************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 25 09:22:22 2020 Host name : nazare021.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.20000000 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 1.2000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.293229 0.000000 1.000000 0.000000 IC 11.293229 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44750.62 MHz ( 1.492720 cm-1) @ Nuclear repulsion energy : 20.416666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 1.69 seconds Total CPU time used in HERMIT: 1.86 seconds Total wall time used in HERMIT: 0.62 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 -15.682495 -1.298979 -0.508019 Huckel EHT eigenvalues for symmetry : 2 -0.619055 Huckel EHT eigenvalues for symmetry : 3 -0.619055 Huckel EHT eigenvalues for symmetry : 5 -15.681787 -0.832970 -0.273349 Huckel EHT eigenvalues for symmetry : 6 -0.398345 Huckel EHT eigenvalues for symmetry : 7 -0.398345 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 09:22:22 2020 Host name : nazare021.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -108.668625390 2.45D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013006 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.889340226 4.48D-01 -2.21D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005752 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.897944994 9.29D-02 -8.60D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009309 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.898682401 2.03D-02 -7.37D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008665 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.898723310 3.65D-03 -4.09D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008840 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.898724897 4.26D-04 -1.59D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008816 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.898724914 3.32D-05 -1.71D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008820 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.898724914 4.95D-06 -1.03D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008819 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.898724914 7.23D-07 -2.90D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.898724914387 7.23D-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 -15.73782837 -1.35374982 -0.61561224 0.27407481 0.39989917 0.76695860 1.11103781 1.25691908 1.65423673 2.48321536 2.84918350 2.94579513 3.03277499 3.33248788 4.33493523 6.61631274 6.73459128 7.03670511 7.24732368 8.64177872 8.78402004 8.92645538 9.10359826 2 B3u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622 2.57307690 3.15043400 3.47484389 6.72041035 7.07145796 8.66404273 8.71585717 9.19520984 9.78839754 11.02651810 25.93009555 3 B2u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622 2.57307690 3.15043400 3.47484389 6.72041035 7.07145796 8.66404273 8.71585717 9.19520984 9.78839754 11.02651810 25.93009555 4 B1g 0.76695860 2.48321536 2.94579513 6.73459128 7.03670511 8.78402004 8.92645538 10.49487082 5 B1u -15.73627727 -0.83196015 0.27862243 0.53868403 0.68573391 1.09457215 1.22131972 1.47951215 2.70562760 3.09623664 3.15754844 3.18855413 3.47584059 4.73253761 5.41883931 6.78884032 7.22389208 7.94943761 8.62033704 9.01754926 9.09707473 9.67302695 6 B2g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174 3.05859971 3.36446003 4.53112726 7.73907296 8.09432457 8.71200829 8.86230216 9.50209145 11.24286723 15.95524186 26.26808715 7 B3g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174 3.05859971 3.36446003 4.53112726 7.73907296 8.09432457 8.71200829 8.86230216 9.50209145 11.24286723 15.95524186 26.26808715 8 Au 1.09457215 3.09623664 3.47584059 7.22389208 8.62033704 9.09707473 9.67302695 11.40191493 E(LUMO) : 0.07854696 au (symmetry 7) - E(HOMO) : -0.55028774 au (symmetry 2) ------------------------------------------ gap : 0.62883470 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.473 0.283 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.898724914387 @ Nuclear repulsion: 20.416666666667 @ Electronic energy: -129.315391581053 @ Final gradient norm: 0.000000723203 Date and time (Linux) : Sat Jan 25 09:22:23 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0087 0.0030 0.0894 0.0074 0.0000 0.1986 2 N :s 0.0069 0.6354 0.2374 0.0884 0.0157 0.0000 1.1845 3 N :s 0.0009 0.0083 -0.0225 -0.7906 -0.1680 -0.0000 -1.8982 4 N :s -0.0055 -0.0503 0.0383 -0.2138 -0.1132 0.0000 1.3787 5 N :s -0.0031 -0.0995 0.1794 3.1924 0.2832 -0.0000 3.6224 6 N :pz -0.0095 -0.2587 0.6861 -0.1377 0.1834 0.0000 -0.0291 7 N :pz 0.0053 0.0018 -0.0078 0.1335 -0.7194 -0.0000 -0.4451 8 N :pz 0.0050 0.0508 -0.0453 -0.6111 3.3091 -0.0000 2.1233 9 N :pz 0.0023 0.0497 -0.0564 0.1262 -1.7277 0.0000 -0.9046 10 N :dxx -0.0006 0.0003 0.0014 -0.0306 -0.0048 0.0787 -0.0776 11 N :dyy -0.0006 0.0003 0.0014 -0.0306 -0.0048 -0.0787 -0.0776 12 N :dzz -0.0009 0.0038 -0.0023 -0.0276 -0.0019 -0.0000 -0.0267 13 N :dxx 0.0010 -0.0063 0.0014 -0.0465 0.0116 -0.3494 -0.0757 14 N :dyy 0.0010 -0.0063 0.0014 -0.0465 0.0116 0.3494 -0.0757 15 N :dzz 0.0029 0.0110 -0.0172 -0.0799 -0.0761 0.0000 -0.3091 16 N :dxx 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 0.3396 -1.3229 17 N :dyy 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 -0.3396 -1.3229 18 N :dzz 0.0004 0.0108 -0.0206 -0.5953 -0.0405 -0.0000 -0.8264 19 N :fxxz -0.0002 -0.0002 0.0001 0.0048 -0.0203 -0.0016 -0.0090 20 N :fyyz -0.0002 -0.0002 0.0001 0.0048 -0.0203 0.0016 -0.0090 21 N :fzzz -0.0003 -0.0015 0.0011 0.0042 -0.0178 -0.0000 -0.0075 22 N :fxxz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 0.0006 -0.2096 23 N :fyyz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 -0.0006 -0.2096 24 N :fzzz -0.0003 -0.0042 0.0019 0.0665 -0.3666 0.0000 -0.2460 25 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 0.0332 -0.0250 26 N :g500 -0.0002 0.0009 -0.0001 -0.0187 -0.0043 0.0000 -0.0500 27 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 0.0333 -0.0406 28 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 -0.0332 -0.0250 29 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 -0.0333 -0.0406 Orbital 8 9 10 11 12 13 1 N :s -0.1207 -0.0692 -0.0000 0.2590 -0.0000 -0.3193 2 N :s -0.7335 -0.3308 -0.0000 0.6941 -0.0000 -0.6797 3 N :s 0.8391 0.6083 0.0000 -3.8375 0.0000 3.6144 4 N :s -1.6311 -2.6385 -0.0000 5.3615 -0.0000 -6.3379 5 N :s -1.0383 0.3995 0.0000 2.5960 0.0000 -1.6878 6 N :pz -0.4869 0.4234 -0.0000 -0.1222 -0.0000 0.1534 7 N :pz -1.2974 2.3806 -0.0000 -0.5916 -0.0000 -0.6533 8 N :pz 5.9997 -9.3481 0.0000 3.3179 0.0000 3.3572 9 N :pz -1.3212 0.1266 -0.0000 -0.7631 -0.0000 -0.6738 10 N :dxx 0.0133 -0.0161 -0.0786 -0.1380 -0.1744 0.0995 11 N :dyy 0.0133 -0.0161 0.0786 -0.1380 0.1744 0.0995 12 N :dzz 0.0771 0.1163 0.0000 -0.0253 0.0000 0.1882 13 N :dxx 0.1475 0.2352 0.5078 0.0556 1.2062 0.5259 14 N :dyy 0.1475 0.2352 -0.5078 0.0556 -1.2062 0.5259 15 N :dzz -0.1650 -0.4162 -0.0000 -1.1572 -0.0000 -0.3598 16 N :dxx 0.2274 -0.1876 -0.1598 -1.3144 -0.2460 0.7328 17 N :dyy 0.2274 -0.1876 0.1598 -1.3144 0.2460 0.7328 18 N :dzz 1.0540 1.1125 0.0000 -0.5898 0.0000 1.4393 19 N :fxxz -0.0364 0.0532 0.0278 -0.0197 -0.0150 -0.0319 20 N :fyyz -0.0364 0.0532 -0.0278 -0.0197 0.0150 -0.0319 21 N :fzzz -0.0258 0.0710 -0.0000 0.0049 0.0000 -0.0093 22 N :fxxz -0.6044 1.1194 -0.2920 -0.3806 0.1324 -0.4051 23 N :fyyz -0.6044 1.1194 0.2920 -0.3806 -0.1324 -0.4051 24 N :fzzz -0.6847 1.0963 -0.0000 -0.4668 -0.0000 -0.5455 25 N :g500 0.0031 -0.0100 -0.0370 -0.0530 -0.0841 0.0258 26 N :g500 0.0063 -0.0200 -0.0000 -0.1059 -0.0000 0.0516 27 N :g500 0.0188 0.0385 -0.0412 -0.0698 -0.0755 0.0871 28 N :g500 0.0031 -0.0100 0.0370 -0.0530 0.0841 0.0258 29 N :g500 0.0188 0.0385 0.0412 -0.0698 0.0755 0.0871 30 N :g500 0.0288 0.0441 0.0000 0.0134 0.0000 0.0744 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199 2 N :px -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826 3 N :px -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497 4 N :px 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113 5 N :dxz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351 6 N :dxz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219 7 N :dxz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931 8 N :fxxx 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765 9 N :fxyy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765 10 N :fxzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795 11 N :fxxx 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429 12 N :fxyy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429 13 N :fxzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482 14 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187 15 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187 16 N :g500 -0.0013 0.0064 -0.0608 0.0081 -0.0000 -0.1350 -0.0172 Orbital 8 9 10 11 1 N :px -0.0789 -0.0000 -0.8465 -3.9712 2 N :px -0.2784 0.0000 0.1298 0.5164 3 N :px 0.7114 0.0000 1.1354 5.2222 4 N :px 0.0314 0.0000 0.1485 0.7971 5 N :dxz -0.1803 -0.0000 -0.5720 0.4285 6 N :dxz 1.3718 0.0000 2.6122 -1.6196 7 N :dxz -0.5343 0.0000 -0.2961 0.1329 8 N :fxxx 0.0055 0.0010 -0.0409 0.1643 9 N :fxyy 0.0055 -0.0030 -0.0409 0.1643 10 N :fxzz -0.0548 -0.0000 0.2238 -0.0060 11 N :fxxx -0.2430 -0.0140 -0.0946 -0.5320 12 N :fxyy -0.2430 0.0420 -0.0946 -0.5320 13 N :fxzz 0.3623 0.0000 -0.1748 -0.4455 14 N :g500 -0.0829 -0.1370 -0.1386 0.1608 15 N :g500 -0.0829 0.4109 -0.1386 0.1608 16 N :g500 -0.0612 -0.0000 -0.4150 0.1678 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199 2 N :py -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826 3 N :py -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497 4 N :py 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113 5 N :dyz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351 6 N :dyz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219 7 N :dyz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931 8 N :fxxy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765 9 N :fyyy 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765 10 N :fyzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795 11 N :fxxy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429 12 N :fyyy 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429 13 N :fyzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482 14 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187 15 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187 16 N :g500 -0.0013 0.0064 -0.0608 0.0081 0.0000 -0.1350 -0.0172 Orbital 8 9 10 11 1 N :py -0.0789 0.0000 -0.8465 -3.9712 2 N :py -0.2784 -0.0000 0.1298 0.5164 3 N :py 0.7114 -0.0000 1.1354 5.2222 4 N :py 0.0314 -0.0000 0.1485 0.7971 5 N :dyz -0.1803 -0.0000 -0.5720 0.4285 6 N :dyz 1.3718 0.0000 2.6122 -1.6196 7 N :dyz -0.5343 0.0000 -0.2961 0.1329 8 N :fxxy 0.0055 -0.0030 -0.0409 0.1643 9 N :fyyy 0.0055 0.0010 -0.0409 0.1643 10 N :fyzz -0.0548 0.0000 0.2238 -0.0060 11 N :fxxy -0.2430 0.0420 -0.0946 -0.5320 12 N :fyyy -0.2430 -0.0140 -0.0946 -0.5320 13 N :fyzz 0.3623 0.0000 -0.1748 -0.4455 14 N :g500 -0.0829 0.4109 -0.1386 0.1608 15 N :g500 -0.0829 -0.1370 -0.1386 0.1608 16 N :g500 -0.0612 -0.0000 -0.4150 0.1678 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1575 0.1571 -0.3487 -0.0709 0.0000 1.9833 1.5290 2 N :dxy -0.6988 -1.0157 2.4123 0.1165 -0.0000 -7.4784 -5.6261 3 N :dxy 0.6792 0.3197 -0.4921 0.0246 0.0000 0.5804 0.4137 4 N :fxyz -0.0033 -0.0557 -0.0300 -0.1430 -0.0000 -0.5188 0.6419 5 N :fxyz 0.0012 0.5840 0.2647 0.1312 0.0000 0.1840 -0.2908 6 N :g500 0.0664 0.0740 -0.1682 -0.0884 0.2025 0.7655 0.5486 7 N :g500 0.0664 0.0740 -0.1682 -0.0884 -0.2025 0.7655 0.5486 8 N :g500 0.0666 0.0825 -0.1510 0.3885 0.0000 0.7351 0.6535 Orbital 8 1 N :dxy -2.2414 2 N :dxy 13.7023 3 N :dxy -0.7159 4 N :fxyz -0.0234 5 N :fxyz 0.0420 6 N :g500 -1.5244 7 N :g500 -1.5244 8 N :g500 -1.5184 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0026 0.0366 -0.0976 0.0207 0.0000 -0.1564 2 N :s 0.0060 0.6636 -0.1318 -0.4073 -0.3422 -0.0000 -0.7874 3 N :s 0.0013 0.0084 -0.0007 1.0802 -0.8283 0.0000 0.6390 4 N :s -0.0040 0.0245 -1.4495 1.8645 0.4565 -0.0000 4.5866 5 N :s -0.0040 0.0079 -4.2589 -14.7340 13.2523 -0.0000 -0.3091 6 N :pz -0.0091 0.2803 0.0520 0.3827 0.6460 0.0000 -0.7467 7 N :pz 0.0058 -0.0009 -0.2040 0.1539 0.1621 -0.0000 0.8458 8 N :pz 0.0018 -0.0416 1.9035 -0.4686 -2.0501 0.0000 -6.7750 9 N :pz 0.0024 -0.0235 3.1226 4.0385 -4.9801 -0.0000 -1.4947 10 N :dxx -0.0006 0.0022 -0.0082 0.0329 -0.0227 -0.0808 0.0363 11 N :dyy -0.0006 0.0022 -0.0082 0.0329 -0.0227 0.0808 0.0363 12 N :dzz -0.0009 0.0016 -0.0283 0.0354 0.0155 0.0000 0.0952 13 N :dxx 0.0010 -0.0007 -0.0170 0.0679 -0.0441 0.3643 0.0827 14 N :dyy 0.0010 -0.0007 -0.0170 0.0679 -0.0441 -0.3643 0.0827 15 N :dzz 0.0031 -0.0075 0.0823 0.0848 -0.1322 0.0000 -0.1661 16 N :dxx 0.0005 0.0053 -0.0218 1.1204 -0.8439 -0.5135 0.7024 17 N :dyy 0.0005 0.0053 -0.0218 1.1204 -0.8439 0.5135 0.7024 18 N :dzz 0.0008 0.0034 -0.7848 1.0457 0.3420 -0.0000 2.8290 19 N :fxxz -0.0002 0.0003 -0.0019 0.0030 0.0012 -0.0024 0.0146 20 N :fyyz -0.0002 0.0003 -0.0019 0.0030 0.0012 0.0024 0.0146 22 N :fxxz 0.0001 0.0026 -0.0985 0.0475 0.1001 0.0089 0.3818 23 N :fyyz 0.0001 0.0026 -0.0985 0.0475 0.1001 -0.0089 0.3818 24 N :fzzz 0.0000 0.0023 -0.0047 0.0615 -0.0361 -0.0000 0.1334 25 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 -0.0326 0.0046 26 N :g500 -0.0002 0.0008 0.0014 0.0228 -0.0205 -0.0000 0.0092 27 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 -0.0347 0.0403 28 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 0.0326 0.0046 29 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 0.0347 0.0403 30 N :g500 -0.0003 0.0007 -0.0208 0.0109 0.0175 -0.0000 0.0647 Orbital 8 9 10 11 12 1 N :s -0.1866 -0.0891 0.0000 0.2870 -0.2854 2 N :s -1.2019 -0.3625 0.0000 0.6601 -0.6537 3 N :s 2.8829 -1.8069 0.0000 -5.3049 4.0492 4 N :s -3.6218 12.4642 -0.0000 5.3166 -8.7751 5 N :s -18.7815 8.3336 -0.0000 11.5548 -5.7269 6 N :pz 0.3075 0.7659 -0.0000 -0.1131 0.0103 7 N :pz -0.2743 3.4971 -0.0000 -2.8280 -2.8985 8 N :pz 4.0327 -22.2886 0.0000 10.0938 13.1344 9 N :pz 5.3219 -3.7782 0.0000 -2.4920 1.1467 10 N :dxx 0.0747 -0.0015 -0.1460 -0.1319 0.1131 11 N :dyy 0.0747 -0.0015 0.1460 -0.1319 0.1131 12 N :dzz 0.0209 0.1427 -0.0000 -0.1285 0.1146 13 N :dxx 0.1767 -0.0263 1.1172 -0.3362 0.3357 14 N :dyy 0.1767 -0.0263 -1.1172 -0.3362 0.3357 15 N :dzz 0.3478 -0.7465 0.0000 -0.4171 0.3265 16 N :dxx 2.2734 -0.4202 -0.4206 -2.4515 0.9704 17 N :dyy 2.2734 -0.4202 0.4206 -2.4515 0.9704 18 N :dzz 0.0855 3.9954 -0.0000 -2.3123 -0.3205 19 N :fxxz -0.0039 0.0664 -0.0104 -0.0694 -0.0810 20 N :fyyz -0.0039 0.0664 0.0104 -0.0694 -0.0810 21 N :fzzz -0.0070 0.0327 -0.0000 -0.0277 -0.0420 22 N :fxxz -0.1817 1.4788 0.1096 -0.8488 -0.9720 23 N :fyyz -0.1817 1.4788 -0.1096 -0.8488 -0.9720 24 N :fzzz 0.0330 0.7915 -0.0000 -1.2615 -1.2868 25 N :g500 0.0311 -0.0220 -0.0673 -0.0515 0.0364 26 N :g500 0.0622 -0.0439 -0.0000 -0.1030 0.0729 27 N :g500 0.0314 0.0418 -0.0778 -0.0809 0.0814 28 N :g500 0.0311 -0.0220 0.0673 -0.0515 0.0364 29 N :g500 0.0314 0.0418 0.0778 -0.0809 0.0814 30 N :g500 -0.0140 0.1462 -0.0000 -0.0491 0.0281 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013 2 N :px 0.0932 -0.9077 0.8853 -3.0875 -0.0000 0.8216 -2.9610 3 N :px -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245 4 N :px 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780 5 N :dxz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716 6 N :dxz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654 7 N :dxz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919 8 N :fxxx 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815 9 N :fxyy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815 10 N :fxzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189 11 N :fxxx 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090 12 N :fxyy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090 13 N :fxzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837 14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291 15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291 16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674 Orbital 8 9 10 1 N :px -0.1113 -0.0000 -1.7068 2 N :px -0.3632 -0.0000 0.4420 3 N :px 2.4598 0.0000 0.5939 4 N :px 0.3849 -0.0000 -0.1487 5 N :dxz -0.1277 -0.0000 0.8344 6 N :dxz -0.3273 0.0000 -2.7747 7 N :dxz -1.6109 -0.0000 1.5018 8 N :fxxx 0.0097 0.0166 0.0123 9 N :fxyy 0.0097 -0.0498 0.0123 10 N :fxzz -0.0652 0.0000 0.2080 11 N :fxxx -0.2481 0.0111 -0.0411 12 N :fxyy -0.2481 -0.0332 -0.0411 13 N :fxzz 0.9565 -0.0000 -0.8356 14 N :g500 -0.0745 -0.1533 0.1589 15 N :g500 -0.0745 0.4600 0.1589 16 N :g500 -0.0799 -0.0000 0.5870 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013 2 N :py 0.0932 -0.9077 0.8853 -3.0875 0.0000 0.8216 -2.9610 3 N :py -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245 4 N :py 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780 5 N :dyz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716 6 N :dyz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654 7 N :dyz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919 8 N :fxxy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815 9 N :fyyy 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815 10 N :fyzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189 11 N :fxxy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090 12 N :fyyy 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090 13 N :fyzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837 14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291 15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291 16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674 Orbital 8 9 10 1 N :py -0.1113 -0.0000 -1.7068 2 N :py -0.3632 -0.0000 0.4420 3 N :py 2.4598 0.0000 0.5939 4 N :py 0.3849 -0.0000 -0.1487 5 N :dyz -0.1277 0.0000 0.8344 6 N :dyz -0.3273 -0.0000 -2.7747 7 N :dyz -1.6109 -0.0000 1.5018 8 N :fxxy 0.0097 -0.0498 0.0123 9 N :fyyy 0.0097 0.0166 0.0123 10 N :fyzz -0.0652 0.0000 0.2080 11 N :fxxy -0.2481 -0.0332 -0.0411 12 N :fyyy -0.2481 0.0111 -0.0411 13 N :fyzz 0.9565 -0.0000 -0.8356 14 N :g500 -0.0745 0.4600 0.1589 15 N :g500 -0.0745 -0.1533 0.1589 16 N :g500 -0.0799 0.0000 0.5870 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1615 -0.2920 0.0269 0.0000 -1.1164 0.3374 -1.1335 2 N :dxy -0.7286 2.2345 -0.2967 -0.0000 3.7981 -1.2026 2.2313 3 N :dxy 1.0270 -0.8412 -0.3572 0.0000 -0.5405 0.3606 -0.2583 4 N :fxyz 0.0048 -0.0208 -0.0904 -0.0000 0.1510 0.8522 0.0530 5 N :fxyz -0.0179 0.2193 1.0919 0.0000 0.2667 -0.6751 -0.3371 6 N :g500 0.0651 -0.1346 0.0125 0.2058 -0.3021 0.1011 -0.2117 7 N :g500 0.0651 -0.1346 0.0125 -0.2058 -0.3021 0.1011 -0.2117 8 N :g500 0.0695 -0.1556 0.0170 0.0000 -0.8581 0.2451 0.1740 Orbital 8 1 N :dxy -3.3442 2 N :dxy 17.7692 3 N :dxy -1.2133 4 N :fxyz 0.0233 5 N :fxyz -0.1805 6 N :g500 -1.9296 7 N :g500 -1.9296 8 N :g500 -1.7849 Total CPU time used in SIRIUS : 0.51 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Sat Jan 25 09:22:23 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.4268561875540797 Iter. 1: Coupled cluster CC2 energy : -109.4260508223773058 Iter. 2: Coupled cluster CC2 energy : -109.4392698317174819 Iter. 3: Coupled cluster CC2 energy : -109.4422618215599812 Iter. 4: Coupled cluster CC2 energy : -109.4421585683533493 Iter. 5: Coupled cluster CC2 energy : -109.4421578380796376 Iter. 6: Coupled cluster CC2 energy : -109.4421637174820319 Iter. 7: Coupled cluster CC2 energy : -109.4421643866863150 Iter. 8: Coupled cluster CC2 energy : -109.4421644303378542 Iter. 9: Coupled cluster CC2 energy : -109.4421643028072566 Iter. 10: Coupled cluster CC2 energy : -109.4421643074784072 CC2 energy converged to within 0.10D-07 is -109.442164307478 Final 2-norm of the CC vector function: 6.63939207D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8987249144 Total MP2 energy: -109.4268561876 Total CC2 energy: -109.4421643075 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5595001364 15.2247731760 2 0.6665837606 18.1386668169 3 0.6679412479 18.1756059275 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.882664171120609 @@ 1 2 -108.775580546911186 @@ 1 3 -108.774223059532460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6420 % Double Excitation Contribution : 6.3580 % ||T1||/||T2|| : 3.8377 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 | | 0.953699 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.111966 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.111966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193538 Printed all double excitations greater than 0.050430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3109 % Double Excitation Contribution : 3.6891 % ||T1||/||T2|| : 5.1095 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 | | -0.690123 | | 3 3 | 1 1 | 97 | | 0.690123 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.039942 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.039942 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.040958 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.062995 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.040958 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.062995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9384 % Double Excitation Contribution : 5.0616 % ||T1||/||T2|| : 4.3309 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 | | 0.751986 | | 2 2 | 1 1 | 82 | | 0.422315 | | 3 3 | 1 1 | 97 | | 0.422315 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.082194 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.082194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044996 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5302409243 14.4285895163 2 0.6456081377 17.5678910827 3 0.6610352346 17.9876837449 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.911923383131025 @@ 1 2 -108.796556169826616 @@ 1 3 -108.781129072883090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9047 % Double Excitation Contribution (+/-): 0.7529 % / 1.3424 % ||T1||/||T2|| : 6.8357 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 | | 0.968191 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.040698 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.040698 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.053687 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.053687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8441 % Double Excitation Contribution (+/-): 0.5416 % / 0.6143 % ||T1||/||T2|| : 9.2472 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 | | 0.654183 | | 3 3 | 1 1 | 97 | | 0.654183 | | 5 5 | 1 2 | 140 | | 0.248623 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026225 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.027514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8496 % Double Excitation Contribution (+/-): 0.2458 % / 0.9046 % ||T1||/||T2|| : 9.2697 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 | | 0.698584 | | 3 3 | 1 1 | 97 | | -0.698584 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.032369 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.033880 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | 0.025995 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | 0.025995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021451 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4802044951 13.0670290154 2 0.5928426082 16.1320679870 3 0.6298075555 17.1379353713 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.961959812383725 @@ 2 2 -108.849321699305207 @@ 2 3 -108.812356751968991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1328 % Double Excitation Contribution : 10.8672 % ||T1||/||T2|| : 2.8639 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 | | 0.923863 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.084546 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.185740 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.149871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.188820 Printed all double excitations greater than 0.065931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5481 % Double Excitation Contribution : 3.4519 % ||T1||/||T2|| : 5.2886 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 | | 0.970194 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069938 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050552 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.041519 | | 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.037265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9733 % Double Excitation Contribution : 6.0267 % ||T1||/||T2|| : 3.9488 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 | | -0.952544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.051263 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.052707 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104159 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.103151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193880 Printed all double excitations greater than 0.049099 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3958208592 10.7708334792 2 0.5736167761 15.6089064844 3 0.6258518482 17.0302951004 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.046343448233259 @@ 2 2 -108.868547531355389 @@ 2 3 -108.816312459260800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7421 % Double Excitation Contribution (+/-): 0.5798 % / 1.6781 % ||T1||/||T2|| : 6.5794 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 | | 0.967134 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.050293 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.049881 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.066501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.3481 % / 0.7329 % ||T1||/||T2|| : 9.5661 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 | | 0.946881 | | 2 1 | 1 3 | 31 | | 0.240764 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024011 | | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.020890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7554 % Double Excitation Contribution (+/-): 0.6955 % / 1.5491 % ||T1||/||T2|| : 6.5993 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 | | 0.240071 | | 2 1 | 1 3 | 31 | | -0.950009 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.036719 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.039343 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.050589 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.051451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029964 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4802044951 13.0670290154 2 0.5928426082 16.1320679870 3 0.6298075555 17.1379353713 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.961959812383725 @@ 3 2 -108.849321699305193 @@ 3 3 -108.812356751969176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1328 % Double Excitation Contribution : 10.8672 % ||T1||/||T2|| : 2.8639 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 | | 0.923863 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.149871 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.185740 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.084546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.188820 Printed all double excitations greater than 0.065931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5481 % Double Excitation Contribution : 3.4519 % ||T1||/||T2|| : 5.2886 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 | | 0.970194 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050552 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069938 | | 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.037265 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.041519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9733 % Double Excitation Contribution : 6.0267 % ||T1||/||T2|| : 3.9488 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 | | -0.952544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.051263 | | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.052707 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.103151 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.104159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.193880 Printed all double excitations greater than 0.049099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3958208592 10.7708334792 2 0.5736167761 15.6089064844 3 0.6258518482 17.0302951004 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.046343448233259 @@ 3 2 -108.868547531355389 @@ 3 3 -108.816312459260971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7421 % Double Excitation Contribution (+/-): 0.5798 % / 1.6781 % ||T1||/||T2|| : 6.5794 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 | | 0.967134 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.066501 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.050293 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.049881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.3481 % / 0.7329 % ||T1||/||T2|| : 9.5661 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 | | 0.946881 | | 3 1 | 1 3 | 31 | | 0.240764 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024011 | | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.020890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7554 % Double Excitation Contribution (+/-): 0.6955 % / 1.5491 % ||T1||/||T2|| : 6.5993 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 | | 0.240071 | | 3 1 | 1 3 | 31 | | -0.950009 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.036719 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.039343 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051451 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.050589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6665836756 18.1386645050 2 0.6721868078 18.2911334891 3 0.9616648885 26.1682327613 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.775580631873993 @@ 4 2 -108.769977499634734 @@ 4 3 -108.480499419011167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6047 % Double Excitation Contribution : 4.3953 % ||T1||/||T2|| : 4.6639 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 | | 0.687587 | | 3 2 | 1 1 | 25 | | 0.687589 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.044370 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.046192 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.044371 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.046192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9681 % Double Excitation Contribution : 4.0319 % ||T1||/||T2|| : 4.8788 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 | | 0.688959 | | 3 2 | 1 1 | 25 | | -0.688952 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.042087 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.042085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9560 % Double Excitation Contribution : 6.0440 % ||T1||/||T2|| : 3.9428 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 | | 0.967897 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.068293 | | 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.053004 | | 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.053004 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.100354 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.100354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193862 Printed all double excitations greater than 0.049169 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6610364651 17.9877172285 2 0.6723818661 18.2964412937 3 0.9588516672 26.0916811157 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.781127842382773 @@ 4 2 -108.769782441399684 @@ 4 3 -108.483312640308739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8497 % Double Excitation Contribution (+/-): 0.2458 % / 0.9045 % ||T1||/||T2|| : 9.2701 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 | | 0.698568 | | 3 2 | 1 1 | 25 | | 0.698600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004461 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004460 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006095 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004917 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006791 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004435 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011300 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007489 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004916 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006790 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006094 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004859 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008620 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009741 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008620 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004859 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.005769 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010984 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004434 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011299 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007489 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.005769 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010985 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.006908 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.010370 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009364 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010052 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.006453 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.007563 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.007617 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.010842 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.006963 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016461 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007466 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.005369 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005025 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.004814 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006236 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015911 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009867 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.007907 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015911 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.007906 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007618 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.010842 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.006963 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005369 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005024 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.004814 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006235 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016461 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007465 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.006908 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.010369 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009364 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010052 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006452 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007562 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009865 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006866 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008549 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004350 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006867 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008549 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004350 | | 8 5 1 1 | 7 2 1 3 | 7 58 | (-) 41341 | 0.004628 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.018707 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.012109 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007744 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.017606 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004778 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005938 | | 7 5 2 1 | 10 2 1 3 | 34 58 | (-) 41368 | -0.005084 | | 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | 0.005981 | | 7 5 2 1 | 11 2 1 3 | 35 58 | (-) 41369 | -0.004847 | | 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.004690 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021138 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005252 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005221 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.005145 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.015175 | | 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.005494 | | 4 5 5 1 | 4 4 1 3 | 60 60 | (+) 41538 | 0.004990 | | 4 5 5 1 | 4 4 1 3 | 60 60 | (-) 41538 | -0.004652 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.006839 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.007021 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006224 | | 4 5 5 1 | 3 9 2 3 | 67 65 | (-) 41905 | 0.004706 | | 8 6 1 2 | 2 12 3 1 | 18 96 | (-) 44088 | -0.005084 | | 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | 0.005981 | | 8 6 1 2 | 3 12 3 1 | 19 96 | (-) 44089 | -0.004847 | | 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | 0.004690 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.017604 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004778 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005221 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.018702 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.007744 | | 6 6 3 2 | 4 14 1 1 | 44 98 | (+) 44258 | 0.004990 | | 6 6 3 2 | 4 14 1 1 | 44 98 | (-) 44258 | -0.004652 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.006839 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.007020 | | 4 6 5 2 | 7 11 1 1 | 63 95 | (-) 44061 | 0.004627 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.015174 | | 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.005494 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.012106 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021134 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005252 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006223 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.005145 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005937 | | 4 7 5 3 | 3 3 2 1 | 67 103 | (-) 44641 | 0.004705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.004290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.2564 % / 1.0474 % ||T1||/||T2|| : 8.7007 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 | | 0.698728 | | 3 2 | 1 1 | 25 | | -0.698702 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.023613 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.023612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0469 % Double Excitation Contribution (+/-): 0.6216 % / 1.3315 % ||T1||/||T2|| : 7.0852 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 | | 0.987197 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.038858 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.038858 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.050418 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.050418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027951 ******************************************************************************* -------------------------- 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. 85 Start vector guessed from diagonal ... selected element no.101 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 0.3134305047 8.5288778861 2 0.4784521455 13.0193451564 3 0.5680998764 15.4587840064 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.128733802791871 @@ 5 2 -108.963712162010609 @@ 5 3 -108.874064431077002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4576 % Double Excitation Contribution : 2.5424 % ||T1||/||T2|| : 6.1913 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 | | 0.687734 | | 7 3 | 1 1 | 101 | | -0.687734 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.034741 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.034741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9080 % Double Excitation Contribution : 3.0920 % ||T1||/||T2|| : 5.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 58 | | -0.218629 | | 5 1 | 3 3 | 59 | | -0.261919 | | 6 2 | 1 1 | 85 | | 0.624090 | | 7 3 | 1 1 | 101 | | 0.624090 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.035600 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.035600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8149 % Double Excitation Contribution : 6.1851 % ||T1||/||T2|| : 3.8946 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 | | 0.943665 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.055203 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051023 | | 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | 0.054797 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105054 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193716 Printed all double excitations greater than 0.049740 ******************************************************************************* -------------------------- 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. 