************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:51:01 2020 Host name : nazare087.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 1.10000000 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 1.1000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 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: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.489449 0.000000 1.000000 0.000000 IC 9.489449 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53256.94 MHz ( 1.776460 cm-1) @ Nuclear repulsion energy : 22.272727272727 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.58 seconds Total CPU time used in HERMIT: 2.80 seconds Total wall time used in HERMIT: 0.71 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 -15.693184 -1.339667 -0.490421 Huckel EHT eigenvalues for symmetry : 2 -0.636431 Huckel EHT eigenvalues for symmetry : 3 -0.636431 Huckel EHT eigenvalues for symmetry : 5 -15.688804 -0.821373 -0.244149 Huckel EHT eigenvalues for symmetry : 6 -0.380969 Huckel EHT eigenvalues for symmetry : 7 -0.380969 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:51:01 2020 Host name : nazare087.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.674377592 2.82D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011346 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.954399125 5.45D-01 -2.80D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000745 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.966099645 1.07D-01 -1.17D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005861 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.967026511 2.34D-02 -9.27D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005219 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.967079658 3.78D-03 -5.31D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005421 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.967081343 3.95D-04 -1.69D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005404 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.967081357 3.17D-05 -1.42D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005407 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.967081357 4.64D-06 -9.09D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005407 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.967081357 7.42D-07 -2.64D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.967081357205 7.42D-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 -15.70581638 -1.42327171 -0.62761804 0.27892558 0.39633585 0.76521578 1.09904157 1.25205518 1.66795189 2.50626363 2.77660081 2.96694954 3.04680635 3.39012992 4.55106327 6.61245640 6.90031452 6.98483428 7.43896506 8.23198994 8.77336564 8.96963301 9.00612103 2 B3u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678 2.63215486 3.15267991 3.56060456 6.66196142 7.21513195 8.68755704 8.71676699 9.09672340 10.26115187 11.07491931 25.92499770 3 B2u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678 2.63215486 3.15267991 3.56060456 6.66196142 7.21513195 8.68755704 8.71676699 9.09672340 10.26115187 11.07491931 25.92499770 4 B1g 0.76521578 2.50626363 2.96694954 6.90031452 6.98483428 8.77336564 8.96963301 10.48278366 5 B1u -15.70335089 -0.80010555 0.28241652 0.56616671 0.80944340 1.11799889 1.23737683 1.54255281 2.65128461 3.10735932 3.21570828 3.38850629 3.60672926 4.64350878 5.84651616 6.81143638 7.28966806 8.51499398 8.72414800 9.05361827 9.21049646 10.02539014 6 B2g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686 2.99254532 3.38982489 4.78257492 7.79038026 8.00307506 8.76453075 8.88758471 9.74448719 11.90915125 17.32499963 26.49858672 7 B3g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686 2.99254532 3.38982489 4.78257492 7.79038026 8.00307506 8.76453075 8.88758471 9.74448719 11.90915125 17.32499963 26.49858672 8 Au 1.11799889 3.10735932 3.60672926 7.28966806 8.72414800 9.21049646 10.02539014 11.65824360 E(LUMO) : 0.12215024 au (symmetry 7) - E(HOMO) : -0.58696721 au (symmetry 2) ------------------------------------------ gap : 0.70911746 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.611 0.330 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.967081357205 @ Nuclear repulsion: 22.272727272727 @ Electronic energy: -131.239808629933 @ Final gradient norm: 0.000000742082 Date and time (Linux) : Wed Jan 22 22:51:02 2020 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0100 0.0022 0.0878 -0.0030 -0.0000 0.1761 2 N :s 0.0081 0.6427 0.2366 0.0857 0.0081 -0.0000 1.0754 3 N :s 0.0007 0.0089 -0.0267 -0.8014 0.2160 -0.0000 -1.9249 4 N :s -0.0053 -0.0731 0.0500 -0.1953 0.1343 0.0000 1.2287 5 N :s -0.0033 -0.1159 0.1970 3.1781 -0.3044 -0.0000 3.4981 6 N :pz -0.0092 -0.3133 0.6959 -0.1484 -0.1768 -0.0000 -0.0564 7 N :pz 0.0050 0.0030 -0.0062 0.1594 0.6295 0.0000 -0.4034 8 N :pz 0.0046 0.0796 -0.0713 -0.7214 -2.9919 -0.0000 2.1537 9 N :pz 0.0022 0.0636 -0.0646 0.1106 1.8164 0.0000 -1.1237 10 N :dxx -0.0006 -0.0002 0.0016 -0.0307 0.0047 0.0786 -0.0739 11 N :dyy -0.0006 -0.0002 0.0016 -0.0307 0.0047 -0.0786 -0.0739 12 N :dzz -0.0009 0.0041 -0.0021 -0.0240 -0.0031 -0.0000 -0.0074 13 N :dxx 0.0006 -0.0069 0.0024 -0.0447 -0.0124 -0.3471 -0.0698 14 N :dyy 0.0006 -0.0069 0.0024 -0.0447 -0.0124 0.3471 -0.0698 15 N :dzz 0.0030 0.0161 -0.0207 -0.0992 0.0961 0.0000 -0.3883 16 N :dxx 0.0002 -0.0004 -0.0107 -0.5879 0.1635 0.3324 -1.3061 17 N :dyy 0.0002 -0.0004 -0.0107 -0.5879 0.1635 -0.3324 -1.3061 18 N :dzz 0.0004 0.0099 -0.0189 -0.5914 0.0002 0.0000 -0.6451 19 N :fxxz -0.0002 -0.0003 0.0001 0.0061 0.0176 -0.0020 -0.0066 20 N :fyyz -0.0002 -0.0003 0.0001 0.0061 0.0176 0.0020 -0.0066 21 N :fzzz -0.0002 -0.0019 0.0013 0.0056 0.0155 0.0000 -0.0041 22 N :fxxz -0.0001 -0.0019 0.0007 0.0746 0.3081 0.0013 -0.1886 23 N :fyyz -0.0001 -0.0019 0.0007 0.0746 0.3081 -0.0013 -0.1886 24 N :fzzz -0.0003 -0.0053 0.0030 0.0771 0.3416 -0.0000 -0.2713 25 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 0.0330 -0.0252 26 N :g500 -0.0002 0.0008 -0.0003 -0.0193 0.0054 0.0000 -0.0504 27 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 0.0335 -0.0337 28 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 -0.0330 -0.0252 29 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 -0.0335 -0.0337 Orbital 8 9 10 11 12 13 1 N :s 0.1431 -0.0719 0.0000 0.2154 -0.0000 -0.3388 2 N :s 0.8446 -0.3310 0.0000 0.5358 -0.0000 -0.7720 3 N :s -0.8823 0.4316 -0.0000 -4.1240 0.0000 3.4995 4 N :s 1.8417 -3.0238 0.0000 5.3082 0.0000 -6.3366 5 N :s 1.3238 0.5900 0.0000 2.5832 -0.0000 -1.7721 6 N :pz 0.5076 0.3813 0.0000 -0.0145 -0.0000 0.2846 7 N :pz 1.0721 