016 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 | | 0.118124 | | 6 3 | 2 1 | 42 | | -0.043195 | | 7 2 | 2 1 | 26 | | -0.043196 | | 8 1 | 1 3 | 17 | | -0.134127 | | 8 1 | 2 3 | 18 | | -0.046811 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.652927 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.652927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.039524 Printed all double excitations greater than 0.196056 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= 0.345874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318342 8.662535 2 0.348440 9.481532 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= 0.348440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318334 8.662300 2 0.348429 9.481240 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.136836145116249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2973 % Double Excitation Contribution (+/-): 0.1184 % / 0.5843 % ||T1||/||T2|| : 11.8871 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 | | 0.679981 | | 7 2 | 1 1 | 25 | | 0.679981 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003886 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003886 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005562 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004356 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003454 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003454 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004725 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005952 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004374 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008879 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007645 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006462 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008879 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003939 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007645 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005115 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006462 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004725 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005952 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004374 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005562 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004356 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004305 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009743 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005260 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004375 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004356 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003499 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004977 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004358 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004286 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003798 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003869 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007773 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004115 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004496 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004391 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003577 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008811 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004202 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004579 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005452 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003391 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004536 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011682 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004555 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004155 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009930 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006540 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004225 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004305 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004356 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003499 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009743 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005260 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004375 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007773 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004115 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004977 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004358 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004286 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003798 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003869 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004496 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004391 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003577 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009930 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004579 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005452 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003391 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006540 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008811 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004202 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004536 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011682 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004555 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004155 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004225 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004522 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005290 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003646 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004431 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005674 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006481 