85 Start vector guessed from diagonal ... selected element no.101 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 0.2097567425 5.7077713096 2 0.2515591346 6.8452722644 3 0.5437648049 14.7965930252 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.232407565020665 @@ 5 2 -109.190605172832946 @@ 5 3 -108.898399502606622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4390 % Double Excitation Contribution (+/-): 0.1857 % / 0.3753 % ||T1||/||T2|| : 13.3137 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 | | 0.685038 | | 7 3 | 1 1 | 101 | | 0.685038 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003425 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003388 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003139 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003582 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003107 | | 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | 0.003457 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004407 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003565 | | 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.003018 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003342 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003139 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003582 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003107 | | 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003457 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004407 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003565 | | 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003018 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003342 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003425 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003388 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.005153 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007513 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009849 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.005324 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006870 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003476 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011827 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003761 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003476 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003761 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003792 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003186 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006060 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009849 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010195 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005324 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006336 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006870 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005324 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011827 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005153 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007513 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007130 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005710 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003369 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003285 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002999 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003285 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002999 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003734 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008183 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003201 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004701 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008183 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003201 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004701 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004460 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003040 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003895 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004127 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004460 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003040 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005489 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004394 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005287 | | 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | 0.003182 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003470 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003073 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003685 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003355 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006832 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008118 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006007 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006562 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003251 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003930 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003733 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008118 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006007 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003135 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003734 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008183 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003201 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004701 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008183 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003201 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004701 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003895 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004127 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004460 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003040 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004460 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003040 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008118 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006007 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004394 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005287 | | 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | 0.003182 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003470 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006562 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003251 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003930 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003733 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005489 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003073 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003685 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003355 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006832 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008118 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006007 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003135 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006060 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010195 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006336 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005324 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007130 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005710 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003792 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003369 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4037 % Double Excitation Contribution (+/-): 0.1443 % / 0.4520 % ||T1||/||T2|| : 12.9114 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 | | -0.688802 | | 7 3 | 1 1 | 101 | | 0.688802 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003319 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003378 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003782 | | 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.003350 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004680 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003529 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003369 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003782 | | 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003350 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004680 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003529 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003369 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003319 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003378 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.005367 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007629 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006565 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012096 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006987 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006197 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003263 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008492 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006619 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003361 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004426 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003944 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003425 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003921 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012157 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003557 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003263 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003361 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003557 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004426 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003425 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003921 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.009159 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006565 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006612 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012096 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007083 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006987 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006197 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012157 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005367 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007629 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008492 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006619 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003944 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003782 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008130 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003289 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004690 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003493 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004057 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004128 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004118 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006193 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004598 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005492 | | 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | -0.003189 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003510 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003329 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004093 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003635 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003629 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007460 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003155 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007811 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005883 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003222 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003114 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003782 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003493 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008130 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003289 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004690 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004057 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004128 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004118 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003222 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004598 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003329 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005492 | | 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | 0.003189 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003510 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003635 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003155 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006193 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004093 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003629 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007460 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007811 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005883 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003114 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004425 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003954 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004060 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004150 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004046 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003170 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004425 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003954 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009159 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006612 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007083 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004060 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004150 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004046 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.003089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9323 % Double Excitation Contribution (+/-): 0.7257 % / 1.3420 % ||T1||/||T2|| : 6.8821 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 | | 0.949340 | | 5 1 | 3 3 | 59 | | 0.235047 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.052132 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.052132 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.039130 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.039130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028759 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2770535070 7.5390094261 2 0.6175219718 16.8036276328 3 0.7406492603 20.1540915877 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.165110800463736 @@ 6 2 -108.824642335676899 @@ 6 3 -108.701515047146131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5893 % Double Excitation Contribution : 5.4107 % ||T1||/||T2|| : 4.1811 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 | | 0.956038 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.048198 | | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056252 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098497 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.120336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4246 % Double Excitation Contribution : 3.5754 % ||T1||/||T2|| : 5.1932 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 | | 0.954310 | | 5 2 | 3 1 | 51 | | 0.208579 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.039394 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044786 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.038660 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051496 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046478 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.049647 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.042858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2715 % Double Excitation Contribution : 7.7285 % ||T1||/||T2|| : 3.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 3 | 34 | | -0.928021 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | -0.072614 | | 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | -0.108133 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | -0.082501 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.107129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192116 Printed all double excitations greater than 0.055600 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2372619279 6.4562254775 2 0.5951515612 16.1948977956 3 0.7316060178 19.9080124408 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.204902379613301 @@ 6 2 -108.847012746255089 @@ 6 3 -108.710558289672946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5801 % Double Excitation Contribution (+/-): 0.4343 % / 0.9857 % ||T1||/||T2|| : 8.3323 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 | | 0.974005 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048115 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.036921 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.036786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.2858 % / 0.7191 % ||T1||/||T2|| : 9.9253 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 | | 0.921324 | | 5 2 | 3 1 | 51 | | 0.321030 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024354 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.020851 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.020190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8952 % Double Excitation Contribution (+/-): 0.6963 % / 1.4085 % ||T1||/||T2|| : 6.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 50 | | -0.373316 | | 5 2 | 3 1 | 51 | | -0.259285 | | 6 1 | 2 3 | 34 | | -0.832303 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | -0.043511 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | -0.040506 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | -0.044997 | | 8 1 1 3 | 1 13 2 1 | 9 66 | (+) 50747 | 0.033834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029016 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2770535070 7.5390094261 2 0.6175219718 16.8036276328 3 0.7406492603 20.1540915877 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.165110800463751 @@ 7 2 -108.824642335676884 @@ 7 3 -108.701515047146117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5893 % Double Excitation Contribution : 5.4107 % ||T1||/||T2|| : 4.1811 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 | | 0.956038 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.048198 | | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056252 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.120336 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4246 % Double Excitation Contribution : 3.5754 % ||T1||/||T2|| : 5.1932 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 | | 0.954310 | | 5 3 | 3 1 | 59 | | 0.208579 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044786 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.038660 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.039394 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.049647 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.042858 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046478 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2715 % Double Excitation Contribution : 7.7285 % ||T1||/||T2|| : 3.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 3 | 34 | | -0.928021 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | -0.082501 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.107129 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | -0.072614 | | 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | -0.108133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192116 Printed all double excitations greater than 0.055600 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2372619279 6.4562254775 2 0.5951515612 16.1948977956 3 0.7316060178 19.9080124408 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.204902379613301 @@ 7 2 -108.847012746255089 @@ 7 3 -108.710558289672932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5801 % Double Excitation Contribution (+/-): 0.4343 % / 0.9857 % ||T1||/||T2|| : 8.3323 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 | | 0.974005 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.036921 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.036786 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.2858 % / 0.7191 % ||T1||/||T2|| : 9.9253 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 | | 0.921324 | | 5 3 | 3 1 | 59 | | 0.321030 | +-----------------------------------------------------------------------------+ | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.020190 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.020851 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8952 % Double Excitation Contribution (+/-): 0.6963 % / 1.4085 % ||T1||/||T2|| : 6.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 58 | | -0.373316 | | 5 3 | 3 1 | 59 | | -0.259285 | | 7 1 | 2 3 | 34 | | -0.832303 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | -0.040506 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | -0.044997 | | 1 1 5 3 | 13 3 2 1 | 156 56 | (+) 9506 | -0.033834 | | 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | -0.043511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029016 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2897095178 7.8833969993 2 0.3134305272 8.5288784975 3 0.7923387233 21.5606334242 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.152454789636948 @@ 8 2 -109.128733780324183 @@ 8 3 -108.649825584174749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8560 % Double Excitation Contribution : 2.1440 % ||T1||/||T2|| : 6.7559 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 | | -0.686857 | | 7 2 | 1 1 | 25 | | 0.686858 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.006627 | | 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006715 | | 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.006627 | | 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006715 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.006140 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007746 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.006137 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.006140 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007746 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.006137 | | 5 3 1 2 | 5 1 1 1 | 5 25 | 4085 | 0.006566 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.009607 | | 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | -0.006987 | | 5 3 1 2 | 20 1 1 1 | 20 25 | 4100 | -0.006566 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.009606 | | 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | 0.006987 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009826 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008147 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008972 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.006459 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008185 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008029 | | 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.006139 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006726 | | 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.006139 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006726 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020339 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.017351 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014735 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008206 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.009030 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016371 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021799 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015156 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008206 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009865 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008248 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006382 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008031 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016371 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021799 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015156 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008206 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009865 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020340 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.017351 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014735 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008206 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.009030 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008246 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006381 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008971 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.006459 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008185 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009827 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008147 | | 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | -0.005877 | | 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | 0.005878 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007756 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017309 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.006706 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009691 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017309 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.006706 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.009691 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008490 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008560 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009256 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006132 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009257 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006132 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006841 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006841 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007255 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.007255 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.016960 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016959 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012190 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012190 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006425 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007756 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017309 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.006706 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.009692 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017309 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.006706 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009692 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009256 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006132 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008488 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008560 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009256 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006132 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016960 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006842 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.007255 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006842 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007255 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012190 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.016960 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012190 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006426 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008030 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006153 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008206 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009929 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006856 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010784 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006818 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.006718 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008247 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006381 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007483 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006230 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.006301 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010601 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008206 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007151 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008030 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.006301 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010601 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008206 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.006719 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008247 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006153 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008206 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006381 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007482 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006228 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010782 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006819 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007150 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009926 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.005857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4576 % Double Excitation Contribution : 2.5424 % ||T1||/||T2|| : 6.1914 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 | | 0.687734 | | 7 2 | 1 1 | 25 | | 0.687734 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.034741 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.034741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4612 % Double Excitation Contribution : 4.5388 % ||T1||/||T2|| : 4.5861 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 | | 0.678164 | | 7 2 | 2 1 | 26 | | 0.678249 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.046883 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.055030 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.055036 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.046876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195408 Printed all double excitations greater than 0.042609 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2515581309 6.8452449513 2 0.2881345085 7.8405388162 3 0.7867536570 21.4086560395 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.190606176570228 @@ 8 2 -109.154029798933948 @@ 8 3 -108.655410650469193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4037 % Double Excitation Contribution (+/-): 0.1443 % / 0.4520 % ||T1||/||T2|| : 12.9113 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 | | 0.688809 | | 7 2 | 1 1 | 25 | | 0.688796 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003319 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003378 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003319 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003378 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003782 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003782 | | 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.003350 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004681 | | 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | -0.003530 | | 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.003350 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004681 | | 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | -0.003530 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003596 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003316 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004766 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004149 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003369 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003369 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.008482 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008035 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006772 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003924 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010234 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009428 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007844 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004822 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009156 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010231 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006612 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009427 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007084 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007844 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004821 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.008484 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008035 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.006773 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003924 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004766 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004149 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003596 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003316 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003782 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008130 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003289 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004690 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003493 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004057 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004128 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004117 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006193 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004598 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.005492 | | 6 4 1 2 | 15 5 3 1 | 47 50 | (+) 17533 | 0.003190 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003329 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003510 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003636 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003222 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004092 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003628 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007460 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004150 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003155 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007810 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005884 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003115 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003782 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003493 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008130 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003289 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004690 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004118 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004056 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004128 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007810 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004598 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003329 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005493 | | 7 1 1 2 | 15 13 2 1 | 31 58 | (+) 31197 | 0.003190 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003510 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003636 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003155 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003222 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005884 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006193 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004093 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003629 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007461 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004150 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003115 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004425 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003954 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004061 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003506 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005114 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003291 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003262 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004047 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003170 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003556 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004631 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003753 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003361 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004425 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003954 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004629 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003753 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003263 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004047 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009157 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006612 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007084 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004061 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003170 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003557 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005114 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003291 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003361 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.003089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2156 % Double Excitation Contribution (+/-): 0.1766 % / 0.6078 % ||T1||/||T2|| : 11.2467 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 | | -0.691488 | | 7 2 | 1 1 | 25 | | 0.691505 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003897 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003897 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004833 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004833 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.006150 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004944 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004668 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.004040 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006478 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009513 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006571 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004059 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012013 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.010180 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008493 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005461 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004382 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004148 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004668 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.004040 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009410 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012012 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007870 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010179 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007625 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.008494 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005461 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006479 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009514 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.006570 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004059 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004382 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004149 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006149 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004945 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003903 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003684 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003684 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014943 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008541 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.017310 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004948 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004514 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004307 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006344 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004719 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.005589 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005914 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004297 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003620 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007650 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004382 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005914 | | 6 1 1 3 | 8 24 1 1 | 8 77 | (-) 20572 | -0.003559 | | 5 1 2 3 | 18 2 1 1 | 66 55 | (-) 18122 | 0.003559 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003903 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003685 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003685 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014943 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.017311 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004948 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004514 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004307 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004719 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005589 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005914 | | 7 1 1 2 | 10 18 3 1 | 42 63 | (-) 31778 | -0.003559 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005914 | | 3 1 5 2 | 7 4 1 1 | 91 49 | (-) 30231 | 0.003559 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006345 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004297 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.003620 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007650 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004382 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004668 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004040 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004546 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003785 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006620 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004268 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004149 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003761 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004927 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003880 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003592 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004668 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004040 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004927 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003880 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004149 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.009411 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007871 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004546 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007625 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003759 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006617 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004268 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003591 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.003543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6785 % Double Excitation Contribution (+/-): 0.3109 % / 1.0106 % ||T1||/||T2|| : 8.6414 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 | | 0.684368 | | 7 2 | 2 1 | 26 | | 0.684330 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.023738 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022991 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 : -109.4421643074784072 Iter. 1: Coupled cluster CCSD energy : -109.3737336885504448 Iter. 2: Coupled cluster CCSD energy : -109.3963557123317116 Iter. 3: Coupled cluster CCSD energy : -109.3998012400779913 Iter. 4: Coupled cluster CCSD energy : -109.4016351280279764 Iter. 5: Coupled cluster CCSD energy : -109.4019659720105722 Iter. 6: Coupled cluster CCSD energy : -109.4020328062538283 Iter. 7: Coupled cluster CCSD energy : -109.4020497248266963 Iter. 8: Coupled cluster CCSD energy : -109.4020526349567177 Iter. 9: Coupled cluster CCSD energy : -109.4020525333155263 Iter. 10: Coupled cluster CCSD energy : -109.4020527232010096 Iter. 11: Coupled cluster CCSD energy : -109.4020527110558731 Iter. 12: Coupled cluster CCSD energy : -109.4020527498637421 Iter. 13: Coupled cluster CCSD energy : -109.4020527403194052 CCSD energy converged to within 0.10D-07 is -109.402052740319 Final 2-norm of the CC vector function: 8.88368241D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8987249144 Total RSTAR energy: -109.4421643075 Total CCSD energy: -109.4020527403 +--------------------------------------------+ ! 