2.6829 -0.0000 -0.4990 0.0000 -0.5912 8 N :pz -5.1918 -10.6068 0.0000 3.3234 0.0000 3.2589 9 N :pz 1.3069 -0.0549 0.0000 -1.0003 0.0000 -0.7404 10 N :dxx -0.0229 -0.0157 -0.0991 -0.1247 0.1645 0.1096 11 N :dyy -0.0229 -0.0157 0.0991 -0.1247 -0.1645 0.1096 12 N :dzz -0.0839 0.1409 -0.0000 0.0183 -0.0000 0.1988 13 N :dxx -0.1365 0.2387 0.6477 0.0240 -1.1378 0.4665 14 N :dyy -0.1365 0.2387 -0.6477 0.0240 1.1378 0.4665 15 N :dzz 0.1789 -0.6979 -0.0000 -1.4063 0.0000 -0.4007 16 N :dxx -0.3158 -0.3097 -0.1869 -1.3418 0.2233 0.7613 17 N :dyy -0.3158 -0.3097 0.1869 -1.3418 -0.2233 0.7613 18 N :dzz -1.2390 1.4517 -0.0000 -0.3337 -0.0000 1.5402 19 N :fxxz 0.0310 0.0578 0.0255 -0.0160 0.0207 -0.0321 20 N :fyyz 0.0310 0.0578 -0.0255 -0.0160 -0.0207 -0.0321 21 N :fzzz 0.0198 0.0913 -0.0000 0.0161 -0.0000 -0.0059 22 N :fxxz 0.5069 1.2645 -0.2682 -0.3332 -0.1773 -0.3983 23 N :fyyz 0.5069 1.2645 0.2682 -0.3332 0.1773 -0.3983 24 N :fzzz 0.6241 1.1774 -0.0000 -0.5947 -0.0000 -0.6115 25 N :g500 -0.0053 -0.0127 -0.0472 -0.0536 0.0791 0.0278 26 N :g500 -0.0106 -0.0255 -0.0000 -0.1073 0.0000 0.0556 27 N :g500 -0.0257 0.0494 -0.0529 -0.0495 0.0697 0.0967 28 N :g500 -0.0053 -0.0127 0.0472 -0.0536 -0.0791 0.0278 29 N :g500 -0.0257 0.0494 0.0529 -0.0495 -0.0697 0.0967 30 N :g500 -0.0343 0.0714 -0.0000 0.0481 -0.0000 0.0881 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127 2 N :px -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636 3 N :px -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145 4 N :px -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051 5 N :dxz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158 6 N :dxz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044 7 N :dxz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465 8 N :fxxx 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760 9 N :fxyy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760 10 N :fxzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816 11 N :fxxx -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440 12 N :fxyy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440 13 N :fxzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334 14 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084 15 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084 16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101 Orbital 8 9 10 11 1 N :px 0.1361 0.0000 -1.0535 -3.9311 2 N :px 0.3712 -0.0000 0.3172 0.4714 3 N :px -0.7428 0.0000 0.7551 5.2748 4 N :px -0.0514 -0.0000 0.2360 0.7787 5 N :dxz 0.1558 0.0000 -0.8333 0.5624 6 N :dxz -1.1923 -0.0000 3.4631 -2.1058 7 N :dxz 0.5729 0.0000 -0.3919 0.1830 8 N :fxxx -0.0075 0.0059 -0.0370 0.1613 9 N :fxyy -0.0075 -0.0176 -0.0370 0.1613 10 N :fxzz 0.0667 0.0000 0.2295 0.0149 11 N :fxxx 0.2618 -0.0187 -0.0351 -0.5350 12 N :fxyy 0.2618 0.0560 -0.0351 -0.5350 13 N :fxzz -0.4521 -0.0000 -0.1049 -0.4703 14 N :g500 0.0664 -0.1333 -0.2356 0.2065 15 N :g500 0.0664 0.4000 -0.2356 0.2065 16 N :g500 0.0558 0.0000 -0.4803 0.2183 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127 2 N :py -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636 3 N :py -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145 4 N :py -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051 5 N :dyz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158 6 N :dyz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044 7 N :dyz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465 8 N :fxxy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760 9 N :fyyy 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760 10 N :fyzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816 11 N :fxxy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440 12 N :fyyy -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440 13 N :fyzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334 14 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084 15 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084 16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101 Orbital 8 9 10 11 1 N :py 0.1361 -0.0000 -1.0535 -3.9311 2 N :py 0.3712 -0.0000 0.3172 0.4714 3 N :py -0.7428 0.0000 0.7551 5.2748 4 N :py -0.0514 -0.0000 0.2360 0.7787 5 N :dyz 0.1558 0.0000 -0.8333 0.5624 6 N :dyz -1.1923 -0.0000 3.4631 -2.1058 7 N :dyz 0.5729 0.0000 -0.3919 0.1830 8 N :fxxy -0.0075 -0.0176 -0.0370 0.1613 9 N :fyyy -0.0075 0.0059 -0.0370 0.1613 10 N :fyzz 0.0667 0.0000 0.2295 0.0149 11 N :fxxy 0.2618 0.0560 -0.0351 -0.5350 12 N :fyyy 0.2618 -0.0187 -0.0351 -0.5350 13 N :fyzz -0.4521 -0.0000 -0.1049 -0.4703 14 N :g500 0.0664 0.4000 -0.2356 0.2065 15 N :g500 0.0664 -0.1333 -0.2356 0.2065 16 N :g500 0.0558 0.0000 -0.4803 0.2183 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1572 -0.1982 -0.3290 0.0457 0.0000 2.2773 1.1290 2 N :dxy -0.6942 1.2953 2.2756 -0.3763 -0.0000 -8.6769 -4.0840 3 N :dxy 0.6648 -0.3738 -0.4465 0.0743 0.0000 0.6514 0.3005 4 N :fxyz -0.0040 0.0509 -0.0413 -0.2157 -0.0000 -0.3805 0.7169 5 N :fxyz 0.0025 -0.5363 0.3546 0.1476 0.0000 0.1141 -0.3298 6 N :g500 0.0661 -0.0945 -0.1582 -0.0369 0.2010 0.8982 0.3807 7 N :g500 0.0661 -0.0945 -0.1582 -0.0369 -0.2010 0.8982 0.3807 8 N :g500 0.0671 -0.1058 -0.1394 0.4154 0.0000 0.8249 0.5408 Orbital 8 1 N :dxy -2.1752 2 N :dxy 13.4288 3 N :dxy -0.6929 4 N :fxyz -0.0524 5 N :fxyz 0.0575 6 N :g500 -1.4990 7 N :g500 -1.4990 8 N :g500 -1.4788 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0025 0.0261 -0.1020 0.0027 -0.0000 -0.1423 2 N :s 0.0066 0.6440 -0.1450 -0.3428 -0.4394 -0.0000 -0.6751 3 N :s 0.0012 0.0063 0.0526 1.2368 -0.6636 0.0000 0.8363 4 N :s -0.0034 0.0323 -2.8370 2.3389 3.0782 -0.0000 8.1112 5 N :s -0.0044 0.0162 -6.2529 -20.5633 12.7516 -0.0000 -2.9563 6 N :pz -0.0084 0.3103 -0.0224 0.2195 0.5680 0.0000 -0.8148 7 N :pz 0.0052 0.0007 -0.4778 0.2083 0.5831 -0.0000 1.4714 8 N :pz 0.0016 -0.0549 4.0481 -0.5351 -5.4054 0.0000 -11.4542 9 N :pz 0.0023 -0.0235 3.7497 5.7311 -4.8051 0.0000 -0.7286 10 N :dxx -0.0005 0.0021 -0.0054 0.0370 -0.0181 0.0799 0.0399 11 N :dyy -0.0005 0.0021 -0.0054 0.0370 -0.0181 -0.0799 0.0399 12 N :dzz -0.0008 0.0014 -0.0221 0.0349 0.0233 -0.0000 0.0737 13 N :dxx 0.0007 -0.0002 -0.0035 0.0769 -0.0469 -0.3626 0.0661 14 N :dyy 0.0007 -0.0002 -0.0035 0.0769 -0.0469 0.3626 0.0661 15 N :dzz 0.0026 -0.0065 0.0019 0.1141 -0.0241 0.0000 0.1030 16 N :dxx 0.0005 0.0061 -0.0171 1.3646 -0.6230 0.5480 1.0729 17 N :dyy 0.0005 0.0061 -0.0171 1.3646 -0.6230 -0.5480 1.0729 18 N :dzz 0.0007 0.0048 -1.0625 1.1674 1.1260 -0.0000 3.4565 19 N :fxxz -0.0002 0.0004 -0.0084 0.0049 0.0103 0.0038 