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004141 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004754 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003368 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004209 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004975 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006082 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004199 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003625 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005673 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003593 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007424 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006084 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003407 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004242 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004522 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005290 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003646 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007424 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006084 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004141 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004754 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003368 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004975 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006082 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003939 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004431 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005115 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005674 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004199 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003625 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005673 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003407 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006481 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004209 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004242 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8067 % Double Excitation Contribution (+/-): 0.1463 % / 1.0470 % ||T1||/||T2|| : 9.0996 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 | | 0.682751 | | 7 2 | 1 1 | 25 | | -0.682751 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034366 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.021999 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034366 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.021999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021848 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318434 8.665031 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318434 8.665022 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.166831600819194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2973 % Double Excitation Contribution (+/-): 0.1184 % / 0.5843 % ||T1||/||T2|| : 11.8871 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 | | 0.679981 | | 7 2 | 1 1 | 25 | | 0.679981 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003886 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003886 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005562 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004356 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003454 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003454 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004725 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005952 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004374 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008879 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007645 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006462 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008879 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003939 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007645 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005115 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006462 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004725 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005952 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004374 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005562 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004356 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004305 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009743 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005260 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004375 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004356 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003499 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004977 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004358 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004286 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003798 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003869 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007773 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004115 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004496 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004391 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003577 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008811 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004202 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004579 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005452 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003391 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004536 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011682 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004555 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004155 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009930 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006540 