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 0.5419834654 14.7481203135 2 0.5716895362 15.5564636190 3 0.6279876991 17.0884145607 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.860069274879962 @@ 1 2 -108.830363204096358 @@ 1 3 -108.774065041169862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8019 % Double Excitation Contribution : 93.1981 % ||T1||/||T2|| : 0.2702 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 | | 0.158169 | | 2 2 | 1 1 | 82 | | -0.130748 | | 3 3 | 1 1 | 97 | | -0.130748 | | 5 5 | 1 2 | 140 | | 0.053877 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.358998 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.358998 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.720579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.052161 Printed all double excitations greater than 0.193078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9572 % Double Excitation Contribution : 9.0428 % ||T1||/||T2|| : 3.1715 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 | | 0.938328 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.090059 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.090059 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.137966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3194 % Double Excitation Contribution : 16.6806 % ||T1||/||T2|| : 2.2349 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 | | -0.638928 | | 3 3 | 1 1 | 97 | | 0.638928 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.217402 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.125607 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.217402 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.125607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.182559 Printed all double excitations greater than 0.081684 -------------------------- 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 0.5399516651 14.6928322148 2 0.5426191520 14.7654182260 3 0.6266254117 17.0513448346 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.862101075185663 @@ 1 2 -108.859433588272125 @@ 1 3 -108.775427328577564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3829 % Double Excitation Contribution (+/-): 0.3644 % / 1.2528 % ||T1||/||T2|| : 7.7998 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 | | 0.961318 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044902 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2149 % Double Excitation Contribution (+/-): 0.0942 % / 97.6909 % ||T1||/||T2|| : 0.1505 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 | | -0.101350 | | 3 3 | 1 1 | 97 | | 0.101350 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.941618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.029765 Printed all double excitations greater than 0.197773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3619 % Double Excitation Contribution (+/-): 0.8756 % / 0.7625 % ||T1||/||T2|| : 7.7489 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 | | 0.674201 | | 3 3 | 1 1 | 97 | | 0.674201 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026775 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.069321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025598 ******************************************************************************* -------------------------- 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 0.4607755766 12.5383412500 2 0.5753448047 15.6559285345 3 0.6355831339 17.2950968528 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.941277163696967 @@ 2 2 -108.826707935598847 @@ 2 3 -108.766469606461186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6458 % Double Excitation Contribution : 23.3542 % ||T1||/||T2|| : 1.8116 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 | | 0.855896 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.097699 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.344172 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.157702 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.181405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.175095 Printed all double excitations greater than 0.096652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7170 % Double Excitation Contribution : 4.2830 % ||T1||/||T2|| : 4.7274 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 | | 0.968512 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.063785 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044379 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.045509 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3575 % Double Excitation Contribution : 12.6425 % ||T1||/||T2|| : 2.6287 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 | | -0.905644 | | 6 5 | 1 2 | 97 | | 0.188108 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.195081 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.077580 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.072780 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.077062 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.151110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186931 Printed all double excitations greater than 0.071112 ******************************************************************************* -------------------------- 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 0.3883107080 10.5664718683 2 0.5564242981 15.1410753589 3 0.5782357726 15.7345957727 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.013742032318419 @@ 2 2 -108.845628442235906 @@ 2 3 -108.823816967701319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3130 % Double Excitation Contribution (+/-): 0.2136 % / 2.4734 % ||T1||/||T2|| : 6.0180 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 | | 0.962553 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045921 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.090217 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.033544 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.052760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2516 % / 0.9758 % ||T1||/||T2|| : 8.9708 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 | | 0.968386 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022343 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7417 % Double Excitation Contribution (+/-): 10.3406 % / 59.9177 % ||T1||/||T2|| : 0.6506 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 | | 0.115857 | | 2 1 | 1 3 | 31 | | 0.511413 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.505233 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.302791 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.523950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.109072 Printed all double excitations greater than 0.167640 ******************************************************************************* -------------------------- 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 0.4607755766 12.5383412500 2 0.5753448047 15.6559285345 3 0.6355831339 17.2950968528 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.941277163696952 @@ 3 2 -108.826707935598876 @@ 3 3 -108.766469606460873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6458 % Double Excitation Contribution : 23.3542 % ||T1||/||T2|| : 1.8116 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 | | 0.855896 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.157702 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.344172 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.097699 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.181405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.175095 Printed all double excitations greater than 0.096652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7170 % Double Excitation Contribution : 4.2830 % ||T1||/||T2|| : 4.7274 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 | | 0.968512 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044379 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.063785 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041663 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.045509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3575 % Double Excitation Contribution : 12.6425 % ||T1||/||T2|| : 2.6287 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 | | -0.905644 | | 7 5 | 1 2 | 97 | | 0.188108 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.077580 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.195081 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.077062 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.072780 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.151110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186931 Printed all double excitations greater than 0.071112 ******************************************************************************* -------------------------- 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 0.3883107080 10.5664718683 2 0.5564242981 15.1410753589 3 0.5782357726 15.7345957727 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.013742032318405 @@ 3 2 -108.845628442235935 @@ 3 3 -108.823816967701291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3130 % Double Excitation Contribution (+/-): 0.2136 % / 2.4734 % ||T1||/||T2|| : 6.0180 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 | | 0.962553 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.090217 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.033544 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045921 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.052760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2516 % / 0.9758 % ||T1||/||T2|| : 8.9708 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 | | 0.968386 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022343 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7417 % Double Excitation Contribution (+/-): 10.3406 % / 59.9177 % ||T1||/||T2|| : 0.6506 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 | | 0.115857 | | 3 1 | 1 3 | 31 | | 0.511413 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.505233 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.302791 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.523950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.109072 Printed all double excitations greater than 0.167640 ******************************************************************************* -------------------------- 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 0.6056124442 16.4795529014 2 0.6279881711 17.0884274032 3 0.6435463354 17.5117865886 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.796440296121958 @@ 4 2 -108.774064569217558 @@ 4 3 -108.758506404953550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0345 % Double Excitation Contribution : 99.9655 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | 0.012541 | | 2 3 | 11 1 | 50 | | 0.003719 | | 3 2 | 4 1 | 28 | | -0.012542 | | 3 2 | 11 1 | 35 | | -0.003719 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479938 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479937 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479938 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.003717 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5520 % Double Excitation Contribution : 24.4480 % ||T1||/||T2|| : 1.7579 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 | | 0.608418 | | 3 2 | 1 1 | 25 | | 0.608418 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.242543 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.171501 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.242543 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.171501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.173841 Printed all double excitations greater than 0.098890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9331 % Double Excitation Contribution : 13.0669 % ||T1||/||T2|| : 2.5793 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 | | 0.654462 | | 3 2 | 1 1 | 25 | | -0.654462 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.141543 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.141543 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.141543 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.141543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.186476 Printed all double excitations greater than 0.072296 ******************************************************************************* -------------------------- 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 0.5426190195 14.7654146192 2 0.5987781950 16.2935835205 3 0.6365764325 17.3221258849 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.859433720820761 @@ 4 2 -108.803274545326985 @@ 4 3 -108.765476307778528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2148 % Double Excitation Contribution (+/-): 0.0942 % / 97.6910 % ||T1||/||T2|| : 0.1505 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 | | -0.101349 | | 3 2 | 1 1 | 25 | | -0.101349 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483240 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458379 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483240 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.029764 Printed all double excitations greater than 0.197773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6573 % Double Excitation Contribution (+/-): 0.2555 % / 78.0873 % ||T1||/||T2|| : 0.5258 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 | | 0.323527 | | 3 2 | 1 1 | 25 | | -0.323527 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.462843 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.377047 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.462843 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.377047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.093075 Printed all double excitations greater than 0.177023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1662 % Double Excitation Contribution (+/-): 0.2480 % / 2.5858 % ||T1||/||T2|| : 5.8556 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 | | 0.691823 | | 3 2 | 1 1 | 25 | | 0.691823 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.035585 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.078285 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.035585 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.078285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033668 ******************************************************************************* -------------------------- 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 0.2840606048 7.7296822569 2 0.4753231750 12.9342015395 3 0.5817533955 15.8303151600 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.117992135491136 @@ 5 2 -108.926729565294082 @@ 5 3 -108.820299344835192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0917 % Double Excitation Contribution : 3.9083 % ||T1||/||T2|| : 4.9585 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 | | 0.681851 | | 7 3 | 1 1 | 101 | | -0.681851 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.041664 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.041664 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.050948 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.047007 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.050948 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.047007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196053 Printed all double excitations greater than 0.039539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3319 % Double Excitation Contribution : 3.6681 % ||T1||/||T2|| : 5.1247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 58 | | -0.240196 | | 5 1 | 3 3 | 59 | | -0.284053 | | 6 2 | 1 1 | 85 | | 0.613242 | | 7 3 | 1 1 | 101 | | 0.613242 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048273 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2008 % Double Excitation Contribution : 5.7992 % ||T1||/||T2|| : 4.0304 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 | | 0.936447 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063116 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.048920 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081149 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048163 ******************************************************************************* -------------------------- 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 0.1719495259 4.6789846142 2 0.2217276699 6.0335168156 3 0.5505155290 14.9802895745 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.230103214410050 @@ 5 2 -109.180325070420594 @@ 5 3 -108.851537211269672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4058 % Double Excitation Contribution (+/-): 0.1669 % / 0.4273 % ||T1||/||T2|| : 12.9347 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 | | 0.684348 | | 7 3 | 1 1 | 101 | | 0.684348 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003497 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003536 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003505 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004374 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003241 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003338 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003505 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004374 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003241 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003338 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003497 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003536 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004328 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005790 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003730 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003981 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003170 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003206 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008444 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004290 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003170 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003981 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003206 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004290 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003718 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005431 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005790 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009800 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005815 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003730 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004848 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008444 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004328 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006580 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005220 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003146 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003091 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003108 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003091 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003108 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009614 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003595 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003614 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005288 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009614 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003614 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005288 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006159 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003870 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004545 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003300 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004026 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003111 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004789 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003580 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003836 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006159 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003538 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003870 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008959 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003462 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004106 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004874 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003183 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004468 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009436 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009959 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006862 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006471 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003809 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003383 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009959 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006862 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003087 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003922 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009614 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003614 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005288 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009614 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003595 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003614 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005288 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004545 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003300 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004026 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003111 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004789 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006159 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003870 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003580 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003836 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006159 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003538 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003870 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009959 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006862 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004106 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004874 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003183 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006471 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003809 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003383 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008959 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003462 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004468 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009436 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009959 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006862 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003087 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003922 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003170 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003170 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005431 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009800 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005815 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004848 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006580 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005220 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003718 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.003083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3375 % Double Excitation Contribution (+/-): 0.0990 % / 0.5635 % ||T1||/||T2|| : 12.2449 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 | | -0.688012 | | 7 3 | 1 1 | 101 | | 0.688012 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003638 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003605 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003535 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004418 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003381 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003535 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004418 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003381 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003638 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003605 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003929 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009741 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013564 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008635 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006710 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003378 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009307 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006881 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003806 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003993 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003531 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003811 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.008089 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004173 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003378 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003806 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004173 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003531 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003811 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009741 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003627 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013564 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003407 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008635 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006710 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008089 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003929 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009307 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006881 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003993 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004330 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009833 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003656 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003891 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005331 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003899 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004321 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003447 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004093 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004692 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003960 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003786 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005921 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003555 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003785 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009342 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003504 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004085 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004813 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003920 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004676 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004402 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009802 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009846 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006798 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003366 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003903 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004330 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003899 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009833 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003656 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003891 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005331 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004321 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003447 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004093 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004692 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003960 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003786 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005921 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003555 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003785 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003366 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004085 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003920 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004813 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004402 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009342 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003504 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004676 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009802 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009846 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006798 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003903 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004580 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005197 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003272 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005686 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005675 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004212 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005795 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004190 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004580 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005197 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003272 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005686 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003627 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003407 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005675 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004212 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005795 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2354 % Double Excitation Contribution (+/-): 0.3251 % / 1.4395 % ||T1||/||T2|| : 7.4613 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 | | 0.928313 | | 5 1 | 3 3 | 59 | | 0.282827 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.041071 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.041071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026568 ******************************************************************************* -------------------------- 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 0.2718828752 7.3983093772 2 0.5980791378 16.2745612066 3 0.7486231039 20.3710709092 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.130169865117239 @@ 6 2 -108.803973602522262 @@ 6 3 -108.653429636401029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2583 % Double Excitation Contribution : 5.7417 % ||T1||/||T2|| : 4.0517 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 | | 0.953407 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048974 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.083187 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.135106 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194173 Printed all double excitations greater than 0.047924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2294 % Double Excitation Contribution : 4.7706 % ||T1||/||T2|| : 4.4678 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 | | 0.938415 | | 5 2 | 3 1 | 51 | | 0.235845 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052900 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.055751 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.055722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9068 % Double Excitation Contribution : 15.0932 % ||T1||/||T2|| : 2.3718 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 | | 0.192410 | | 6 1 | 1 2 | 17 | | 0.313138 | | 6 1 | 2 3 | 34 | | -0.808862 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.090671 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.250272 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.083409 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.155121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.184290 Printed all double excitations greater than 0.077700 ******************************************************************************* -------------------------- 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 0.2268171978 6.1720099146 2 0.5740271175 15.6200724400 3 0.7213914076 19.6300587580 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.175235542526110 @@ 6 2 -108.828025622863052 @@ 6 3 -108.680661332719907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7057 % Double Excitation Contribution (+/-): 0.2364 % / 1.0579 % ||T1||/||T2|| : 8.7328 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 | | 0.972648 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048672 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031173 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7904 % Double Excitation Contribution (+/-): 0.2103 % / 0.9994 % ||T1||/||T2|| : 9.0371 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 | | 0.903011 | | 5 2 | 3 1 | 51 | | 0.355064 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.028543 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3508 % Double Excitation Contribution (+/-): 0.2123 % / 1.4369 % ||T1||/||T2|| : 7.7223 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 | | 0.315545 | | 5 2 | 2 1 | 50 | | -0.655471 | | 5 2 | 3 1 | 51 | | -0.483834 | | 6 1 | 1 2 | 17 | | 0.243831 | | 6 1 | 2 3 | 34 | | -0.358919 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.027977 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034879 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.026014 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.040904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 ******************************************************************************* -------------------------- 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 0.2718828752 7.3983093772 2 0.5980791378 16.2745612066 3 0.7486231039 20.3710709092 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.130169865117225 @@ 7 2 -108.803973602522291 @@ 7 3 -108.653429636401114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2583 % Double Excitation Contribution : 5.7417 % ||T1||/||T2|| : 4.0517 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 | | 0.953407 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048974 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.135106 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.083187 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194173 Printed all double excitations greater than 0.047924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2294 % Double Excitation Contribution : 4.7706 % ||T1||/||T2|| : 4.4678 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 | | 0.938415 | | 5 3 | 3 1 | 59 | | 0.235845 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052900 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.055751 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.055722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9068 % Double Excitation Contribution : 15.0932 % ||T1||/||T2|| : 2.3718 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 | | 0.192410 | | 7 1 | 1 2 | 17 | | 0.313138 | | 7 1 | 2 3 | 34 | | -0.808862 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.250272 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.090671 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.083409 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.155121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.184290 Printed all double excitations greater than 0.077700 ******************************************************************************* -------------------------- 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 0.2268171978 6.1720099146 2 0.5740271175 15.6200724400 3 0.7213914076 19.6300587580 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.175235542526096 @@ 7 2 -108.828025622863066 @@ 7 3 -108.680661332719936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7057 % Double Excitation Contribution (+/-): 0.2364 % / 1.0579 % ||T1||/||T2|| : 8.7328 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 | | 0.972648 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031173 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025905 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7904 % Double Excitation Contribution (+/-): 0.2103 % / 0.9994 % ||T1||/||T2|| : 9.0371 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 | | 0.903011 | | 5 3 | 3 1 | 59 | | 0.355064 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.028543 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3508 % Double Excitation Contribution (+/-): 0.2123 % / 1.4369 % ||T1||/||T2|| : 7.7223 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 | | 0.315545 | | 5 3 | 2 1 | 58 | | -0.655471 | | 5 3 | 3 1 | 59 | | -0.483834 | | 7 1 | 1 2 | 17 | | 0.243831 | | 7 1 | 2 3 | 34 | | -0.358919 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.027977 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034879 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.040904 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | 0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 ******************************************************************************* -------------------------- 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 0.2646184584 7.2006345415 2 0.2840607774 7.7296869528 3 0.7694612413 20.9381054722 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.137434281885859 @@ 8 2 -109.117991962918182 @@ 8 3 -108.632591498999645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2371 % Double Excitation Contribution : 2.7629 % ||T1||/||T2|| : 5.9325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.684042 | | 7 2 | 1 1 | 25 | | 0.684041 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.006723 | | 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006720 | | 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.006723 | | 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006720 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006847 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006847 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008527 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008527 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011862 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008145 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009463 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008052 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010455 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.006819 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.023824 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.015392 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014221 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011014 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008179 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016821 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021773 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015091 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011014 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009591 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011746 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008451 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010455 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.006819 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016821 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021773 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015091 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011014 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009591 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.023824 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.015392 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014221 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011014 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008179 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011746 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008451 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009463 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008052 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011862 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008145 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008623 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019410 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007613 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010446 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019410 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007613 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010446 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008050 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007008 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008420 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006671 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009174 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012150 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007678 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012150 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007678 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007990 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007990 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008902 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008902 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020265 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020265 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013813 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013813 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008351 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008623 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019410 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007613 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010446 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019410 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007613 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010446 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012150 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007678 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008050 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007008 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008420 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006671 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009174 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012150 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007678 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020265 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007990 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008902 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007990 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008902 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013813 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020265 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013813 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008351 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010455 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010536 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012646 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.007579 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011014 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007253 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011825 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008722 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014224 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006819 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008815 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.006810 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011746 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008451 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008337 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007277 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019027 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.008449 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011014 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008665 