0.0300 20 N :fyyz -0.0002 0.0004 -0.0084 0.0049 0.0103 -0.0038 0.0300 22 N :fxxz 0.0001 0.0037 -0.2375 0.0673 0.3069 -0.0210 0.6946 23 N :fyyz 0.0001 0.0037 -0.2375 0.0673 0.3069 0.0210 0.6946 24 N :fzzz 0.0001 0.0031 -0.1143 0.0845 0.1206 -0.0000 0.4029 25 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 0.0320 0.0073 26 N :g500 -0.0002 0.0007 0.0025 0.0264 -0.0175 -0.0000 0.0146 27 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 0.0359 0.0334 28 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 -0.0320 0.0073 29 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 -0.0359 0.0334 30 N :g500 -0.0003 0.0006 -0.0212 0.0108 0.0247 -0.0000 0.0609 Orbital 8 9 10 11 12 1 N :s 0.1903 -0.0800 0.0000 0.3866 -0.0900 2 N :s 1.2600 -0.3001 0.0000 0.8472 -0.2863 3 N :s -2.9342 -1.1195 0.0000 -6.9539 0.7286 4 N :s 5.9644 18.6085 -0.0000 10.6014 -4.2084 5 N :s 21.7944 7.8355 -0.0000 15.7047 2.4495 6 N :pz -0.4000 0.8242 -0.0000 0.0246 -0.0573 7 N :pz 0.4838 4.4661 -0.0000 -0.8034 -2.5197 8 N :pz -6.7526 -31.1173 0.0000 0.3527 10.0180 9 N :pz -6.0181 -3.7989 0.0000 -3.4622 -0.5919 10 N :dxx -0.0727 0.0077 -0.1363 -0.1739 0.0163 11 N :dyy -0.0727 0.0077 0.1363 -0.1739 0.0163 12 N :dzz -0.0322 0.1010 -0.0000 -0.1629 0.0625 13 N :dxx -0.1929 -0.0741 1.0500 -0.4888 0.1722 14 N :dyy -0.1929 -0.0741 -1.0500 -0.4888 0.1722 15 N :dzz -0.2343 0.0290 0.0000 -0.6267 -0.1585 16 N :dxx -2.2996 0.0900 -0.4723 -2.7674 -0.5317 17 N :dyy -2.2996 0.0900 0.4723 -2.7674 -0.5317 18 N :dzz 0.2632 5.1805 0.0000 -1.6629 -0.9415 19 N :fxxz 0.0072 0.0873 -0.0180 -0.0164 -0.0725 20 N :fyyz 0.0072 0.0873 0.0180 -0.0164 -0.0725 22 N :fxxz 0.3000 2.0420 0.2158 -0.2384 -0.5035 23 N :fyyz 0.3000 2.0420 -0.2158 -0.2384 -0.5035 24 N :fzzz 0.0690 1.2364 -0.0000 -0.3636 -1.0980 25 N :g500 -0.0311 -0.0142 -0.0624 -0.0657 0.0001 26 N :g500 -0.0622 -0.0285 0.0000 -0.1314 0.0003 27 N :g500 -0.0334 0.0300 -0.0798 -0.1075 0.0298 28 N :g500 -0.0311 -0.0142 0.0624 -0.0657 0.0001 29 N :g500 -0.0334 0.0300 0.0798 -0.1075 0.0298 30 N :g500 0.0116 0.1326 0.0000 -0.0542 0.0197 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016 2 N :px 0.1207 -0.9001 0.6512 3.4337 -0.0000 -0.7017 -3.1942 3 N :px -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859 4 N :px 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861 5 N :dxz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628 6 N :dxz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664 7 N :dxz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660 8 N :fxxx 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885 9 N :fxyy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885 10 N :fxzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099 11 N :fxxx 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404 12 N :fxyy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404 13 N :fxzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164 14 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280 15 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280 16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819 Orbital 8 9 10 1 N :px 0.0048 1.7364 0.0000 2 N :px 0.0597 -0.2976 0.0000 3 N :px -2.1221 -0.4876 -0.0000 4 N :px -0.5273 0.2022 0.0000 5 N :dxz 0.2122 -0.6646 0.0000 6 N :dxz 0.2660 2.2910 -0.0000 7 N :dxz 1.8691 -1.5938 0.0000 8 N :fxxx -0.0135 -0.0075 0.0158 9 N :fxyy -0.0135 -0.0075 -0.0473 10 N :fxzz 0.0463 -0.1301 0.0000 11 N :fxxx 0.1288 0.0740 0.0204 12 N :fxyy 0.1288 0.0740 -0.0612 13 N :fxzz -1.1567 0.9682 0.0000 14 N :g500 0.1224 -0.1434 -0.1610 15 N :g500 0.1224 -0.1434 0.4830 16 N :g500 0.1516 -0.6232 0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016 2 N :py 0.1207 -0.9001 0.6512 3.4337 0.0000 -0.7017 -3.1942 3 N :py -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859 4 N :py 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861 5 N :dyz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628 6 N :dyz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664 7 N :dyz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660 8 N :fxxy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885 9 N :fyyy 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885 10 N :fyzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099 11 N :fxxy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404 12 N :fyyy 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404 13 N :fyzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164 14 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280 15 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280 16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819 Orbital 8 9 10 1 N :py 0.0048 1.7364 0.0000 2 N :py 0.0597 -0.2976 -0.0000 3 N :py -2.1221 -0.4876 -0.0000 4 N :py -0.5273 0.2022 -0.0000 5 N :dyz 0.2122 -0.6646 0.0000 6 N :dyz 0.2660 2.2910 -0.0000 7 N :dyz 1.8691 -1.5938 0.0000 8 N :fxxy -0.0135 -0.0075 -0.0473 9 N :fyyy -0.0135 -0.0075 0.0158 10 N :fyzz 0.0463 -0.1301 0.0000 11 N :fxxy 0.1288 0.0740 -0.0612 12 N :fyyy 0.1288 0.0740 0.0204 13 N :fyzz -1.1567 0.9682 -0.0000 14 N :g500 0.1224 -0.1434 0.4830 15 N :g500 0.1224 -0.1434 -0.1610 16 N :g500 0.1516 -0.6232 0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1597 -0.2726 0.0563 0.0000 1.2453 -0.5104 0.5480 2 N :dxy -0.7253 2.1000 -0.6146 -0.0000 -4.1758 1.0684 0.3326 3 N :dxy 1.0961 -0.9447 -0.3539 0.0000 0.7545 0.0335 0.0172 4 N :fxyz 0.0077 -0.0360 -0.0918 -0.0000 0.2711 0.8008 0.2024 5 N :fxyz -0.0420 0.4315 1.1829 0.0000 -0.6688 -0.5594 0.3727 6 N :g500 0.0641 -0.1248 0.0243 0.2074 0.3462 -0.0761 -0.0514 7 N :g500 0.0641 -0.1248 0.0243 -0.2074 0.3462 -0.0761 -0.0514 8 N :g500 0.0718 -0.1596 0.0165 0.0000 0.9198 -0.1185 -0.5613 Orbital 8 1 N :dxy -3.4908 2 N :dxy 18.1493 3 N :dxy -1.2122 4 N :fxyz 0.0326 5 N :fxyz -0.3482 6 N :g500 -1.9623 7 N :g500 -1.9623 8 N :g500 -1.7420 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Wed Jan 22 22:51:02 2020 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.4606567858267852 Iter. 1: Coupled cluster CC2 energy : -109.4601764560754873 Iter. 2: Coupled cluster CC2 energy : -109.4690141370967780 Iter. 3: Coupled cluster CC2 energy : -109.4707198701181738 Iter. 4: Coupled cluster CC2 energy : -109.4706195806105029 Iter. 5: Coupled cluster CC2 energy : -109.4706161370262123 Iter. 6: Coupled cluster CC2 energy : -109.4706197745261278 Iter. 7: Coupled cluster CC2 energy : -109.4706197963302117 Iter. 8: Coupled cluster CC2 energy : -109.4706197226352771 Iter. 9: Coupled cluster CC2 energy : -109.4706196814665589 Iter. 10: Coupled cluster CC2 energy : -109.4706196864854775 CC2 energy converged to within 0.10D-07 is -109.470619686485 Final 2-norm of the CC vector function: 3.04825167D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9670813572 Total MP2 energy: -109.4606567858 Total CC2 energy: -109.4706196865 +--------------------------------------------+ ! 