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004225 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004305 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004356 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003499 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009743 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005260 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004375 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007773 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004115 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004977 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004358 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004286 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003798 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003869 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004496 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004391 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003577 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009930 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004579 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005452 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003391 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006540 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008811 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004202 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004536 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011682 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004555 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004155 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004225 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004522 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005290 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003646 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004431 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005674 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006481 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004141 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004754 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003368 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004209 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004975 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006082 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004199 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003625 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005673 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003593 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007424 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006084 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003407 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004242 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004522 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005290 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003646 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007424 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006084 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004141 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004754 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003368 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004975 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006082 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003939 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004431 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005115 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005674 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004199 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003625 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005673 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003407 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006481 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004209 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004242 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003353 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9881250998 Total MP2 energy: -109.4672371625 Total CC2 energy: -109.4752179579 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5806921 | 15.80143 | 127447.174 | 94.37 | | ^1Ag | 2 | 0.6802093 | 18.50944 | 149288.687 | 95.80 | | ^1Ag | 3 | 0.6934130 | 18.86873 | 152186.564 | 97.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5442419 | 14.80957 | 119447.281 | 98.30 | | ^3Ag | 2 | 0.6632511 | 18.04798 | 145566.785 | 98.68 | | ^3Ag | 3 | 0.6744118 | 18.35168 | 148016.269 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5113721 | 13.91514 | 112233.197 | 92.41 | | ^1B3u | 2 | 0.6269450 | 17.06004 | 137598.512 | 96.25 | | ^1B3u | 3 | 0.6363529 | 17.31604 | 139663.327 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4194032 | 11.41254 | 92048.370 | 98.40 | | ^3B3u | 2 | 0.6053279 | 16.47181 | 132854.110 | 98.80 | | ^3B3u | 3 | 0.6357202 | 17.29883 | 139524.458 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5113721 | 13.91514 | 112233.197 | 92.41 | | ^1B2u | 2 | 0.6269450 | 17.06004 | 137598.512 | 96.25 | | ^1B2u | 3 | 0.6363529 | 17.31604 | 139663.327 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4194032 | 11.41254 | 92048.370 | 98.40 | | ^3B2u | 2 | 0.6053279 | 16.47181 | 132854.110 | 98.80 | | ^3B2u | 3 | 0.6357202 | 17.29883 | 139524.458 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6934133 | 18.86874 | 152186.629 | 96.69 | | ^1B1g | 2 | 0.6984900 | 19.00688 | 153300.833 | 96.89 | | ^1B1g | 3 | 0.9683821 | 26.35102 | 212535.301 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6864760 | 18.67996 | 150664.061 | 99.07 | | ^3B1g | 2 | 0.6989941 | 19.02060 | 153411.466 | 98.97 | | ^3B1g | 3 | 0.9626575 | 26.19524 | 211278.890 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3929117 | 10.69167 | 86234.140 | 97.69 | | ^1B1u | 2 | 0.5649069 | 15.37190 | 123982.743 | 96.94 | | ^1B1u | 3 | 0.5934854 | 16.14956 | 130254.999 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2946223 | 8.01708 | 64662.131 | 99.49 | | ^3B1u | 2 | 0.3353840 | 9.12626 | 73608.270 | 99.46 | | ^3B1u | 3 | 0.5738712 | 15.61583 | 125950.175 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3422054 | 9.31188 | 75105.394 | 95.18 | | ^1B2g | 2 | 0.6703241 | 18.24045 | 147119.132 | 96.42 | | ^1B2g | 3 | 0.7548304 | 20.53998 | 165666.132 | 93.