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007665 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010455 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019027 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.008449 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011014 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008665 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006819 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.006810 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011746 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010536 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012646 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.007579 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011014 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007253 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008451 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008337 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014224 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008815 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007665 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011825 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008722 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.006649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0917 % Double Excitation Contribution : 3.9083 % ||T1||/||T2|| : 4.9585 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 | | 0.681849 | | 7 2 | 1 1 | 25 | | 0.681849 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.050946 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047009 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.050946 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196053 Printed all double excitations greater than 0.039539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6524 % Double Excitation Contribution : 8.3476 % ||T1||/||T2|| : 3.3135 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 | | 0.662555 | | 7 2 | 2 1 | 26 | | 0.662624 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.062612 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.075310 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.075316 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.062606 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.085027 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.068655 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.068650 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.085021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057785 ******************************************************************************* -------------------------- 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 0.2217271317 6.0335021697 2 0.2569071308 6.9907986426 3 0.7655409158 20.8314279887 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.180325608647905 @@ 8 2 -109.145145609513264 @@ 8 3 -108.636511824504495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3375 % Double Excitation Contribution (+/-): 0.0990 % / 0.5635 % ||T1||/||T2|| : 12.2447 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 | | 0.688009 | | 7 2 | 1 1 | 25 | | 0.688009 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003639 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003605 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003639 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003605 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003535 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003535 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004417 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004417 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005456 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004072 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003381 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003381 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006712 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006866 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005162 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011120 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008466 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007404 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011120 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003626 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008466 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003407 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007404 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006712 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006866 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005162 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005456 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004072 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004330 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009834 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003891 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005331 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003899 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003656 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004320 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003446 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004094 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004692 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005919 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003785 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003964 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003784 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003555 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009341 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003504 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004085 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004813 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003920 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004402 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003366 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004675 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009801 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004212 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009846 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006798 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003903 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004330 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003899 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003656 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009834 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003891 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005331 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005919 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003785 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004320 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003446 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004094 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004692 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003964 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003784 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003555 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009846 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004085 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003920 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004813 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004402 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003366 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006798 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009341 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003504 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004675 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009801 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004212 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003903 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004580 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005198 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.004300 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005318 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005676 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003430 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006575 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003273 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004123 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003377 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005796 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004189 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004175 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003500 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006479 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003806 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004580 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005198 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006479 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003273 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003377 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005796 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.004300 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003626 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005318 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003407 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005676 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004189 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004175 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006575 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004123 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003806 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003430 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.1201 % / 0.9282 % ||T1||/||T2|| : 9.7156 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 | | -0.689689 | | 7 2 | 1 1 | 25 | | 0.689689 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025491 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023618 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025491 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8440 % Double Excitation Contribution (+/-): 0.2268 % / 1.9292 % ||T1||/||T2|| : 6.7366 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 | | 0.679408 | | 7 2 | 2 1 | 26 | | 0.679390 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.035681 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.035680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029367 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 : -109.4020527403194052 Iter. 1: Coupled cluster CC3 energy : -109.4380241899160922 Iter. 2: Coupled cluster CC3 energy : -109.4322735189060722 Iter. 3: Coupled cluster CC3 energy : -109.4334762463127220 Iter. 4: Coupled cluster CC3 energy : -109.4336482997490947 Iter. 5: Coupled cluster CC3 energy : -109.4337042488137826 Iter. 6: Coupled cluster CC3 energy : -109.4337319765749896 Iter. 7: Coupled cluster CC3 energy : -109.4337418971120997 Iter. 8: Coupled cluster CC3 energy : -109.4337430478166908 Iter. 9: Coupled cluster CC3 energy : -109.4337434890859413 Iter. 10: Coupled cluster CC3 energy : -109.4337435345723151 Iter. 11: Coupled cluster CC3 energy : -109.4337436490472157 Iter. 12: Coupled cluster CC3 energy : -109.4337436526116534 CC3 energy converged to within 0.10D-07 is -109.433743652612 Final 2-norm of the CC vector function: 2.15237088D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8987249144 Total RSTAR energy: -109.4020527403 Total CC3 energy: -109.4337436526 +--------------------------------------------+ ! 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= 0.627988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465012328 12.1499165973 2 0.5586312275 15.2011289626 3 0.5635639591 15.3353554180 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.987242419762339 @@ 1 2 -108.875112425133281 @@ 1 3 -108.870179693508774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9016 % Double Excitation Contribution : 98.0984 % ||T1||/||T2|| : 0.1392 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 | | 0.056973 | | 2 2 | 1 1 | 82 | | -0.078325 | | 3 3 | 1 1 | 97 | | -0.078325 | | 5 5 | 1 2 | 140 | | 0.029147 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357326 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357326 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.027579 Printed all double excitations greater than 0.198089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1988 % Double Excitation Contribution : 13.8012 % ||T1||/||T2|| : 2.4991 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 | | 0.911085 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102438 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102438 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.132067 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.132067 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.076017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.185687 Printed all double excitations greater than 0.074300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8827 % Double Excitation Contribution : 97.1173 % ||T1||/||T2|| : 0.1723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.063907 | | 2 2 | 1 1 | 82 | | 0.105539 | | 3 3 | 1 1 | 97 | | -0.105539 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.542681 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.542681 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.290162 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.290162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8853 Printed all single excitations greater than 0.033957 Printed all double excitations greater than 0.197096 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= 0.563564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448428 12.202356 2 0.559158 15.215467 3 0.566490 15.414977 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= 0.566490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448347 12.200148 2 0.559138 15.214912 3 0.566361 15.411460 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= 0.566361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448351 12.200245 2 0.559138 15.214928 3 0.566366 15.411605 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.867377585406118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9244 % Double Excitation Contribution : 98.0756 % ||T1||/||T2|| : 0.1401 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 | | 0.057016 | | 2 2 | 1 1 | 82 | | -0.078872 | | 3 3 | 1 1 | 97 | | -0.078872 | | 5 5 | 1 2 | 140 | | 0.029432 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357352 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357352 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.027744 Printed all double excitations greater than 0.198066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9434 % Double Excitation Contribution : 13.0566 % ||T1||/||T2|| : 2.5805 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 | | 0.915133 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102396 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102396 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.123464 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.123464 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.073630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.186487 Printed all double excitations greater than 0.072268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3459 % Double Excitation Contribution : 96.6541 % ||T1||/||T2|| : 0.1861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.064405 | | 2 2 | 1 1 | 82 | | 0.115411 | | 3 3 | 1 1 | 97 | | -0.115411 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.539402 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.539402 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.287874 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.287874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8823 Printed all single excitations greater than 0.036584 Printed all double excitations greater than 0.196626 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= 0.559138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448551 12.205690 2 0.559189 15.216296 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.874555050815616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9242 % Double Excitation Contribution : 98.0758 % ||T1||/||T2|| : 0.1401 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 | | 0.057009 | | 2 2 | 1 1 | 82 | | -0.078870 | | 3 3 | 1 1 | 97 | | -0.078870 | | 5 5 | 1 2 | 140 | | 0.029427 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357352 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357352 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.027743 Printed all double excitations greater than 0.198066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9504 % Double Excitation Contribution : 13.0496 % ||T1||/||T2|| : 2.5813 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 | | 0.915174 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102349 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102349 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.123427 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.123427 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.073681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.186494 Printed all double excitations greater than 0.072249 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451672 12.290608 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451591 12.288413 Converged root to diff. 0.000081 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.982152753088940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9660 % Double Excitation Contribution : 98.0340 % ||T1||/||T2|| : 0.1416 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 | | 0.057186 | | 2 2 | 1 1 | 82 | | -0.079836 | | 3 3 | 1 1 | 97 | | -0.079836 | | 5 5 | 1 2 | 140 | | 0.029915 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357468 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357468 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.749870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9137 Printed all single excitations greater than 0.028043 Printed all double excitations greater than 0.198024 -------------------------- 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= 0.626625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4494509427 12.2301822842 2 0.5304705465 14.4348378536 3 0.6027917824 16.4027987896 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.984292709953735 @@ 1 2 -108.903273106083461 @@ 1 3 -108.830951870207130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7526 % Double Excitation Contribution (+/-): 0.0792 % / 99.1682 % ||T1||/||T2|| : 0.0871 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 | | -0.057022 | | 3 3 | 1 1 | 97 | | 0.057022 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.017350 Printed all double excitations greater than 0.199246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8786 % Double Excitation Contribution (+/-): 0.4693 % / 1.6520 % ||T1||/||T2|| : 6.7926 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 | | 0.958740 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051310 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7500 % Double Excitation Contribution (+/-): 13.5969 % / 1.6531 % ||T1||/||T2|| : 2.3574 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 | | 0.629928 | | 3 3 | 1 1 | 97 | | 0.629928 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.346763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.184119 Printed all double excitations greater than 0.078103 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= 0.602792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450148 12.249154 2 0.530587 14.438009 3 0.603218 16.414401 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= 0.603218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450136 12.248818 2 0.530587 14.437995 3 0.603215 16.414316 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.830528617235046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7549 % Double Excitation Contribution (+/-): 0.0792 % / 99.1660 % ||T1||/||T2|| : 0.0872 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 | | -0.057115 | | 3 3 | 1 1 | 97 | | 0.057115 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.017376 Printed all double excitations greater than 0.199244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.4681 % / 1.6480 % ||T1||/||T2|| : 6.8013 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 | | 0.958799 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051232 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3224 % Double Excitation Contribution (+/-): 13.0593 % / 1.6183 % ||T1||/||T2|| : 2.4110 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 | | 0.632084 | | 3 3 | 1 1 | 97 | | 0.632084 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.339586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.184740 Printed all double excitations greater than 0.076623 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= 0.530587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452199 12.304968 2 0.530927 14.447258 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= 0.530927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452190 12.304711 2 0.530927 14.447247 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.902817075107308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7674 % Double Excitation Contribution (+/-): 0.0792 % / 99.1535 % ||T1||/||T2|| : 0.0879 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 | | -0.057633 | | 3 3 | 1 1 | 97 | | 0.057633 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.017520 Printed all double excitations greater than 0.199231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9004 % Double Excitation Contribution (+/-): 0.4648 % / 1.6348 % ||T1||/||T2|| : 6.8285 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 | | 0.958977 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050997 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028980 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454323 12.362750 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454266 12.361218 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.979477240158275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7797 % Double Excitation Contribution (+/-): 0.0792 % / 99.1411 % ||T1||/||T2|| : 0.0886 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 | | -0.058136 | | 3 3 | 1 1 | 97 | | 0.058136 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.017660 Printed all double excitations greater than 0.199219 ******************************************************************************* -------------------------- 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= 0.635583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4275358418 11.6338420537 2 0.5554014572 15.1132424439 3 0.5584521207 15.1962552188 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.006207810850270 @@ 2 2 -108.878342195364283 @@ 2 3 -108.875291531926180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5824 % Double Excitation Contribution : 49.4176 % ||T1||/||T2|| : 1.0117 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 | | 0.692226 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.515148 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213879 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.332847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.142243 Printed all double excitations greater than 0.140595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2674 % Double Excitation Contribution : 6.7326 % ||T1||/||T2|| : 3.7220 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 | | 0.956091 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077724 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.057044 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.103328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2854 % Double Excitation Contribution : 61.7146 % ||T1||/||T2|| : 0.7876 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 | | 0.173310 | | 6 5 | 1 2 | 97 | | 0.576861 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.221443 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.365293 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.589677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.123750 Printed all double excitations greater than 0.157117 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= 0.558452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429001 11.673711 2 0.556418 15.140900 3 0.560945 15.264088 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= 0.560945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428954 11.672433 2 0.556389 15.140127 3 0.560868 15.261999 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.872875509849251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5300 % Double Excitation Contribution : 48.4700 % ||T1||/||T2|| : 1.0311 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 | | 0.698807 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.510045 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212193 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.328078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.143569 Printed all double excitations greater than 0.139241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5171 % Double Excitation Contribution : 6.4829 % ||T1||/||T2|| : 3.7980 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 | | 0.957002 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077398 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056724 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051288 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.094276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193408 Printed all double excitations greater than 0.050923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2826 % Double Excitation Contribution : 62.7174 % ||T1||/||T2|| : 0.7710 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 | | 0.130736 | | 6 5 | 1 2 | 97 | | 0.578246 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.239283 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.356861 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.595712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.122119 Printed all double excitations greater than 0.158389 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= 0.556389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429034 11.674618 2 0.556442 15.141565 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.877301343194887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5767 % Double Excitation Contribution : 48.4233 % ||T1||/||T2|| : 1.0320 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 | | 0.699130 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.509793 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212071 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.327873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.143634 Printed all double excitations greater than 0.139174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5171 % Double Excitation Contribution : 6.4829 % ||T1||/||T2|| : 3.7981 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 | | 0.957001 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077398 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056724 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051304 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.094271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050923 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431226 11.734243 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431190 11.733263 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.002554148955397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.0264 % Double Excitation Contribution : 46.9736 % ||T1||/||T2|| : 1.0625 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 | | 0.709082 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.501883 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209527 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.320419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.145638 Printed all double excitations greater than 0.137075 ******************************************************************************* -------------------------- 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= 0.578236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811011659 10.3702902485 2 0.4665445004 12.6953216520 3 0.5182745094 14.1029668018 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.052642486700336 @@ 2 2 -108.967199152189522 @@ 2 3 -108.915469143201420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4239 % Double Excitation Contribution (+/-): 0.2231 % / 5.3530 % ||T1||/||T2|| : 4.1150 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 | | 0.948188 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.148924 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.113811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5244 % Double Excitation Contribution (+/-): 19.2579 % / 75.2177 % ||T1||/||T2|| : 0.2418 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 | | -0.061327 | | 2 1 | 1 3 | 31 | | 0.181259 | | 6 5 | 1 2 | 97 | | 0.099685 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.579945 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.417247 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.565673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.047008 Printed all double excitations greater than 0.194397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7415 % Double Excitation Contribution (+/-): 32.3316 % / 46.9268 % ||T1||/||T2|| : 0.5116 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 | | -0.183849 | | 6 5 | 1 2 | 97 | | 0.402510 | | 6 5 | 2 2 | 98 | | 0.093024 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.543896 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.452394 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.462758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.091086 Printed all double excitations greater than 0.178054 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= 0.518275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381479 10.380570 2 0.468873 12.758691 3 0.520847 14.172968 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= 0.520847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381476 10.380480 2 0.468777 12.756068 3 0.520742 14.170107 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= 0.520742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381476 10.380482 2 0.468781 12.756171 3 0.520746 14.170224 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.912997490619446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5410 % Double Excitation Contribution (+/-): 0.2236 % / 5.2354 % ||T1||/||T2|| : 4.1615 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 | | 0.948801 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.147020 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.111707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6281 % Double Excitation Contribution (+/-): 19.0115 % / 75.3604 % ||T1||/||T2|| : 0.2442 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 | | -0.063258 | | 2 1 | 1 3 | 31 | | 0.184158 | | 6 5 | 1 2 | 97 | | 0.098140 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.579378 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.414464 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.568015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.047447 Printed all double excitations greater than 0.194290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6108 % Double Excitation Contribution (+/-): 32.3990 % / 46.9903 % ||T1||/||T2|| : 0.5095 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 | | -0.198523 | | 6 5 | 1 2 | 97 | | 0.393944 | | 6 5 | 2 2 | 98 | | 0.091676 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.544325 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.455420 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.460552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.090798 Printed all double excitations greater than 0.178201 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= 0.468781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381776 10.388645 2 0.470717 12.808848 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= 0.470717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381778 10.388706 2 0.470649 12.807022 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.963094228062346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6360 % Double Excitation Contribution (+/-): 0.2242 % / 5.1398 % ||T1||/||T2|| : 4.2003 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 | | 0.949295 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.145458 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.109947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7215 % Double Excitation Contribution (+/-): 18.8058 % / 75.4727 % ||T1||/||T2|| : 0.2463 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 | | -0.064920 | | 2 1 | 1 3 | 31 | | 0.186580 | | 6 5 | 1 2 | 97 | | 0.097011 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.578978 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.412125 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.569863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.047839 Printed all double excitations greater than 0.194194 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382276 10.402253 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382276 10.402269 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 -109.051467302859265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7832 % Double Excitation Contribution (+/-): 0.2254 % / 4.9914 % ||T1||/||T2|| : 4.2625 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 | | 0.950061 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.142982 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.107246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045680 ******************************************************************************* -------------------------- 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= 0.635583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4275358418 11.6338420537 2 0.5554014572 15.1132424439 3 0.5584521207 15.1962552188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.006207810850285 @@ 3 2 -108.878342195364283 @@ 3 3 -108.875291531926194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5824 % Double Excitation Contribution : 49.4176 % ||T1||/||T2|| : 1.0117 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 | | 0.692226 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213879 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.515148 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.332847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.142243 Printed all double excitations greater than 0.140595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2674 % Double Excitation Contribution : 6.7326 % ||T1||/||T2|| : 3.7220 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 | | 0.956091 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.057044 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077724 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.103328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2854 % Double Excitation Contribution : 61.7146 % ||T1||/||T2|| : 0.7876 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 | | 0.173310 | | 7 5 | 1 2 | 97 | | 0.576861 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.221443 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.589677 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.365293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.123750 Printed all double excitations greater than 0.157117 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= 0.558452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429001 11.673711 2 0.556418 15.140900 3 0.560945 15.264088 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= 0.560945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428954 11.672433 2 0.556389 15.140127 3 0.560868 15.261999 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.872875509849266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5300 % Double Excitation Contribution : 48.4700 % ||T1||/||T2|| : 1.0311 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 | | 0.698807 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212193 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.510045 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.328078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.143569 Printed all double excitations greater than 0.139241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5171 % Double Excitation Contribution : 6.4829 % ||T1||/||T2|| : 3.7980 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 | | 0.957002 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056724 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077398 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051288 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.094276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193408 Printed all double excitations greater than 0.050923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2826 % Double Excitation Contribution : 62.7174 % ||T1||/||T2|| : 0.7710 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 | | 0.130736 | | 7 5 | 1 2 | 97 | | 0.578246 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.239283 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.595712 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.356861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.122119 Printed all double excitations greater than 0.158389 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= 0.556389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429034 11.674618 2 0.556442 15.141565 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.877301343194873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5767 % Double Excitation Contribution : 48.4233 % ||T1||/||T2|| : 1.0320 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 | | 0.699130 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212071 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.509793 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.327873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.143634 Printed all double excitations greater than 0.139174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5171 % Double Excitation Contribution : 6.4829 % ||T1||/||T2|| : 3.7981 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 | | 0.957001 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056724 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077398 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051304 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.094271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193409 Printed all double excitations greater than 0.050923 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431226 11.734243 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431190 11.733263 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.002554148955412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.0264 % Double Excitation Contribution : 46.9736 % ||T1||/||T2|| : 1.0625 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 | | 0.709082 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209527 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.501883 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.320419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.145638 Printed all double excitations greater than 0.137075 ******************************************************************************* -------------------------- 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= 0.578236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811011659 10.3702902485 2 0.4665445004 12.6953216520 3 0.5182745094 14.1029668018 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.052642486700336 @@ 3 2 -108.967199152189536 @@ 3 3 -108.915469143201435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4239 % Double Excitation Contribution (+/-): 0.2231 % / 5.3530 % ||T1||/||T2|| : 4.1150 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 | | 0.948188 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.148924 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.113811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5244 % Double Excitation Contribution (+/-): 19.2579 % / 75.2177 % ||T1||/||T2|| : 0.2418 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 | | -0.061327 | | 3 1 | 1 3 | 31 | | 0.181259 | | 7 5 | 1 2 | 97 | | 0.099685 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.579945 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.417247 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.565673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.047008 Printed all double excitations greater than 0.194397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7415 % Double Excitation Contribution (+/-): 32.3316 % / 46.9268 % ||T1||/||T2|| : 0.5116 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 | | -0.183849 | | 7 5 | 1 2 | 97 | | 0.402510 | | 7 5 | 2 2 | 98 | | 0.093024 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.452394 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.543896 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.462758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.091086 Printed all double excitations greater than 0.178054 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= 0.518275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381479 10.380570 2 0.468873 12.758691 3 0.520847 14.172968 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= 0.520847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381476 10.380480 2 0.468777 12.756068 3 0.520742 14.170107 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= 0.520742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381476 10.380482 2 0.468781 12.756171 3 0.520746 14.170224 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.912997490619460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5410 % Double Excitation Contribution (+/-): 0.2236 % / 5.2354 % ||T1||/||T2|| : 4.1615 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 | | 0.948801 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.147020 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.111707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6281 % Double Excitation Contribution (+/-): 19.0115 % / 75.3604 % ||T1||/||T2|| : 0.2442 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 | | -0.063258 | | 3 1 | 1 3 | 31 | | 0.184158 | | 7 5 | 1 2 | 97 | | 0.098140 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.579378 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.414464 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.568015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.047447 Printed all double excitations greater than 0.194290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6108 % Double Excitation Contribution (+/-): 32.3990 % / 46.9903 % ||T1||/||T2|| : 0.5095 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 | | -0.198523 | | 7 5 | 1 2 | 97 | | 0.393944 | | 7 5 | 2 2 | 98 | | 0.091676 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.455420 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.544325 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.460552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.090798 Printed all double excitations greater than 0.178201 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= 0.468781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381776 10.388645 2 0.470717 12.808848 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= 0.470717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381778 