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 0.5729122286 15.5897347713 2 0.6761233817 18.3982531137 3 0.6830939553 18.5879320692 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.897707457875484 @@ 1 2 -108.794496304750695 @@ 1 3 -108.787525731183763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1231 % Double Excitation Contribution : 5.8769 % ||T1||/||T2|| : 4.0020 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 | | 0.956101 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105580 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194034 Printed all double excitations greater than 0.048485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5507 % Double Excitation Contribution : 4.4493 % ||T1||/||T2|| : 4.6342 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 | | 0.787928 | | 2 2 | 1 1 | 82 | | -0.378103 | | 3 3 | 1 1 | 97 | | -0.378103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047803 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.079185 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.079185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9397 % Double Excitation Contribution : 3.0603 % ||T1||/||T2|| : 5.6282 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 | | -0.692794 | | 3 3 | 1 1 | 97 | | 0.692794 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040910 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.040910 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.050447 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 -------------------------- 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 0.5390020872 14.6669928836 2 0.6597624374 17.9530491725 3 0.6678379123 18.1727940218 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.931617599327950 @@ 1 2 -108.810857249045242 @@ 1 3 -108.802781774175713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1655 % Double Excitation Contribution (+/-): 0.6459 % / 1.1887 % ||T1||/||T2|| : 7.3150 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 | | 0.967348 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.037172 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.037172 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049699 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8576 % Double Excitation Contribution (+/-): 0.4418 % / 0.7006 % ||T1||/||T2|| : 9.3025 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 | | 0.504251 | | 2 2 | 1 1 | 82 | | 0.533711 | | 3 3 | 1 1 | 97 | | 0.533711 | | 5 5 | 1 2 | 140 | | 0.354911 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021891 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.021528 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.021528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5626 % Double Excitation Contribution (+/-): 0.4830 % / 0.9544 % ||T1||/||T2|| : 8.2807 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 | | 0.778428 | | 2 2 | 1 1 | 82 | | -0.406750 | | 3 3 | 1 1 | 97 | | -0.406750 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 97 47 | (+) 18731 | -0.030149 | | 7 1 5 3 | 1 2 2 1 | 97 55 | (+) 25067 | -0.030149 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.037636 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.037636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023978 ******************************************************************************* -------------------------- 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 0.4995995408 13.5947950553 2 0.6144742880 16.7206959393 3 0.6329600755 17.2237198053 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.971020145705552 @@ 2 2 -108.856145398435558 @@ 2 3 -108.837659610936271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4408 % Double Excitation Contribution : 8.5592 % ||T1||/||T2|| : 3.2685 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 | | 0.935292 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.064804 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.161668 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.129488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6775 % Double Excitation Contribution : 3.3225 % ||T1||/||T2|| : 5.3943 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 | | 0.950598 | | 2 1 | 1 3 | 31 | | 0.212712 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.068261 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4815 % Double Excitation Contribution : 5.5185 % ||T1||/||T2|| : 4.1377 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 | | 0.226016 | | 2 1 | 1 3 | 31 | | -0.937827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.055620 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.097618 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194403 Printed all double excitations greater than 0.046983 ******************************************************************************* -------------------------- 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 0.4096888427 11.1482005061 2 0.5938001769 16.1581247572 3 0.6311038701 17.1732098850 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.060930843752530 @@ 2 2 -108.876819509600608 @@ 2 3 -108.839515816412018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.4622 % / 1.3294 % ||T1||/||T2|| : 7.4039 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 | | 0.963365 | | 6 5 | 2 2 | 98 | | 0.208030 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042734 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.042533 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.057507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8983 % Double Excitation Contribution (+/-): 0.3664 % / 0.7353 % ||T1||/||T2|| : 9.4746 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 | | 0.896309 | | 2 1 | 1 3 | 31 | | 0.386612 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022785 | | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.024960 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.021756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0955 % Double Excitation Contribution (+/-): 0.5645 % / 1.3400 % ||T1||/||T2|| : 7.1769 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 | | 0.383486 | | 2 1 | 1 3 | 31 | | -0.904344 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.030877 