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2967945 | 8.07619 | 65138.855 | 98.78 | | ^3B2g | 2 | 0.6595351 | 17.94686 | 144751.232 | 98.85 | | ^3B2g | 3 | 0.7466896 | 20.31846 | 163879.421 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3422054 | 9.31188 | 75105.394 | 95.18 | | ^1B3g | 2 | 0.6703241 | 18.24045 | 147119.132 | 96.42 | | ^1B3g | 3 | 0.7548304 | 20.53998 | 165666.132 | 93.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2967945 | 8.07619 | 65138.855 | 98.78 | | ^3B3g | 2 | 0.6595351 | 17.94686 | 144751.232 | 98.85 | | ^3B3g | 3 | 0.7466896 | 20.31846 | 163879.421 | 98.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3724898 | 10.13596 | 81752.067 | 98.04 | | ^1Au | 2 | 0.3929116 | 10.69167 | 86234.139 | 97.69 | | ^1Au | 3 | 0.8413506 | 22.89431 | 184655.113 | 96.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3353836 | 9.12625 | 73608.193 | 99.46 | | ^3Au | 2 | 0.3715671 | 10.11086 | 81549.555 | 99.29 | | ^3Au | 3 | 0.8336426 | 22.68457 | 182963.400 | 98.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8945259008 2 ^1Ag -108.7950086460 3 ^1Ag -108.7818049444 1 ^3Ag -108.9309760975 2 ^3Ag -108.8119668798 3 ^3Ag -108.8008062058 1 ^1B3u -108.9638458803 2 ^1B3u -108.8482730013 3 ^1B3u -108.8388650097 1 ^3B3u -109.0558147201 2 ^3B3u -108.8698900853 3 ^3B3u -108.8394977439 1 ^1B2u -108.9638458803 2 ^1B2u -108.8482730013 3 ^1B2u -108.8388650097 1 ^3B2u -109.0558147201 2 ^3B2u -108.8698900853 3 ^3B2u -108.8394977439 1 ^1B1g -108.7818046469 2 ^1B1g -108.7767279597 3 ^1B1g -108.5068358657 1 ^3B1g -108.7887419783 2 ^3B1g -108.7762238814 3 ^3B1g -108.5125604938 1 ^1B1u -109.0823063020 2 ^1B1u -108.9103110110 3 ^1B1u -108.8817325097 1 ^3B1u -109.1805956086 2 ^3B1u -109.1398339999 3 ^3B1u -108.9013467322 1 ^1B2g -109.1330126019 2 ^1B2g -108.8048938634 3 ^1B2g -108.7203875143 1 ^3B2g -109.1784234933 2 ^3B2g -108.8156828110 3 ^3B2g -108.7285283677 1 ^1B3g -109.1330126019 2 ^1B3g -108.8048938634 3 ^1B3g -108.7203875143 1 ^3B3g -109.1784234933 2 ^3B3g -108.8156828110 3 ^3B3g -108.7285283677 1 ^1Au -109.1027281310 2 ^1Au -109.0823063085 3 ^1Au -108.6338673503 1 ^3Au -109.1398343514 2 ^3Au -109.1036508417 3 ^3Au -108.6415753590 Total SCF energy: -108.9881250998 Total RSTAR energy: -109.4752179579 Total CCSD energy: -109.4622035454 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5888907 | 16.02453 | 129246.576 | 93.87 | | ^1Ag | 2 | 0.6762967 | 18.40297 | 148429.966 | 92.52 | | ^1Ag | 3 | 0.6776351 | 18.43939 | 148723.714 | 95.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5499944 | 14.96611 | 120709.818 | 98.47 | | ^3Ag | 2 | 0.6597093 | 17.95160 | 144789.462 | 98.77 | | ^3Ag | 3 | 0.6682278 | 18.18340 | 146659.055 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4993042 | 13.58676 | 109584.609 | 86.21 | | ^1B3u | 2 | 0.6189275 | 16.84187 | 135838.881 | 96.03 | | ^1B3u | 3 | 0.6404074 | 17.42637 | 140553.177 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4140493 | 11.26686 | 90873.326 | 98.03 | | ^3B3u | 2 | 0.5989327 | 16.29779 | 131450.535 | 98.90 | | ^3B3u | 3 | 0.6342465 | 17.25873 | 139201.026 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4993042 | 13.58676 | 109584.609 | 86.21 | | ^1B2u | 2 | 0.6189275 | 16.84187 | 135838.881 | 96.03 | | ^1B2u | 3 | 0.6404074 | 17.42637 | 140553.177 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4140493 | 11.26686 | 90873.326 | 98.03 | | ^3B2u | 2 | 0.5989327 | 16.29779 | 131450.535 | 98.90 | | ^3B2u | 3 | 0.6342465 | 17.25873 | 139201.026 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6776348 | 18.43938 | 148723.656 | 94.17 | | ^1B1g | 2 | 0.6841513 | 18.61670 | 150153.860 | 95.21 | | ^1B1g | 3 | 0.8146881 | 22.16879 | 178803.364 | 3.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6724926 | 18.29945 | 147595.062 | 98.56 | | ^3B1g | 2 | 0.6834929 | 18.59879 | 150009.349 | 98.32 | | ^3B1g | 3 | 0.7537700 | 20.51113 | 165433.400 | 2.94 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3761122 | 10.23453 | 82547.089 | 96.43 | | ^1B1u | 2 | 0.5631925 | 15.32525 | 123606.476 | 96.03 | | ^1B1u | 3 | 0.6059123 | 16.48771 | 132982.388 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2738281 | 7.45124 | 60098.323 | 99.41 | | ^3B1u | 2 | 0.3193637 | 8.69033 | 70092.231 | 99.36 | | ^3B1u | 3 | 0.5804151 | 15.79390 | 127386.386 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3411244 | 9.28247 | 74868.158 | 94.24 | | ^1B2g | 2 | 0.6610232 | 17.98735 | 145077.811 | 95.58 | | ^1B2g | 3 | 0.7574487 | 20.61123 | 166240.778 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2928066 | 7.96767 | 64263.614 | 98.73 | | ^3B2g | 2 | 0.6505362 | 17.70199 | 142776.201 | 98.72 | | ^3B2g | 3 | 0.7420401 | 20.19194 | 162858.967 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3411244 | 9.28247 | 74868.158 | 94.24 | | ^1B3g | 2 | 0.6610232 | 17.98735 | 145077.811 | 95.58 | | ^1B3g | 3 | 0.7574487 | 20.61123 | 166240.778 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2928066 | 7.96767 | 64263.614 | 98.73 | | ^3B3g | 2 | 0.6505362 | 17.70199 | 142776.201 | 98.72 | | ^3B3g | 3 | 0.7420401 | 20.19194 | 162858.967 | 97.58 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3593228 | 9.77767 | 78862.249 | 97.45 | | ^1Au | 2 | 0.3761125 | 10.23454 | 82547.147 | 96.43 | | ^1Au | 3 | 0.8275313 | 22.51827 | 181622.127 | 93.