10.388706 2 0.470649 12.807022 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.963094228062360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6360 % Double Excitation Contribution (+/-): 0.2242 % / 5.1398 % ||T1||/||T2|| : 4.2003 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 | | 0.949295 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.145458 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.109947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7215 % Double Excitation Contribution (+/-): 18.8058 % / 75.4727 % ||T1||/||T2|| : 0.2463 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 | | -0.064920 | | 3 1 | 1 3 | 31 | | 0.186580 | | 7 5 | 1 2 | 97 | | 0.097011 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.578978 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.412125 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.569863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.047839 Printed all double excitations greater than 0.194194 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382276 10.402253 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382276 10.402269 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 -109.051467302859265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7832 % Double Excitation Contribution (+/-): 0.2254 % / 4.9914 % ||T1||/||T2|| : 4.2625 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 | | 0.950061 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.142982 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.107246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045680 ******************************************************************************* -------------------------- 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= 0.643546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5154209846 14.0253184426 2 0.5628305167 15.3153974346 3 0.5837895457 15.8857216256 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.918322667981485 @@ 4 2 -108.870913135926671 @@ 4 3 -108.849954106917508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | 0.011653 | | 2 3 | 11 1 | 50 | | 0.003679 | | 3 2 | 4 1 | 28 | | -0.011653 | | 3 2 | 11 1 | 35 | | -0.003679 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479809 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479809 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479809 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.003473 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5097 % Double Excitation Contribution : 98.4903 % ||T1||/||T2|| : 0.1238 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 | | -0.076072 | | 3 2 | 1 1 | 25 | | -0.076072 | | 4 1 | 1 3 | 17 | | -0.047001 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.800914 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.348189 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.348189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.024574 Printed all double excitations greater than 0.198485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5498 % Double Excitation Contribution : 84.4502 % ||T1||/||T2|| : 0.4291 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 | | 0.273118 | | 3 2 | 1 1 | 25 | | 0.273118 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.593875 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.593875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.078866 Printed all double excitations greater than 0.183794 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= 0.583790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517065 14.070061 2 0.565590 15.390491 3 0.585292 15.926605 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= 0.585292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517025 14.068953 2 0.565523 15.388662 3 0.585255 15.925603 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.848488489760342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | 0.011669 | | 2 3 | 11 1 | 50 | | 0.003682 | | 3 2 | 4 1 | 28 | | -0.011669 | | 3 2 | 11 1 | 35 | | -0.003682 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479755 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479755 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479755 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.003478 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7381 % Double Excitation Contribution : 98.2619 % ||T1||/||T2|| : 0.1330 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 | | -0.082806 | | 3 2 | 1 1 | 25 | | -0.082806 | | 4 1 | 1 3 | 17 | | -0.047430 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.797452 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.350971 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.350971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.026368 Printed all double excitations greater than 0.198254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8765 % Double Excitation Contribution : 83.1235 % ||T1||/||T2|| : 0.4506 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 | | 0.284696 | | 3 2 | 1 1 | 25 | | 0.284696 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.592952 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.592952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.082162 Printed all double excitations greater than 0.182344 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= 0.565523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517556 14.083411 2 0.566405 15.412657 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= 0.566405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517532 14.082768 2 0.566366 15.411595 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.867377939166076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | 0.011671 | | 2 3 | 11 1 | 50 | | 0.003683 | | 3 2 | 4 1 | 28 | | -0.011671 | | 3 2 | 11 1 | 35 | | -0.003683 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479736 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479736 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479736 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.003478 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8166 % Double Excitation Contribution : 98.1834 % ||T1||/||T2|| : 0.1360 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 | | -0.085010 | | 3 2 | 1 1 | 25 | | -0.085010 | | 4 1 | 1 3 | 17 | | -0.047544 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.796219 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.351969 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.351969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.026956 Printed all double excitations greater than 0.198175 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518819 14.117770 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518785 14.116860 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.914958590696813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution : 99.9697 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 43 | | 0.011683 | | 2 3 | 11 1 | 50 | | 0.003685 | | 3 2 | 4 1 | 28 | | -0.011683 | | 3 2 | 11 1 | 35 | | -0.003685 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479695 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479695 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479695 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.003482 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.636576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4491562631 12.2221636452 2 0.5002208612 13.6117020440 3 0.5479044848 14.9092394450 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.984587389524393 @@ 4 2 -108.933522791410482 @@ 4 3 -108.885839167856489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7509 % Double Excitation Contribution (+/-): 0.0792 % / 99.1699 % ||T1||/||T2|| : 0.0870 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 | | -0.056955 | | 3 2 | 1 1 | 25 | | -0.056955 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481990 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466591 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481990 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.017331 Printed all double excitations greater than 0.199248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9780 % Double Excitation Contribution (+/-): 0.2358 % / 96.7861 % ||T1||/||T2|| : 0.1752 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 | | 0.117293 | | 3 2 | 1 1 | 25 | | -0.117293 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.197413 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464641 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.455193 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.464641 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.455193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.034514 Printed all double excitations greater than 0.196999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2307 % Double Excitation Contribution (+/-): 0.6656 % / 97.1037 % ||T1||/||T2|| : 0.1510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.100847 | | 3 2 | 1 1 | 25 | | -0.100847 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.232588 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.875060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.029871 Printed all double excitations greater than 0.197757 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= 0.547904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451716 12.291818 2 0.503332 13.696358 3 0.551688 15.012191 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= 0.551688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451610 12.288932 2 0.503204 13.692885 3 0.551533 15.007984 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= 0.551533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451614 12.289050 2 0.503209 13.693025 3 0.551540 15.008155 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.882204076453917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7644 % Double Excitation Contribution (+/-): 0.0792 % / 99.1564 % ||T1||/||T2|| : 0.0878 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 | | -0.057512 | | 3 2 | 1 1 | 25 | | -0.057512 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481933 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466423 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481933 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.017486 Printed all double excitations greater than 0.199234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1182 % Double Excitation Contribution (+/-): 0.2332 % / 96.6486 % ||T1||/||T2|| : 0.1794 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 | | 0.120072 | | 3 2 | 1 1 | 25 | | -0.120072 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467031 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.454469 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467031 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.454469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.035317 Printed all double excitations greater than 0.196857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3620 % Double Excitation Contribution (+/-): 0.6722 % / 96.9658 % ||T1||/||T2|| : 0.1555 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 | | 0.103996 | | 3 2 | 1 1 | 25 | | -0.103996 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.233723 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.877141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.030738 Printed all double excitations greater than 0.197624 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= 0.503209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452952 12.325442 2 0.504814 13.736685 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= 0.504814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452908 12.324253 2 0.504763 13.735309 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.928980308264457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7708 % Double Excitation Contribution (+/-): 0.0792 % / 99.1500 % ||T1||/||T2|| : 0.0881 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 | | -0.057775 | | 3 2 | 1 1 | 25 | | -0.057775 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481917 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466334 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481917 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.017560 Printed all double excitations greater than 0.199228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1929 % Double Excitation Contribution (+/-): 0.2319 % / 96.5752 % ||T1||/||T2|| : 0.1816 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 | | 0.121526 | | 3 2 | 1 1 | 25 | | -0.121526 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.468211 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.454055 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.468211 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.454055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.035737 Printed all double excitations greater than 0.196781 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454303 12.362215 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454266 12.361212 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.979477446175252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7788 % Double Excitation Contribution (+/-): 0.0792 % / 99.1420 % ||T1||/||T2|| : 0.0886 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 | | -0.058099 | | 3 2 | 1 1 | 25 | | -0.058099 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481900 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466233 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481900 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.017650 Printed all double excitations greater than 0.199220 ******************************************************************************* -------------------------- 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= 0.581753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2734313668 7.4404459777 2 0.4271016686 11.6220276017 3 0.5704368660 15.5223767288 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.160312285787086 @@ 5 2 -109.006641983985176 @@ 5 3 -108.863306786593242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7705 % Double Excitation Contribution : 4.2295 % ||T1||/||T2|| : 4.7585 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 | | 0.682590 | | 7 3 | 1 1 | 101 | | -0.682590 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063433 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053639 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063433 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1540 % Double Excitation Contribution : 3.8460 % ||T1||/||T2|| : 5.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 3 3 | 59 | | -0.232612 | | 6 2 | 1 1 | 85 | | 0.641970 | | 7 3 | 1 1 | 101 | | 0.641970 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.041522 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054649 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.041522 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3781 % Double Excitation Contribution : 7.6219 % ||T1||/||T2|| : 3.4814 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 | | 0.932584 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.075256 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.057268 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.094958 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.094958 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057176 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 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= 0.570437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273584 7.444613 2 0.427518 11.633354 3 0.570498 15.524051 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.863245272577984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7718 % Double Excitation Contribution : 4.2282 % ||T1||/||T2|| : 4.7593 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 | | 0.682589 | | 7 3 | 1 1 | 101 | | -0.682589 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063378 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053610 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063378 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1530 % Double Excitation Contribution : 3.8470 % ||T1||/||T2|| : 4.9994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 58 | | -0.196246 | | 5 1 | 3 3 | 59 | | -0.232924 | | 6 2 | 1 1 | 85 | | 0.641811 | | 7 3 | 1 1 | 101 | | 0.641811 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.041480 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054635 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.041480 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3862 % Double Excitation Contribution : 7.6138 % ||T1||/||T2|| : 3.4834 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 | | 0.932614 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.075194 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.057225 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.094891 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.094891 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057147 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055186 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= 0.427518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275378 7.493419 2 0.432251 11.762140 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= 0.432251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275322 7.491899 2 0.432107 11.758222 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= 0.432107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275324 7.491943 2 0.432111 11.758331 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.001632908408865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7889 % Double Excitation Contribution : 4.2111 % ||T1||/||T2|| : 4.7694 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 | | 0.682552 | | 7 3 | 1 1 | 101 | | -0.682552 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.062555 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053317 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.062555 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1413 % Double Excitation Contribution : 3.8587 % ||T1||/||T2|| : 4.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 58 | | -0.199550 | | 5 1 | 3 3 | 59 | | -0.236485 | | 6 2 | 1 1 | 85 | | 0.639976 | | 7 3 | 1 1 | 101 | | 0.639976 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.040925 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054438 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.040925 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039287 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277037 7.538568 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277021 7.538115 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.156723027452330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8068 % Double Excitation Contribution : 4.1932 % ||T1||/||T2|| : 4.7800 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 | | 0.682528 | | 7 3 | 1 1 | 101 | | -0.682528 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.061777 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053010 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.061777 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040955 ******************************************************************************* -------------------------- 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= 0.550516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1730343451 4.7085040468 2 0.2180492723 5.9334225259 3 0.5413693935 14.7314105669 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.260709307485143 @@ 5 2 -109.215694380287587 @@ 5 3 -108.892374259081762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3270 % Double Excitation Contribution (+/-): 0.1713 % / 0.5017 % ||T1||/||T2|| : 12.1483 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 | | 0.686128 | | 7 3 | 1 1 | 101 | | 0.686128 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003556 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003634 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004582 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003374 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003634 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004582 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003374 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003556 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003468 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005257 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008164 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004768 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003821 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004247 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003303 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004129 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010762 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004882 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003303 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003821 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004247 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004129 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004882 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003925 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003292 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003429 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008164 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009193 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004751 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004768 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004472 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010762 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005257 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007020 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005555 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003385 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004347 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010454 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003828 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003764 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005483 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010454 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003764 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005483 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006825 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003914 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005172 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003759 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005088 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004162 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004575 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006825 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003764 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003914 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010414 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004237 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005032 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003621 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005358 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010850 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003489 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010755 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007093 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006809 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003902 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003573 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010755 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007093 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004141 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004347 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010454 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003764 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005483 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010454 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003828 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003764 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005483 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005172 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003759 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004157 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005088 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006825 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003914 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004162 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004575 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006825 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003764 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003914 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010755 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007093 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004237 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005032 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006809 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003902 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003573 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010414 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003621 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005358 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010850 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003489 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010755 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007093 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004141 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003303 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003303 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003429 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009193 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004751 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004472 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007020 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005555 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003925 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003385 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2824 % Double Excitation Contribution (+/-): 0.1152 % / 0.6025 % ||T1||/||T2|| : 11.7621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.689731 | | 7 3 | 1 1 | 101 | | 0.689731 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003525 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003477 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003576 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004519 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003576 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004519 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003525 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003477 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004870 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006981 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012445 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006897 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006075 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004449 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009696 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007092 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004049 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005102 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004187 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003879 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004166 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010320 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004692 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004449 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004049 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004692 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005102 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003879 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004166 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005463 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006981 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004382 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012445 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004535 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006897 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006075 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010320 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004870 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009696 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007092 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004187 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004420 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010579 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003850 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004003 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005514 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004025 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004627 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003866 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004179 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004900 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004536 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004393 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006508 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003739 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010616 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003910 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004149 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004886 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004149 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003667 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005558 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004591 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003815 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011150 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003478 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010615 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007017 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003450 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004133 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004420 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004025 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010579 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003850 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004003 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005514 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004627 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003866 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004179 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004900 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004536 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004393 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006508 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003739 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003450 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004149 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004149 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004886 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004591 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010616 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003910 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003667 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005558 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003815 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011150 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003478 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010615 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007017 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004133 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004977 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005633 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003681 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006551 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004594 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006297 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004977 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005633 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003681 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005463 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006551 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004382 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004535 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004594 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006297 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4644 % Double Excitation Contribution (+/-): 0.4216 % / 2.1140 % ||T1||/||T2|| : 6.1999 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 | | 0.927269 | | 5 1 | 3 3 | 59 | | 0.274314 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.047352 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.047352 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.041337 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.041337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031847 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= 0.541369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173078 4.709700 2 0.218130 5.935631 3 0.541405 14.732391 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.892338234091255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3270 % Double Excitation Contribution (+/-): 0.1713 % / 0.5017 % ||T1||/||T2|| : 12.1484 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 | | 0.686128 | | 7 3 | 1 1 | 101 | | 0.686128 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003556 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003634 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004582 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003374 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003634 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004582 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003374 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003556 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003468 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005257 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008164 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004768 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003820 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004247 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003303 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004128 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010762 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004882 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003303 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003820 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004247 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004128 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004882 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003925 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003292 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003429 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008164 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009193 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004751 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004768 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004472 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010762 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005257 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007020 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005555 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003385 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004347 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010454 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003828 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003764 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005483 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010454 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003764 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005483 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006824 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003914 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005172 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003759 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005088 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004161 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004574 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006824 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003764 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003914 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010413 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003941 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004237 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005032 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003622 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005358 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010850 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003489 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010755 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007093 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006809 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003902 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003573 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010755 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007093 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004141 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004347 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010454 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003764 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005483 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010454 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003828 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003764 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005483 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005172 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003759 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004157 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005088 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006824 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003914 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004161 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004574 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006824 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003764 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003914 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010755 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007093 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004237 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005032 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006809 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003902 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003573 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010413 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003622 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005358 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010850 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003489 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010755 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007093 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004141 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003303 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003303 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003429 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009193 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004751 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004472 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007020 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005555 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003925 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003385 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2824 % Double Excitation Contribution (+/-): 0.1152 % / 0.6025 % ||T1||/||T2|| : 11.7621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.689731 | | 7 3 | 1 1 | 101 | | 0.689731 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003525 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003477 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003576 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004519 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003576 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004519 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003525 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003477 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004870 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006981 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012445 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006897 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006075 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004449 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009696 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007092 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004049 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005102 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004187 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003879 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004166 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010320 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004692 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004449 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004049 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004692 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005102 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003879 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004166 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005463 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006981 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004382 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012445 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004535 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006897 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006075 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010320 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004870 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009696 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007092 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004187 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004420 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010579 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003850 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004003 