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.034914 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045330 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.046344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027601 ******************************************************************************* -------------------------- 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 0.4995995408 13.5947950553 2 0.6144742880 16.7206959393 3 0.6329600755 17.2237198053 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.971020145705566 @@ 3 2 -108.856145398435572 @@ 3 3 -108.837659610936271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4408 % Double Excitation Contribution : 8.5592 % ||T1||/||T2|| : 3.2685 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 | | 0.935292 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.129488 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.161668 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.064804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6775 % Double Excitation Contribution : 3.3225 % ||T1||/||T2|| : 5.3943 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 | | 0.950598 | | 3 1 | 1 3 | 31 | | 0.212712 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049721 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.068261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4815 % Double Excitation Contribution : 5.5185 % ||T1||/||T2|| : 4.1377 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 | | 0.226016 | | 3 1 | 1 3 | 31 | | -0.937827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.055620 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096518 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.097618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194403 Printed all double excitations greater than 0.046983 ******************************************************************************* -------------------------- 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 0.4096888427 11.1482005061 2 0.5938001769 16.1581247572 3 0.6311038701 17.1732098850 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.060930843752544 @@ 3 2 -108.876819509600622 @@ 3 3 -108.839515816412018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.4622 % / 1.3294 % ||T1||/||T2|| : 7.4039 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 | | 0.963365 | | 7 5 | 2 2 | 98 | | 0.208030 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.057507 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.042734 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.042533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8983 % Double Excitation Contribution (+/-): 0.3664 % / 0.7353 % ||T1||/||T2|| : 9.4746 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 | | 0.896309 | | 3 1 | 1 3 | 31 | | 0.386612 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022785 | | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.024960 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.021756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0955 % Double Excitation Contribution (+/-): 0.5645 % / 1.3400 % ||T1||/||T2|| : 7.1769 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 | | 0.383486 | | 3 1 | 1 3 | 31 | | -0.904344 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.030877 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.034914 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.046344 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.045330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027601 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6830942867 18.5879410861 2 0.6883325789 18.7304822700 3 0.9652646509 26.2661872811 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.787525399819913 @@ 4 2 -108.782287107538252 @@ 4 3 -108.505355035542792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4489 % Double Excitation Contribution : 3.5511 % ||T1||/||T2|| : 5.2116 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 | | 0.691037 | | 3 2 | 1 1 | 25 | | 0.691037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041489 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040127 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040127 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6916 % Double Excitation Contribution : 3.3084 % ||T1||/||T2|| : 5.4061 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 | | -0.691955 | | 3 2 | 1 1 | 25 | | 0.691955 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.037085 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.037085 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.037085 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.037085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196664 Printed all double excitations greater than 0.036378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5504 % Double Excitation Contribution : 5.4496 % ||T1||/||T2|| : 4.1653 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 | | 0.971358 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.058074 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.094633 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.094633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194474 Printed all double excitations greater than 0.046689 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6765566507 18.4100429615 2 0.6887378051 18.7415090336 3 0.9606637061 26.1409892025 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.794063035802480 @@ 4 2 -108.781881881420176 @@ 4 3 -108.509955980411789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.2284 % / 0.7442 % ||T1||/||T2|| : 10.0900 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 | | 0.699463 | | 3 2 | 1 1 | 25 | | 0.699463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | -0.003950 | | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004025 | | 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | 0.003950 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004025 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006148 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004881 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006762 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004069 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004684 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010549 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004458 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008244 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004881 