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3193635 | 8.69032 | 70092.187 | 99.36 | | ^3Au | 2 | 0.3533420 | 9.61492 | 77549.604 | 98.99 | | ^3Au | 3 | 0.8202617 | 22.32046 | 180026.630 | 98.22 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8733128111 2 ^1Ag -108.7859068519 3 ^1Ag -108.7845684364 1 ^3Ag -108.9122091425 2 ^3Ag -108.8024942080 3 ^3Ag -108.7939757171 1 ^1B3u -108.9628993238 2 ^1B3u -108.8432760591 3 ^1B3u -108.8217961455 1 ^3B3u -109.0481542008 2 ^3B3u -108.8632708318 3 ^3B3u -108.8279569954 1 ^1B2u -108.9628993238 2 ^1B2u -108.8432760591 3 ^1B2u -108.8217961455 1 ^3B2u -109.0481542008 2 ^3B2u -108.8632708318 3 ^3B2u -108.8279569954 1 ^1B1g -108.7845687041 2 ^1B1g -108.7780522138 3 ^1B1g -108.6475154688 1 ^3B1g -108.7897109536 2 ^3B1g -108.7787106529 3 ^3B1g -108.7084335079 1 ^1B1u -109.0860913323 2 ^1B1u -108.8990109972 3 ^1B1u -108.8562911975 1 ^3B1u -109.1883754365 2 ^3B1u -109.1428398416 3 ^3B1u -108.8817884584 1 ^1B2g -109.1210791159 2 ^1B2g -108.8011803933 3 ^1B2g -108.7047548233 1 ^3B2g -109.1693969734 2 ^3B2g -108.8116672996 3 ^3B2g -108.7201634870 1 ^1B3g -109.1210791159 2 ^1B3g -108.8011803933 3 ^1B3g -108.7047548232 1 ^3B3g -109.1693969734 2 ^3B3g -108.8116672996 3 ^3B3g -108.7201634870 1 ^1Au -109.1028806980 2 ^1Au -109.0860910644 3 ^1Au -108.6346722374 1 ^3Au -109.1428400412 2 ^3Au -109.1088615484 3 ^3Au -108.6419418591 Total SCF energy: -108.9881250998 Total RSTAR energy: -109.4622035454 Total CC3 energy: -109.4852653091 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5819901 | 15.83676 | 127732.053 | 91.35 | | ^1Ag | 2 | 0.6471626 | 17.61019 | 142035.774 | 31.79 | | ^1Ag | 3 | 0.6653077 | 18.10394 | 146018.167 | 92.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5443327 | 14.81205 | 119467.224 | 98.02 | | ^3Ag | 2 | 0.6505222 | 17.70161 | 142773.117 | 98.42 | | ^3Ag | 3 | 0.6616523 | 18.00448 | 145215.896 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4880940 | 13.28171 | 107124.242 | 77.20 | | ^1B3u | 2 | 0.6069250 | 16.51527 | 133204.634 | 94.95 | | ^1B3u | 3 | 0.6334168 | 17.23615 | 139018.926 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4116533 | 11.20166 | 90347.448 | 97.09 | | ^3B3u | 2 | 0.5889426 | 16.02594 | 129257.956 | 98.57 | | ^3B3u | 3 | 0.6195218 | 16.85805 | 135969.314 | 84.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4880940 | 13.28171 | 107124.242 | 77.20 | | ^1B2u | 2 | 0.6069250 | 16.51527 | 133204.634 | 94.95 | | ^1B2u | 3 | 0.6334168 | 17.23615 | 139018.926 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4116533 | 11.20166 | 90347.448 | 97.09 | | ^3B2u | 2 | 0.5889426 | 16.02594 | 129257.956 | 98.57 | | ^3B2u | 3 | 0.6195218 | 16.85805 | 135969.314 | 84.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6653094 | 18.10399 | 146018.537 | 90.70 | | ^1B1g | 2 | 0.6716486 | 18.27649 | 147409.820 | 92.63 | | ^1B1g | 3 | 0.6931111 | 18.86051 | 152120.296 | 1.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6517137 | 17.73403 | 143034.619 | 61.30 | | ^3B1g | 2 | 0.6666726 | 18.14108 | 146317.714 | 87.66 | | ^3B1g | 3 | 0.6667572 | 18.14339 | 146336.296 | 38.69 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3710382 | 10.09646 | 81433.467 | 95.93 | | ^1B1u | 2 | 0.5391136 | 14.67003 | 118321.766 | 95.54 | | ^1B1u | 3 | 0.5980049 | 16.27254 | 131246.894 | 92.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2750838 | 7.48541 | 60373.924 | 99.34 | | ^3B1u | 2 | 0.3184434 | 8.66529 | 69890.255 | 99.30 | | ^3B1u | 3 | 0.5739241 | 15.61727 | 125961.771 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3384896 | 9.21077 | 74289.871 | 92.64 | | ^1B2g | 2 | 0.6482633 | 17.64014 | 142277.340 | 94.23 | | ^1B2g | 3 | 0.7504294 | 20.42022 | 164700.219 | 87.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2907954 | 7.91294 | 63822.202 | 98.43 | | ^3B2g | 2 | 0.6388001 | 17.38263 | 140200.409 | 98.28 | | ^3B2g | 3 | 0.7330759 | 19.94801 | 160891.566 | 94.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3384896 | 9.21077 | 74289.871 | 92.64 | | ^1B3g | 2 | 0.6482633 | 17.64014 | 142277.340 | 94.23 | | ^1B3g | 3 | 0.7504294 | 20.42022 | 164700.219 | 87.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2907954 | 7.91294 | 63822.202 | 98.43 | | ^3B3g | 2 | 0.6388001 | 17.38263 | 140200.409 | 98.28 | | ^3B3g | 3 | 0.7330759 | 19.94801 | 160891.566 | 94.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3557244 | 9.67975 | 78072.478 | 97.29 | | ^1Au | 2 | 0.3710389 | 10.09648 | 81433.635 | 95.93 | | ^1Au | 3 | 0.8135194 | 22.13699 | 178546.876 | 90.29 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3184337 | 8.66502 | 69888.120 | 99.30 | | ^3Au | 2 | 0.3484292 | 9.48124 | 76471.362 | 98.81 | | ^3Au | 3 | 0.7585303 | 20.64066 | 166478.161 | 3.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9032752495 2 ^1Ag -108.8381026968 3 ^1Ag -108.8199575816 1 ^3Ag -108.9409325785 2 ^3Ag -108.8347431190 3 ^3Ag -108.8236129949 1 ^1B3u -108.9971713458 2 ^1B3u -108.8783403355 3 ^1B3u -108.8518484679 1 ^3B3u -109.0736120423 2 ^3B3u -108.8963227230 3 ^3B3u -108.8657435231 1 ^1B2u -108.9971713458 2 ^1B2u -108.8783403355 3 ^1B2u -108.8518484679 1 ^3B2u -109.0736120423 2 ^3B2u -108.8963227230 3 ^3B2u -108.8657435231 1 ^1B1g -108.8199558936 2 ^1B1g -108.8136167424 3 ^1B1g -108.7921542360 1 ^3B1g -108.8335516274 2 ^3B1g -108.8185927462 3 ^3B1g -108.8185080779 1 ^1B1u -109.1142271310 2 ^1B1u -108.9461516725 3 ^1B1u -108.8872604532 1 ^3B1u -109.2101814692 2 ^3B1u -109.1668218745 3 ^3B1u -108.9113412445 1 ^1B2g -109.1467757487 2 ^1B2g -108.8370020444 3 ^1B2g -108.7348358900 1 ^3B2g -109.1944699589 2 ^3B2g -108.8464652364 3 ^3B2g -108.7521893869 1 ^1B3g -109.1467757487 2 ^1B3g -108.8370020444 3 ^1B3g -108.7348358900 1 ^3B3g -109.1944699589 2 ^3B3g -108.8464652364 3 ^3B3g -108.7521893869 1 ^1Au -109.1295409228 2 ^1Au -109.1142263657 3 ^1Au -108.6717458741 1 ^3Au -109.1668316008 2 ^3Au -109.1368361451 3 ^3Au -108.7267349889 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 96520.295 28989.908 Date and time (Linux) : Fri Jan 24 15:48:38 2020 Host name : nazare116 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 hours 48 minutes 45 seconds Total wall time used in DALTON: 8 hours 3 minutes 11 seconds Date and time (Linux) : Fri Jan 24 15:48:38 2020 Host name : nazare116