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005514 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004025 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004627 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003866 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004179 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004900 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004536 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004393 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006508 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003739 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010616 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003910 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004149 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004886 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004149 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003667 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005558 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004591 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003815 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011150 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003478 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010615 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007017 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003450 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004133 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004420 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004025 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010579 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003850 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004003 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005514 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004627 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003866 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004179 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004900 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004536 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004393 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006508 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003739 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003450 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004149 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004149 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004886 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004591 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010616 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003910 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003667 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005558 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003815 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011150 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003478 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010615 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007017 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004133 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004977 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005633 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003681 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006551 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004594 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006297 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004977 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005633 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003681 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005463 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006551 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004382 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004535 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004594 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006297 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.003389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4662 % Double Excitation Contribution (+/-): 0.4212 % / 2.1126 % ||T1||/||T2|| : 6.2022 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 | | 0.927286 | | 5 1 | 3 3 | 59 | | 0.274320 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.047328 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.047328 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.041327 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.041327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031836 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= 0.218130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174626 4.751827 2 0.220759 6.007164 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= 0.220759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174617 4.751570 2 0.220742 6.006701 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.213001458251284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3337 % Double Excitation Contribution (+/-): 0.1703 % / 0.4960 % ||T1||/||T2|| : 12.2096 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 | | 0.685919 | | 7 3 | 1 1 | 101 | | 0.685919 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003568 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003482 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003630 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004575 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003315 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003376 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003630 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004575 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003315 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003376 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003568 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003482 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005192 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008009 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004697 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003713 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004219 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003298 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003987 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010614 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004814 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003298 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003713 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004219 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003987 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004814 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003899 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003265 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003524 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008009 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009232 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004816 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004697 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004510 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010614 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005192 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006928 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005507 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003364 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004344 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010396 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003813 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003757 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005474 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010396 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003757 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005474 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006771 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003915 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005126 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003717 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004147 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005074 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004116 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004501 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006771 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003752 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003915 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010272 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003900 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004233 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005030 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003509 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005272 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010732 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003458 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010701 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007083 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006778 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003897 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003565 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010701 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007083 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004130 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004344 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010396 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003757 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005474 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010396 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003813 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003757 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005474 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005126 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003717 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004147 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005074 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006771 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003915 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004116 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004501 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006771 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003752 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003915 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010701 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007083 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004233 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005030 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006778 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003897 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003565 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010272 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003900 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003509 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005272 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010732 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003458 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010701 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007083 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004130 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003298 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003298 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003524 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009232 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004816 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004510 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006928 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005507 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003899 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003364 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.1136 % / 0.5999 % ||T1||/||T2|| : 11.7965 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 | | -0.689535 | | 7 3 | 1 1 | 101 | | 0.689535 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003541 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003492 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003581 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004524 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003388 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003581 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004524 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003388 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003541 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003492 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004799 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007229 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012640 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007093 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006181 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004334 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009628 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007068 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004013 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005085 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003848 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004140 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010170 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004625 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004334 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004013 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004625 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005085 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003848 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004140 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005287 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007229 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004317 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012640 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004440 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007093 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006181 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010170 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004799 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009628 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007068 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004419 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010518 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003840 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003999 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005505 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004022 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004597 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003825 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004172 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004889 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004492 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004337 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006449 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003732 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010504 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003879 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004153 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004892 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004136 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003529 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005480 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004585 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003666 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011050 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003453 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010550 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007004 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003442 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004118 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004419 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004022 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010518 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003840 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003999 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005505 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004597 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003825 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004172 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004889 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004492 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004337 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006449 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003732 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003442 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004153 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004136 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004892 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004585 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010504 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003879 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003529 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005480 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003666 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011050 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003453 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010550 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007004 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004118 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004951 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005604 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003650 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006470 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005759 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004565 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006263 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004343 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004951 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005604 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003650 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005287 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006470 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004317 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004440 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005759 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004565 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006263 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003379 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174814 4.756921 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174813 4.756903 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.258930696984891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3346 % Double Excitation Contribution (+/-): 0.1701 % / 0.4953 % ||T1||/||T2|| : 12.2183 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 | | 0.685905 | | 7 3 | 1 1 | 101 | | 0.685905 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003567 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003483 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003629 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004575 | | 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003375 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003629 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004575 | | 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003375 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003567 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003483 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005183 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007988 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004687 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003705 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004215 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003296 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003973 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010593 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004805 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003296 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003705 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004215 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003973 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004805 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003894 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003529 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007988 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009234 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004821 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004687 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004515 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010593 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005183 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006912 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005498 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003359 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004344 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010388 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003811 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003756 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005472 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010388 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003756 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005472 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006765 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003915 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005120 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003713 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004146 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005071 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004110 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004493 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006765 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003751 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003915 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010258 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003896 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004233 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005029 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003500 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005265 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010721 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003454 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010694 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007081 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006770 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003895 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003563 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010694 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007081 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004127 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004344 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010388 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003756 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005472 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010388 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003811 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003756 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005472 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005120 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003713 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004146 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005071 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006765 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003915 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004110 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004493 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006765 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003751 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003915 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010694 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007081 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004233 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005029 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006770 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003895 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003563 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010258 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003896 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003500 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005265 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010721 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003454 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010694 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007081 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004127 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003296 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003296 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003529 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009234 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004821 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004515 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006912 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005498 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003894 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003263 ******************************************************************************* -------------------------- 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= 0.748623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2657690066 7.2319425497 2 0.5777339609 15.7209407813 3 0.6891466028 18.7526329871 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.167974646012425 @@ 6 2 -108.856009691706930 @@ 6 3 -108.744597049763058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4391 % Double Excitation Contribution : 7.5609 % ||T1||/||T2|| : 3.4966 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 | | 0.945221 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056628 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099932 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160148 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.062069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192290 Printed all double excitations greater than 0.054994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3094 % Double Excitation Contribution : 6.6906 % ||T1||/||T2|| : 3.7345 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 | | 0.931258 | | 5 2 | 3 1 | 51 | | 0.222266 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061528 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089584 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.063051 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193194 Printed all double excitations greater than 0.051732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5154 % Double Excitation Contribution : 67.4846 % ||T1||/||T2|| : 0.6941 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 | | 0.165079 | | 5 2 | 1 1 | 49 | | -0.145543 | | 6 1 | 1 2 | 17 | | 0.476319 | | 6 1 | 1 3 | 33 | | -0.126342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.195452 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.591752 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.447968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.114045 Printed all double excitations greater than 0.164298 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= 0.689147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266141 7.242076 2 0.578577 15.743872 3 0.691341 18.812359 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= 0.691341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266129 7.241736 2 0.578549 15.743124 3 0.691265 18.810278 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.742478632165131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5083 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 | | 0.945448 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056467 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099519 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159568 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3589 % Double Excitation Contribution : 6.6411 % ||T1||/||T2|| : 3.7494 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 | | 0.931490 | | 5 2 | 3 1 | 51 | | 0.222495 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061441 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.088595 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.062907 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193245 Printed all double excitations greater than 0.051541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9847 % Double Excitation Contribution : 67.0153 % ||T1||/||T2|| : 0.7016 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 | | 0.167025 | | 5 2 | 1 1 | 49 | | -0.145346 | | 6 1 | 1 2 | 17 | | 0.479130 | | 6 1 | 1 3 | 33 | | -0.125483 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.194207 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.589704 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.446324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.114865 Printed all double excitations greater than 0.163726 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= 0.578549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266796 7.259888 2 0.580011 15.782906 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= 0.580011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266788 7.259681 2 0.579995 15.782458 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.853748980051805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5691 % Double Excitation Contribution : 7.4309 % ||T1||/||T2|| : 3.5295 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 | | 0.945859 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056192 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098772 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.158513 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192426 Printed all double excitations greater than 0.054519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4443 % Double Excitation Contribution : 6.5557 % ||T1||/||T2|| : 3.7754 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 | | 0.931886 | | 5 2 | 3 1 | 51 | | 0.222901 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061265 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.086894 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.062653 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193333 Printed all double excitations greater than 0.051208 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268416 7.303964 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268409 7.303779 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.165334719145449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7603 % Double Excitation Contribution : 7.2397 % ||T1||/||T2|| : 3.5795 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 | | 0.946796 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055524 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.097050 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.156092 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192624 Printed all double excitations greater than 0.053813 ******************************************************************************* -------------------------- 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= 0.721391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2216467727 6.0313154906 2 0.5570096423 15.1570033865 3 0.6474940035 17.6192081042 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.212096879920324 @@ 6 2 -108.876734010268137 @@ 6 3 -108.786249649063478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3678 % Double Excitation Contribution (+/-): 0.2993 % / 1.3329 % ||T1||/||T2|| : 7.7632 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 | | 0.972218 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058500 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033106 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030457 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2125 % Double Excitation Contribution (+/-): 0.2872 % / 1.5003 % ||T1||/||T2|| : 7.4125 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 | | 0.913198 | | 5 2 | 3 1 | 51 | | 0.332066 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.048463 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3398 % Double Excitation Contribution (+/-): 15.2433 % / 69.4169 % ||T1||/||T2|| : 0.4257 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 | | 0.220830 | | 5 2 | 1 1 | 49 | | 0.089210 | | 6 1 | 1 2 | 17 | | -0.278980 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.512020 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.367826 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.580094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.078332 Printed all double excitations greater than 0.184022 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= 0.647494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222126 6.044352 2 0.557958 15.182808 3 0.650509 17.701250 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= 0.650509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222113 6.043993 2 0.557928 15.181996 3 0.650391 17.698045 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= 0.650391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222113 6.044006 2 0.557929 15.182027 3 0.650395 17.698158 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.783348282083594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3775 % Double Excitation Contribution (+/-): 0.2976 % / 1.3249 % ||T1||/||T2|| : 7.7868 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 | | 0.972241 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058249 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033078 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030328 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2337 % Double Excitation Contribution (+/-): 0.2847 % / 1.4816 % ||T1||/||T2|| : 7.4575 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 | | 0.913015 | | 5 2 | 3 1 | 51 | | 0.332642 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.047654 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8434 % Double Excitation Contribution (+/-): 14.9826 % / 69.1740 % ||T1||/||T2|| : 0.4339 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 | | 0.225431 | | 5 2 | 1 1 | 49 | | 0.084578 | | 6 1 | 1 2 | 17 | | -0.285126 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.509050 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.364459 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.580516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.079608 Printed all double excitations greater than 0.183474 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= 0.557929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222668 6.059102 2 0.559013 15.211529 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= 0.559013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222664 6.058990 2 0.559004 15.211265 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.874739914234169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.2955 % / 1.3160 % ||T1||/||T2|| : 7.8138 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 | | 0.972265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057966 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033045 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030172 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2574 % Double Excitation Contribution (+/-): 0.2821 % / 1.4605 % ||T1||/||T2|| : 7.5090 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 | | 0.912776 | | 5 2 | 3 1 | 51 | | 0.333303 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.046793 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026402 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224413 6.106596 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224408 6.106459 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.209335389956109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4246 % Double Excitation Contribution (+/-): 0.2889 % / 1.2864 % ||T1||/||T2|| : 7.9043 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 | | 0.972362 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057020 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032887 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025103 ******************************************************************************* -------------------------- 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= 0.748623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2657690066 7.2319425497 2 0.5777339609 15.7209407813 3 0.6891466028 18.7526329871 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.167974646012425 @@ 7 2 -108.856009691706916 @@ 7 3 -108.744597049763073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4391 % Double Excitation Contribution : 7.5609 % ||T1||/||T2|| : 3.4966 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 | | 0.945221 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056628 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160148 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099932 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.062069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192290 Printed all double excitations greater than 0.054994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3094 % Double Excitation Contribution : 6.6906 % ||T1||/||T2|| : 3.7345 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 | | 0.931258 | | 5 3 | 3 1 | 59 | | 0.222266 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061528 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089584 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.063051 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193194 Printed all double excitations greater than 0.051732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5154 % Double Excitation Contribution : 67.4846 % ||T1||/||T2|| : 0.6941 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 | | 0.165079 | | 5 3 | 1 1 | 57 | | -0.145543 | | 7 1 | 1 2 | 17 | | 0.476319 | | 7 1 | 1 3 | 33 | | -0.126342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.591752 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.195452 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.447968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.114045 Printed all double excitations greater than 0.164298 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= 0.689147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266141 7.242076 2 0.578577 15.743872 3 0.691341 18.812359 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= 0.691341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266129 7.241736 2 0.578549 15.743124 3 0.691265 18.810278 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.742478632165145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5083 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 | | 0.945448 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056467 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159568 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099519 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3589 % Double Excitation Contribution : 6.6411 % ||T1||/||T2|| : 3.7494 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 | | 0.931490 | | 5 3 | 3 1 | 59 | | 0.222495 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061441 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.088595 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.062907 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193245 Printed all double excitations greater than 0.051541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9847 % Double Excitation Contribution : 67.0153 % ||T1||/||T2|| : 0.7016 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 | | 0.167025 | | 5 3 | 1 1 | 57 | | -0.145346 | | 7 1 | 1 2 | 17 | | 0.479130 | | 7 1 | 1 3 | 33 | | -0.125483 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.589704 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.194207 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.446324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.114865 Printed all double excitations greater than 0.163726 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= 0.578549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266796 7.259888 2 0.580011 15.782906 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= 0.580011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266788 7.259681 2 0.579995 15.782458 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.853748980051790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5691 % Double Excitation Contribution : 7.4309 % ||T1||/||T2|| : 3.5295 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 | | 0.945859 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056192 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.158513 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098772 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192426 Printed all double excitations greater than 0.054519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4443 % Double Excitation Contribution : 6.5557 % ||T1||/||T2|| : 3.7754 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 | | 0.931886 | | 5 3 | 3 1 | 59 | | 0.222901 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061265 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.086894 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.062653 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193333 Printed all double excitations greater than 0.051208 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268416 7.303964 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268409 7.303779 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.165334719145449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7603 % Double Excitation Contribution : 7.2397 % ||T1||/||T2|| : 3.5795 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 | | 0.946796 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055524 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.156092 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.097050 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192624 Printed all double excitations greater than 0.053813 ******************************************************************************* -------------------------- 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= 0.721391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2216467727 6.0313154906 2 0.5570096423 15.1570033865 3 0.6474940035 17.6192081042 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.212096879920338 @@ 7 2 -108.876734010268123 @@ 7 3 -108.786249649063492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3678 % Double Excitation Contribution (+/-): 0.2993 % / 1.3329 % ||T1||/||T2|| : 7.7632 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 | | 0.972218 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033106 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030457 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058500 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2125 % Double Excitation Contribution (+/-): 0.2872 % / 1.5003 % ||T1||/||T2|| : 7.4125 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 | | 0.913198 | | 5 3 | 3 1 | 59 | | 0.332066 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.048463 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3398 % Double Excitation Contribution (+/-): 15.2433 % / 69.4169 % ||T1||/||T2|| : 0.4257 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 | | 0.220830 | | 5 3 | 1 1 | 57 | | 0.089210 | | 7 1 | 1 2 | 17 | | -0.278980 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.512020 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.367826 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.580094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.078332 Printed all double excitations greater than 0.184022 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= 0.647494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222126 6.044352 2 0.557958 15.182808 3 0.650509 17.701250 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= 0.650509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222113 6.043993 2 0.557928 15.181996 3 0.650391 17.698045 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= 0.650391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222113 6.044006 2 0.557929 15.182027 3 0.650395 17.698158 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.783348282083608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3775 % Double Excitation Contribution (+/-): 0.2976 % / 1.3249 % ||T1||/||T2|| : 7.7868 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 | | 0.972241 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033078 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030328 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058249 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2337 % Double Excitation Contribution (+/-): 0.2847 % / 1.4816 % ||T1||/||T2|| : 7.4575 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 | | 0.913015 | | 5 3 | 3 1 | 59 | | 0.332642 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.047654 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8434 % Double Excitation Contribution (+/-): 14.9826 % / 69.1740 % ||T1||/||T2|| : 0.4339 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 | | 0.225431 | | 5 3 | 1 1 | 57 | | 0.084578 | | 7 1 | 1 2 | 17 | | -0.285126 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.509050 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.364459 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.580516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.079608 Printed all double excitations greater than 0.183474 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= 0.557929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222668 6.059102 2 0.559013 15.211529 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= 0.559013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222664 6.058990 2 0.559004 15.211265 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.874739914234169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.2955 % / 1.3160 % ||T1||/||T2|| : 7.8138 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 | | 0.972265 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033045 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030172 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057966 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2574 % Double Excitation Contribution (+/-): 0.2821 % / 1.4605 % ||T1||/||T2|| : 7.5090 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 | | 0.912776 | | 5 3 | 3 1 | 59 | | 0.333303 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.046793 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026402 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224413 6.106596 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224408 6.106459 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.209335389956124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4246 % Double Excitation Contribution (+/-): 0.2889 % / 1.2864 % ||T1||/||T2|| : 7.9043 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 | | 0.972362 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032887 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029665 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025103 ******************************************************************************* -------------------------- 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= 0.769461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530109760 6.8847788775 2 0.2705867634 7.3630403797 3 0.7480006482 20.3541330284 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.180732676602972 @@ 8 2 -109.163156889259881 @@ 8 3 -108.685743004378551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2356 % Double Excitation Contribution : 2.7644 % ||T1||/||T2|| : 5.9308 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 | | -0.686059 | | 7 2 | 1 1 | 25 | | 0.686059 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006777 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006777 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008525 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008525 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011738 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007960 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009532 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008023 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011062 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007503 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021497 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013423 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012136 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011183 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007191 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015145 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020800 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013557 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011183 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008889 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012478 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008726 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011062 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007503 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015145 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020800 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013557 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011183 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008889 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021497 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013423 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012136 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011183 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007191 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012478 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008726 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009532 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008023 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011738 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007960 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008769 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020650 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007801 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010721 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020650 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007801 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010721 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008773 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008005 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008680 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006780 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009625 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013247 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007691 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013247 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007691 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008332 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008332 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009130 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009130 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021552 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021552 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014154 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014154 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008797 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008769 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020650 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007801 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010721 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020650 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007801 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010721 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013247 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007691 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008773 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008005 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008680 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006780 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009625 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013247 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007691 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021552 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008332 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009130 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008332 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009130 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014154 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021552 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014154 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008797 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011062 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009797 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011183 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012604 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009070 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014810 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007503 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009008 | | 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.006665 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006821 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009720 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012478 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008726 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009427 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007386 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017174 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011183 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007624 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008042 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011062 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017174 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011183 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007624 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007503 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006821 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009720 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012478 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009797 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011183 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008726 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009427 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014810 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009008 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008042 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012604 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009070 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007386 | | 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.006665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.006651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7441 % Double Excitation Contribution : 4.2559 % ||T1||/||T2|| : 4.7431 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 | | 0.682651 | | 7 2 | 1 1 | 25 | | 0.682651 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064785 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.054094 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064785 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.054094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4894 % Double Excitation Contribution : 13.5106 % ||T1||/||T2|| : 2.5301 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 | | 0.645348 | | 7 2 | 2 1 | 26 | | 0.645380 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.092046 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.092049 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.082466 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.082469 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.116177 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088269 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088266 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.116173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.185999 Printed all double excitations greater than 0.073513 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= 0.748001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253352 6.894067 2 0.270944 7.372764 3 0.748315 20.362676 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= 0.748315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253348 6.893939 2 0.270939 7.372629 3 0.748310 20.362563 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.685433213959712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution : 2.7658 % ||T1||/||T2|| : 5.9292 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 | | -0.686041 | | 7 2 | 1 1 | 25 | | 0.686041 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006783 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006783 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008532 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008532 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011738 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007963 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009532 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008025 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011060 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007501 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021521 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013468 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012166 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011182 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007213 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015166 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020837 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013582 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011182 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008908 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012475 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008725 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011060 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007501 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015166 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020837 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013582 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011182 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008908 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021521 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013468 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012166 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011182 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007213 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012475 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008725 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009532 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008025 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011738 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007963 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008770 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020645 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007801 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010721 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020645 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007801 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010721 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008769 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007999 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008680 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006781 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009623 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013243 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007693 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013243 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007693 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008332 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008332 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009131 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009131 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021548 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021548 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014154 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014154 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008794 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008770 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020645 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007802 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010721 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020645 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007802 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010721 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013243 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007693 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008769 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007999 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008680 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006781 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009623 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013243 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007693 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021548 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008332 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009131 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008332 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009131 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014154 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021548 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014154 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008794 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011060 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009840 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011182 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012593 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009067 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014799 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007501 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009005 | | 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.006662 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006805 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009697 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012475 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008725 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009416 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007384 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017209 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011182 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007645 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008038 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011060 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017209 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011182 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007645 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007501 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006805 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009697 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012475 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009840 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011182 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008725 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009416 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014799 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009005 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008038 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012593 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009067 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007384 | | 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.006662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.006652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7471 % Double Excitation Contribution : 4.2529 % ||T1||/||T2|| : 4.7448 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 | | 0.682642 | | 7 2 | 1 1 | 25 | | 0.682642 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064625 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.054033 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064625 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.054033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5547 % Double Excitation Contribution : 13.4453 % ||T1||/||T2|| : 2.5372 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 | | 0.645579 | | 7 2 | 2 1 | 26 | | 0.645608 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.091895 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.091898 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.082011 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.082014 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.115841 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088056 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088052 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.115837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.186070 Printed all double excitations greater than 0.073336 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= 0.270939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259226 7.053897 2 0.277082 7.539786 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= 0.277082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259169 7.052359 2 0.277019 7.538075 Converged root to diff. 0.000063 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.156724475134538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2146 % Double Excitation Contribution : 2.7854 % ||T1||/||T2|| : 5.9077 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 | | -0.685629 | | 7 2 | 1 1 | 25 | | 0.685629 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006823 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006823 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008573 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008573 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011824 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008027 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009564 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008066 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011005 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007421 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022141 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014110 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012673 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011145 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007503 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015622 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021316 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014001 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011145 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009145 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012404 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008702 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011005 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007421 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015622 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021316 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014001 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011145 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009145 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022141 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014110 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012673 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011145 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007503 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012404 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008702 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009564 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008066 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011824 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008027 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008773 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020528 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007795 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010709 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020528 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007795 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010709 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008683 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007851 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008645 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006777 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009591 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013111 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007704 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013111 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007704 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008326 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008326 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009150 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009150 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021426 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021426 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014139 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014139 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008754 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008773 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020528 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007795 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010709 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020528 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007795 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010709 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013111 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007704 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008683 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007851 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008645 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006777 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009591 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013111 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007704 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021426 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008326 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009150 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008326 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009150 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014139 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021426 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014139 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008754 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011005 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010556 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011145 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012411 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009011 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014671 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007421 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008973 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009201 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012404 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008702 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009190 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007384 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017762 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011145 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007923 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007947 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011005 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017762 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011145 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007923 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007421 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009201 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012404 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010556 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011145 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008702 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009190 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014671 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008973 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007947 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012411 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009011 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.006676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8065 % Double Excitation Contribution : 4.1935 % ||T1||/||T2|| : 4.7798 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 | | 0.682525 | | 7 2 | 1 1 | 25 | | 0.682525 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.061774 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.053019 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.061774 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.053019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040956 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259339 7.056960 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259337 7.056918 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.174406688505570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2144 % Double Excitation Contribution : 2.7856 % ||T1||/||T2|| : 5.9075 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 | | -0.685625 | | 7 2 | 1 1 | 25 | | 0.685625 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006824 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006824 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008575 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008575 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011824 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008028 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009564 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008066 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011004 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007420 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022149 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014120 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012682 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011144 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007510 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015627 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021323 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014009 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011144 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009151 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012403 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008702 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011004 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007420 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015627 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021323 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014009 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011144 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009151 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022149 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014120 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012682 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011144 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007510 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012403 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008702 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009564 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008066 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011824 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008028 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008774 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020525 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007794 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010709 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020525 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007794 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010709 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008681 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007849 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008644 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006777 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009590 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013108 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007704 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013108 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007704 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008325 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008325 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009149 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009149 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021424 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021424 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014139 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014139 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008753 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008774 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020525 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007794 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010709 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020525 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007794 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010709 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013108 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007704 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008681 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007849 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008644 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006777 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009590 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013108 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007704 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021424 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008325 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009149 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008325 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009149 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014139 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021424 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014139 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008753 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011004 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010566 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011144 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012405 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009010 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014666 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007420 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008971 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009195 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012403 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008702 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009187 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007382 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017770 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011144 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007929 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007946 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011004 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017770 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011144 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007929 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007420 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009195 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012403 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010566 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011144 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008702 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009187 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014666 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008971 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007946 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012405 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009010 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.006676 ******************************************************************************* -------------------------- 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= 0.765541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2157317704 5.8703600910 2 0.2449034987 6.6641631978 3 0.6808506356 18.5268882354 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.218011882196947 @@ 8 2 -109.188840153901722 @@ 8 3 -108.752893016993241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2796 % Double Excitation Contribution (+/-): 0.1165 % / 0.6038 % ||T1||/||T2|| : 11.7397 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 | | 0.689902 | | 7 2 | 1 1 | 25 | | 0.689902 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003510 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003464 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003510 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003464 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003569 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003569 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004513 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004513 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005820 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004205 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005760 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006146 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004538 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011419 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008225 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007100 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004071 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005616 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011419 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004437 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008225 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004613 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007100 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004071 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005760 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006146 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004538 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005820 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004205 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010625 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004006 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005520 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004024 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003858 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004647 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003898 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004184 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004907 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006554 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003806 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004575 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004435 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003742 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010701 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003933 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004144 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004878 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004157 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004592 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003456 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003783 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005619 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003940 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011222 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003496 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004614 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010663 