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006762 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.004069 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006148 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004714 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008279 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009453 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008279 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004714 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006230 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010465 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004684 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010549 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008244 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004458 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006230 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010465 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.007847 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.011640 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009251 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010045 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007018 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008186 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008142 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011205 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007377 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004518 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.004077 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016910 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004606 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007889 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004802 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004484 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005008 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006510 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004225 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016220 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010230 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008431 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016220 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008431 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008142 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011205 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.007377 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004518 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.004077 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.004802 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004484 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005008 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006510 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004225 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016910 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004606 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007889 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007847 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.011640 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009251 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010045 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007018 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008186 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010230 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005875 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008875 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004713 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005875 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008875 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004713 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009900 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010135 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005852 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.014129 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004714 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005069 | | 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.003995 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017093 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005298 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004247 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004657 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.007945 | | 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.003992 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.005504 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.005388 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005649 | | 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | 0.003995 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.014129 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004714 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004247 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.009900 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005852 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.005504 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.005388 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.007945 | | 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.003992 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.010135 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.017093 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005298 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005649 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004657 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | -0.005069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.003945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9135 % Double Excitation Contribution (+/-): 0.2384 % / 0.8481 % ||T1||/||T2|| : 9.5415 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 | | -0.699907 | | 3 2 | 1 1 | 25 | | 0.699907 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006497 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006233 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006233 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004781 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010699 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004498 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008438 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006233 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006233 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004764 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009659 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | 0.005703 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.004764 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | 0.005703 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.004764 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.004897 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006632 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.004897 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004764 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006289 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010595 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004781 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010699 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.008438 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004498 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006289 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010595 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008000 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.011828 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009328 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010160 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007079 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008264 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008240 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011342 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007446 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004557 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019460 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004655 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008084 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004857 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004535 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005067 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006572 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004258 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018072 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011462 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008157 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.018072 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.008157 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.008240 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.011342 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007446 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004557 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004857 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004535 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005067 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006572 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004258 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.019460 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004655 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.008084 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008000 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.011828 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009328 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010160 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007079 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008264 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011462 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.005918 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.009005 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004759 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005918 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.009005 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004759 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.012033 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.011358 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.008893 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.014256 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004734 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005798 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019134 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005906 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004306 | | 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004633 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.008038 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.005533 | | 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.005427 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006450 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.014256 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.004734 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | -0.004306 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.012033 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008893 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.005533 | | 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.005427 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.008038 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.011358 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019134 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.005906 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006450 | | 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004633 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.004169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2526 % Double Excitation Contribution (+/-): 0.5411 % / 1.2063 % ||T1||/||T2|| : 7.4984 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 | | 0.988402 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.036045 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.036045 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.047428 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.047428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026438 ******************************************************************************* -------------------------- 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 0.3616116393 9.8399532527 2 0.5377821198 14.6337958825 3 0.5841218087 15.8947629625 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.109008047152273 @@ 5 2 -108.932837566709253 @@ 5 3 -108.886497877763958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution : 2.3763 % ||T1||/||T2|| : 6.4095 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 | | -0.684558 | | 7 3 | 1 1 | 101 | | 0.684558 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.032019 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.030953 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.032019 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.030953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0199 % Double Excitation Contribution : 2.9801 % ||T1||/||T2|| : 5.