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007026 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004143 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004024 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003858 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010625 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004006 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005520 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006554 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003806 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004647 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003898 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004184 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004907 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004575 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004435 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003742 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010663 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004144 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004157 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004878 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004592 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003456 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007026 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010701 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003933 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003783 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005619 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003940 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011222 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003496 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004614 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004143 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004996 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005654 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004390 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005772 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003570 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007082 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003705 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004350 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004544 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006322 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004356 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004749 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003654 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005635 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005731 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004077 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004996 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005654 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005635 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005731 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003705 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004544 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006322 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005616 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004437 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004390 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004613 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005772 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004356 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004749 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007082 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004350 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004077 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003570 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7626 % Double Excitation Contribution (+/-): 0.1417 % / 1.0957 % ||T1||/||T2|| : 8.9338 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 | | -0.690970 | | 7 2 | 1 1 | 25 | | 0.690970 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033371 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.027525 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033371 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.027525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8660 % Double Excitation Contribution (+/-): 0.7761 % / 96.3578 % ||T1||/||T2|| : 0.1718 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 | | -0.077068 | | 6 3 | 2 1 | 42 | | -0.036402 | | 7 2 | 2 1 | 26 | | -0.036403 | | 8 1 | 1 3 | 17 | | 0.129763 | | 8 1 | 2 3 | 18 | | 0.048700 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.668251 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.668251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.033859 Printed all double excitations greater than 0.197113 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= 0.680851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216711 5.897009 2 0.246112 6.697036 3 0.683987 18.612242 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= 0.683987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216679 5.896126 2 0.246074 6.696015 3 0.683875 18.609177 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= 0.683875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216680 5.896157 2 0.246075 6.696052 3 0.683879 18.609282 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.749865096135039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2807 % Double Excitation Contribution (+/-): 0.1160 % / 0.6034 % ||T1||/||T2|| : 11.7481 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 | | 0.689829 | | 7 2 | 1 1 | 25 | | 0.689829 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003516 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003469 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003516 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003469 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003572 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003572 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004516 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004516 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005812 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004204 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005802 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006197 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004570 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011427 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008260 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007125 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004089 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005555 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011427 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004413 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008260 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004581 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007125 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004089 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005802 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006197 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004570 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005812 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004204 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010606 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004005 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005518 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004025 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003855 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004640 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003886 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004182 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004905 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006536 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003807 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004562 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004418 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003741 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010666 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003924 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004147 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004882 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004154 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004592 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003454 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003735 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005592 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003887 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011192 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003489 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004606 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010643 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007022 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004139 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004025 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003855 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010606 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004005 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005518 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006536 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003807 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004640 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003886 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004182 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004905 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004562 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004418 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003741 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010643 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004147 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004154 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004882 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004592 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003454 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007022 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010666 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003924 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003735 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005592 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003887 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011192 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003489 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004606 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004139 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004988 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005646 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004438 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005770 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003554 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007056 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003696 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004340 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004504 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006312 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004354 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004728 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003650 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005551 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005777 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004066 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004988 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005646 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005551 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005777 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003696 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004504 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006312 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005555 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004413 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004438 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004581 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005770 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004354 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004728 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007056 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004340 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004066 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003554 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7700 % Double Excitation Contribution (+/-): 0.1411 % / 1.0889 % ||T1||/||T2|| : 8.9609 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 | | -0.690923 | | 7 2 | 1 1 | 25 | | 0.690923 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032992 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.027400 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032992 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.027400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9326 % Double Excitation Contribution (+/-): 0.7696 % / 96.2978 % ||T1||/||T2|| : 0.1738 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 | | -0.078287 | | 6 3 | 2 1 | 42 | | -0.037685 | | 7 2 | 2 1 | 26 | | -0.037685 | | 8 1 | 1 3 | 17 | | 0.130787 | | 8 1 | 2 3 | 18 | | 0.048806 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.667957 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.667957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.034249 Printed all double excitations greater than 0.197046 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= 0.246075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220562 6.001790 2 0.250872 6.826571 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= 0.250872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220530 6.000923 2 0.250835 6.825561 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.182908893071939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2862 % Double Excitation Contribution (+/-): 0.1137 % / 0.6001 % ||T1||/||T2|| : 11.7936 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 | | 0.689549 | | 7 2 | 1 1 | 25 | | 0.689549 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003540 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003491 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003540 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003491 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003581 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003581 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004523 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004523 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005778 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004197 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003388 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003388 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005952 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006365 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004679 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011439 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008365 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007204 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004147 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005301 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011439 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004321 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008365 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004447 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007204 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004147 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005952 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006365 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004679 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005778 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004197 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010522 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003999 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005506 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004022 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003841 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004599 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003828 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004173 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004890 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006454 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003808 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004496 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004341 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003732 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010512 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003881 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004152 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004891 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004137 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004585 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003443 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003539 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005485 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003676 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011057 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003455 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004567 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010555 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007005 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004119 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004022 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003841 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010522 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003999 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005506 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006454 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003808 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004599 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003828 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004173 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004890 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004496 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004341 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003732 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010555 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004152 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004137 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004891 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004585 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003443 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007005 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010512 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003881 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003539 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005485 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003676 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011057 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003455 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004567 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004119 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004953 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005606 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004600 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005760 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003492 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006950 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003652 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004301 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004343 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006266 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004344 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004631 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003630 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005218 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005927 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004016 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004953 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005606 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005218 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005927 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003652 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004343 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006266 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005301 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004321 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004600 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004447 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005760 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004344 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004631 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006950 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004301 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004016 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003492 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8003 % Double Excitation Contribution (+/-): 0.1386 % / 1.0611 % ||T1||/||T2|| : 9.0750 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 | | -0.690753 | | 7 2 | 1 1 | 25 | | 0.690753 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031529 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.026882 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031529 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.026882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021906 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220743 6.006724 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220742 6.006686 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.213001983896007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.1136 % / 0.5999 % ||T1||/||T2|| : 11.7963 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 | | 0.689540 | | 7 2 | 1 1 | 25 | | 0.689540 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003541 | | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003492 | | 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003541 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003492 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003582 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003582 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004524 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004524 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005776 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004196 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003388 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003388 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005958 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006371 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004684 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011439 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008368 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007207 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004150 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005286 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011439 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004319 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008368 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004440 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007207 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004150 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005958 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006371 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004684 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005776 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004196 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010519 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003999 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005505 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004021 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003840 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004598 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003825 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004173 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004889 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006450 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003809 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004492 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004338 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003732 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010506 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003879 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004153 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004892 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004135 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004585 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003442 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003532 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005481 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003668 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011052 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003453 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004565 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010552 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007004 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004118 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004021 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003840 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010519 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003999 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005505 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006450 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003809 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004598 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003825 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004173 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004889 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004492 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004338 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003732 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010552 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004153 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004135 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004892 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004585 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003442 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007004 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010506 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003879 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003532 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005481 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003668 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011052 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003453 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004565 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004118 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004951 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005605 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005760 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003488 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006944 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003650 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004298 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004336 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006264 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004343 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004625 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003628 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005202 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005932 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004013 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004951 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005605 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005202 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005932 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003650 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004336 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006264 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005286 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004319 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004440 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005760 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004343 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004625 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006944 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004298 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004013 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003488 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003379 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8987249144 Total MP2 energy: -109.4268561876 Total CC2 energy: -109.4421643075 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5595001 | 15.22477 | 122796.085 | 93.64 | | ^1Ag | 2 | 0.6665838 | 18.13867 | 146298.224 | 96.31 | | ^1Ag | 3 | 0.6679412 | 18.17561 | 146596.158 | 94.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5302409 | 14.42859 | 116374.430 | 97.90 | | ^3Ag | 2 | 0.6456081 | 17.56789 | 141694.607 | 98.84 | | ^3Ag | 3 | 0.6610352 | 17.98768 | 145080.463 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4802045 | 13.06703 | 105392.704 | 89.13 | | ^1B3u | 2 | 0.5928426 | 16.13207 | 130113.912 | 96.55 | | ^1B3u | 3 | 0.6298076 | 17.13794 | 138226.780 | 93.97 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3958209 | 10.77083 | 86872.636 | 97.74 | | ^3B3u | 2 | 0.5736168 | 15.60891 | 125894.329 | 98.92 | | ^3B3u | 3 | 0.6258518 | 17.03030 | 137358.602 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4802045 | 13.06703 | 105392.704 | 89.13 | | ^1B2u | 2 | 0.5928426 | 16.13207 | 130113.912 | 96.55 | | ^1B2u | 3 | 0.6298076 | 17.13794 | 138226.780 | 93.97 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3958209 | 10.77083 | 86872.636 | 97.74 | | ^3B2u | 2 | 0.5736168 | 15.60891 | 125894.329 | 98.92 | | ^3B2u | 3 | 0.6258518 | 17.03030 | 137358.602 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6665837 | 18.13866 | 146298.205 | 95.60 | | ^1B1g | 2 | 0.6721868 | 18.29113 | 147527.950 | 95.97 | | ^1B1g | 3 | 0.9616649 | 26.16823 | 211061.045 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6610365 | 17.98772 | 145080.733 | 98.85 | | ^3B1g | 2 | 0.6723819 | 18.29644 | 147570.761 | 98.70 | | ^3B1g | 3 | 0.9588517 | 26.09168 | 210443.614 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3134305 | 8.52888 | 68790.044 | 97.46 | | ^1B1u | 2 | 0.4784521 | 13.01935 | 105008.107 | 96.91 | | ^1B1u | 3 | 0.5680999 | 15.45878 | 124683.510 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2097567 | 5.70777 | 46036.283 | 99.44 | | ^3B1u | 2 | 0.2515591 | 6.84527 | 55210.848 | 99.40 | | ^3B1u | 3 | 0.5437648 | 14.79659 | 119342.579 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2770535 | 7.53901 | 60806.216 | 94.59 | | ^1B2g | 2 | 0.6175220 | 16.80363 | 135530.406 | 96.42 | | ^1B2g | 3 | 0.7406493 | 20.15409 | 162553.722 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2372619 | 6.45623 | 52072.974 | 98.58 | | ^3B2g | 2 | 0.5951516 | 16.19490 | 130620.668 | 99.00 | | ^3B2g | 3 | 0.7316060 | 19.90801 | 160568.960 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2770535 | 7.53901 | 60806.216 | 94.59 | | ^1B3g | 2 | 0.6175220 | 16.80363 | 135530.406 | 96.42 | | ^1B3g | 3 | 0.7406493 | 20.15409 | 162553.722 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2372619 | 6.45623 | 52072.974 | 98.58 | | ^3B3g | 2 | 0.5951516 | 16.19490 | 130620.668 | 99.00 | | ^3B3g | 3 | 0.7316060 | 19.90801 | 160568.960 | 97.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2897095 | 7.88340 | 63583.889 | 97.86 | | ^1Au | 2 | 0.3134305 | 8.52888 | 68790.049 | 97.46 | | ^1Au | 3 | 0.7923387 | 21.56063 | 173898.248 | 95.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2515581 | 6.84524 | 55210.628 | 99.40 | | ^3Au | 2 | 0.2881345 | 7.84054 | 63238.214 | 99.22 | | ^3Au | 3 | 0.7867537 | 21.40866 | 172672.467 | 98.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8826641711 2 ^1Ag -108.7755805469 3 ^1Ag -108.7742230595 1 ^3Ag -108.9119233831 2 ^3Ag -108.7965561698 3 ^3Ag -108.7811290729 1 ^1B3u -108.9619598124 2 ^1B3u -108.8493216993 3 ^1B3u -108.8123567520 1 ^3B3u -109.0463434482 2 ^3B3u -108.8685475314 3 ^3B3u -108.8163124593 1 ^1B2u -108.9619598124 2 ^1B2u -108.8493216993 3 ^1B2u -108.8123567520 1 ^3B2u -109.0463434482 2 ^3B2u -108.8685475314 3 ^3B2u -108.8163124593 1 ^1B1g -108.7755806319 2 ^1B1g -108.7699774996 3 ^1B1g -108.4804994190 1 ^3B1g -108.7811278424 2 ^3B1g -108.7697824414 3 ^3B1g -108.4833126403 1 ^1B1u -109.1287338028 2 ^1B1u -108.9637121620 3 ^1B1u -108.8740644311 1 ^3B1u -109.2324075650 2 ^3B1u -109.1906051728 3 ^3B1u -108.8983995026 1 ^1B2g -109.1651108005 2 ^1B2g -108.8246423357 3 ^1B2g -108.7015150471 1 ^3B2g -109.2049023796 2 ^3B2g -108.8470127463 3 ^3B2g -108.7105582897 1 ^1B3g -109.1651108005 2 ^1B3g -108.8246423357 3 ^1B3g -108.7015150471 1 ^3B3g -109.2049023796 2 ^3B3g -108.8470127463 3 ^3B3g -108.7105582897 1 ^1Au -109.1524547896 2 ^1Au -109.1287337803 3 ^1Au -108.6498255842 1 ^3Au -109.1906061766 2 ^3Au -109.1540297989 3 ^3Au -108.6554106505 Total SCF energy: -108.8987249144 Total RSTAR energy: -109.4421643075 Total CCSD energy: -109.4020527403 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5419835 | 14.74812 | 118951.620 | 6.80 | | ^1Ag | 2 | 0.5716895 | 15.55646 | 125471.349 | 90.96 | | ^1Ag | 3 | 0.6279877 | 17.08841 | 137827.368 | 83.32 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5399517 | 14.69283 | 118505.692 | 98.38 | | ^3Ag | 2 | 0.5426192 | 14.76542 | 119091.137 | 2.21 | | ^3Ag | 3 | 0.6266254 | 17.05134 | 137528.380 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4607756 | 12.53834 | 101128.549 | 76.65 | | ^1B3u | 2 | 0.5753448 | 15.65593 | 126273.588 | 95.72 | | ^1B3u | 3 | 0.6355831 | 17.29510 | 139494.373 | 87.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3883107 | 10.56647 | 85224.349 | 97.31 | | ^3B3u | 2 | 0.5564243 | 15.14108 | 122121.017 | 98.77 | | ^3B3u | 3 | 0.5782358 | 15.73460 | 126908.082 | 29.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4607756 | 12.53834 | 101128.549 | 76.65 | | ^1B2u | 2 | 0.5753448 | 15.65593 | 126273.588 | 95.72 | | ^1B2u | 3 | 0.6355831 | 17.29510 | 139494.373 | 87.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3883107 | 10.56647 | 85224.349 | 97.31 | | ^3B2u | 2 | 0.5564243 | 15.14108 | 122121.017 | 98.77 | | ^3B2u | 3 | 0.5782358 | 15.73460 | 126908.082 | 29.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6056124 | 16.47955 | 132916.567 | 0.03 | | ^1B1g | 2 | 0.6279882 | 17.08843 | 137827.471 | 75.55 | | ^1B1g | 3 | 0.6435463 | 17.51179 | 141242.093 | 86.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5426190 | 14.76541 | 119091.108 | 2.21 | | ^3B1g | 2 | 0.5987782 | 16.29358 | 131416.622 | 21.66 | | ^3B1g | 3 | 0.6365764 | 17.32213 | 139712.377 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2840606 | 7.72968 | 62344.096 | 96.09 | | ^1B1u | 2 | 0.4753232 | 12.93420 | 104321.378 | 96.33 | | ^1B1u | 3 | 0.5817534 | 15.83032 | 127680.111 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1719495 | 4.67898 | 37738.558 | 99.41 | | ^3B1u | 2 | 0.2217277 | 6.03352 | 48663.598 | 99.34 | | ^3B1u | 3 | 0.5505155 | 14.98029 | 120824.192 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2718829 | 7.39831 | 59671.393 | 94.26 | | ^1B2g | 2 | 0.5980791 | 16.27456 | 131263.197 | 95.23 | | ^1B2g | 3 | 0.7486231 | 20.37107 | 164303.778 | 84.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2268172 | 6.17201 | 49780.620 | 98.71 | | ^3B2g | 2 | 0.5740271 | 15.62007 | 125984.389 | 98.79 | | ^3B2g | 3 | 0.7213914 | 19.63006 | 158327.112 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2718829 | 7.39831 | 59671.393 | 94.26 | | ^1B3g | 2 | 0.5980791 | 16.27456 | 131263.197 | 95.23 | | ^1B3g | 3 | 0.7486231 | 20.37107 | 164303.778 | 84.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2268172 | 6.17201 | 49780.620 | 98.71 | | ^3B3g | 2 | 0.5740271 | 15.62007 | 125984.389 | 98.79 | | ^3B3g | 3 | 0.7213914 | 19.63006 | 158327.112 | 98.35 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2646185 | 7.20063 | 58077.038 | 97.24 | | ^1Au | 2 | 0.2840608 | 7.72969 | 62344.134 | 96.09 | | ^1Au | 3 | 0.7694612 | 20.93811 | 168877.221 | 91.65 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2217271 | 6.03350 | 48663.480 | 99.34 | | ^3Au | 2 | 0.2569071 | 6.99080 | 56384.597 | 98.95 | | ^3Au | 3 | 0.7655409 | 20.83143 | 168016.809 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8600692749 2 ^1Ag -108.8303632041 3 ^1Ag -108.7740650412 1 ^3Ag -108.8621010752 2 ^3Ag -108.8594335883 3 ^3Ag -108.7754273286 1 ^1B3u -108.9412771637 2 ^1B3u -108.8267079356 3 ^1B3u -108.7664696065 1 ^3B3u -109.0137420323 2 ^3B3u -108.8456284422 3 ^3B3u -108.8238169677 1 ^1B2u -108.9412771637 2 ^1B2u -108.8267079356 3 ^1B2u -108.7664696065 1 ^3B2u -109.0137420323 2 ^3B2u -108.8456284422 3 ^3B2u -108.8238169677 1 ^1B1g -108.7964402961 2 ^1B1g -108.7740645692 3 ^1B1g -108.7585064050 1 ^3B1g -108.8594337208 2 ^3B1g -108.8032745453 3 ^3B1g -108.7654763078 1 ^1B1u -109.1179921355 2 ^1B1u -108.9267295653 3 ^1B1u -108.8202993448 1 ^3B1u -109.2301032144 2 ^3B1u -109.1803250704 3 ^3B1u -108.8515372113 1 ^1B2g -109.1301698651 2 ^1B2g -108.8039736025 3 ^1B2g -108.6534296364 1 ^3B2g -109.1752355425 2 ^3B2g -108.8280256229 3 ^3B2g -108.6806613327 1 ^1B3g -109.1301698651 2 ^1B3g -108.8039736025 3 ^1B3g -108.6534296364 1 ^3B3g -109.1752355425 2 ^3B3g -108.8280256229 3 ^3B3g -108.6806613327 1 ^1Au -109.1374342819 2 ^1Au -109.1179919629 3 ^1Au -108.6325914990 1 ^3Au -109.1803256086 2 ^3Au -109.1451456095 3 ^3Au -108.6365118245 Total SCF energy: -108.8987249144 Total RSTAR energy: -109.4020527403 Total CC3 energy: -109.4337436526 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4515909 | 12.28841 | 99112.745 | 1.97 | | ^1Ag | 2 | 0.5591886 | 15.21630 | 122727.711 | 86.95 | | ^1Ag | 3 | 0.5663661 | 15.41160 | 124302.983 | 3.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4542664 | 12.36122 | 99699.952 | 0.78 | | ^3Ag | 2 | 0.5309266 | 14.44725 | 116524.914 | 97.90 | | ^3Ag | 3 | 0.6032150 | 16.41432 | 132390.396 | 85.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4311895 | 11.73326 | 94635.156 | 53.03 | | ^1B3u | 2 | 0.5564423 | 15.14157 | 122124.970 | 93.52 | | ^1B3u | 3 | 0.5608681 | 15.26200 | 123096.328 | 37.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3822763 | 10.40227 | 83899.960 | 94.78 | | ^3B3u | 2 | 0.4706494 | 12.80702 | 103295.608 | 5.72 | | ^3B3u | 3 | 0.5207462 | 14.17022 | 114290.571 | 20.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4311895 | 11.73326 | 94635.156 | 53.03 | | ^1B2u | 2 | 0.5564423 | 15.14157 | 122124.970 | 93.52 | | ^1B2u | 3 | 0.5608681 | 15.26200 | 123096.328 | 37.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3822763 | 10.40227 | 83899.960 | 94.78 | | ^3B2u | 2 | 0.4706494 | 12.80702 | 103295.608 | 5.72 | | ^3B2u | 3 | 0.5207462 | 14.17022 | 114290.571 | 20.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5187851 | 14.11686 | 113860.159 | 0.03 | | ^1B1g | 2 | 0.5663657 | 15.41160 | 124302.905 | 1.82 | | ^1B1g | 3 | 0.5852552 | 15.92560 | 128448.660 | 16.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4542662 | 12.36121 | 99699.907 | 0.78 | | ^3B1g | 2 | 0.5047633 | 13.73531 | 110782.748 | 3.19 | | ^3B1g | 3 | 0.5515396 | 15.00816 | 121048.944 | 2.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2770206 | 7.53811 | 60798.999 | 95.81 | | ^1B1u | 2 | 0.4321107 | 11.75833 | 94837.345 | 96.14 | | ^1B1u | 3 | 0.5704984 | 15.52405 | 125209.920 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1748130 | 4.75690 | 38367.009 | 99.33 | | ^3B1u | 2 | 0.2207422 | 6.00670 | 48447.311 | 99.29 | | ^3B1u | 3 | 0.5414054 | 14.73239 | 118824.754 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2684089 | 7.30378 | 58908.951 | 92.76 | | ^1B2g | 2 | 0.5799947 | 15.78246 | 127294.116 | 93.44 | | ^1B2g | 3 | 0.6912650 | 18.81028 | 151715.134 | 32.98 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2244083 | 6.10646 | 49251.920 | 98.42 | | ^3B2g | 2 | 0.5590037 | 15.21127 | 122687.138 | 98.26 | | ^3B2g | 3 | 0.6503954 | 17.69816 | 142745.283 | 15.84 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2684089 | 7.30378 | 58908.951 | 92.76 | | ^1B3g | 2 | 0.5799947 | 15.78246 | 127294.116 | 93.44 | | ^1B3g | 3 | 0.6912650 | 18.81028 | 151715.134 | 32.98 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2244083 | 6.10646 | 49251.920 | 98.42 | | ^3B3g | 2 | 0.5590037 | 15.21127 | 122687.138 | 98.26 | | ^3B3g | 3 | 0.6503954 | 17.69816 | 142745.283 | 15.84 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2593370 | 7.05692 | 56917.884 | 97.21 | | ^1Au | 2 | 0.2770192 | 7.53808 | 60798.681 | 95.81 | | ^1Au | 3 | 0.7483104 | 20.36256 | 164235.156 | 86.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2207417 | 6.00669 | 48447.196 | 99.29 | | ^3Au | 2 | 0.2508348 | 6.82556 | 55051.866 | 98.80 | | ^3Au | 3 | 0.6838786 | 18.60928 | 150093.993 | 2.93 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9821527531 2 ^1Ag -108.8745550508 3 ^1Ag -108.8673775854 1 ^3Ag -108.9794772402 2 ^3Ag -108.9028170751 3 ^3Ag -108.8305286172 1 ^1B3u -109.0025541490 2 ^1B3u -108.8773013432 3 ^1B3u -108.8728755098 1 ^3B3u -109.0514673029 2 ^3B3u -108.9630942281 3 ^3B3u -108.9129974906 1 ^1B2u -109.0025541490 2 ^1B2u -108.8773013432 3 ^1B2u -108.8728755098 1 ^3B2u -109.0514673029 2 ^3B2u -108.9630942281 3 ^3B2u -108.9129974906 1 ^1B1g -108.9149585907 2 ^1B1g -108.8673779392 3 ^1B1g -108.8484884898 1 ^3B1g -108.9794774462 2 ^3B1g -108.9289803083 3 ^3B1g -108.8822040765 1 ^1B1u -109.1567230275 2 ^1B1u -109.0016329084 3 ^1B1u -108.8632452726 1 ^3B1u -109.2589306970 2 ^3B1u -109.2130014583 3 ^3B1u -108.8923382341 1 ^1B2g -109.1653347191 2 ^1B2g -108.8537489801 3 ^1B2g -108.7424786322 1 ^3B2g -109.2093353900 2 ^3B2g -108.8747399142 3 ^3B2g -108.7833482821 1 ^1B3g -109.1653347191 2 ^1B3g -108.8537489801 3 ^1B3g -108.7424786322 1 ^3B3g -109.2093353900 2 ^3B3g -108.8747399142 3 ^3B3g -108.7833482821 1 ^1Au -109.1744066885 2 ^1Au -109.1567244751 3 ^1Au -108.6854332140 1 ^3Au -109.2130019839 2 ^3Au -109.1829088931 3 ^3Au -108.7498650961 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 135093.368 35217.065 Date and time (Linux) : Sat Jan 25 19:09:20 2020 Host name : nazare021.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 hours 31 minutes 36 seconds Total wall time used in DALTON: 9 hours 46 minutes 58 seconds Date and time (Linux) : Sat Jan 25 19:09:20 2020 Host name : nazare021.cluster