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.257442 | | 6 2 | 1 1 | 85 | | 0.643666 | | 7 3 | 1 1 | 101 | | 0.643666 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | 0.010057 | | 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | 0.010335 | | 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | -0.011005 | | 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | -0.011005 | | 1 1 5 1 | 22 4 1 3 | 138 58 | 9828 | -0.007398 | | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.032052 | | 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014326 | | 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | -0.025597 | | 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.011233 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.013672 | | 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | -0.020779 | | 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | 0.019566 | | 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | -0.013293 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.009953 | | 5 2 1 2 | 28 4 2 1 | 56 85 | 14336 | -0.007353 | | 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | 0.007645 | | 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | 0.008975 | | 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.009798 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.020767 | | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.011465 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.007629 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.021393 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.008678 | | 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | -0.009158 | | 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.024647 | | 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | -0.015912 | | 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.009722 | | 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | -0.008123 | | 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | 0.007664 | | 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | -0.009102 | | 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | 0.008975 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.013672 | | 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | -0.020779 | | 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.009798 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.009953 | | 5 3 1 3 | 8 5 1 1 | 8 101 | 17008 | -0.007353 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.020767 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.011465 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.021393 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.008678 | | 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | -0.009158 | | 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | 0.007645 | | 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | -0.025597 | | 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.011233 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.007629 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.032052 | | 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.014326 | | 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | 0.019566 | | 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | -0.013293 | | 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | 0.024647 | | 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.015912 | | 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | 0.009722 | | 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.008123 | | 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | 0.007664 | | 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | -0.009102 | | 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | -0.013248 | | 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | 0.007616 | | 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | 0.009443 | | 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | 0.008058 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.018497 | | 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | -0.013248 | | 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | 0.007616 | | 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | 0.009443 | | 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008722 | | 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008589 | | 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008589 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.029396 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.033110 | | 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.010075 | | 2 2 5 1 | 14 1 1 2 | 98 16 | 30198 | -0.006983 | | 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | 0.008437 | | 5 1 2 2 | 16 3 1 1 | 64 48 | 33812 | -0.007062 | | 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | 0.007687 | | 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.012091 | | 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | 0.007687 | | 2 1 5 2 | 1 6 1 1 | 85 51 | 34175 | -0.007023 | | 6 4 1 3 | 10 4 1 1 | 10 76 | 36950 | -0.007023 | | 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.012091 | | 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.010170 | | 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | 0.007801 | | 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008722 | | 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008589 | | 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008589 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.029396 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.033110 | | 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | 0.010075 | | 3 3 5 1 | 14 1 1 2 | 98 16 | 42966 | -0.006983 | | 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | 0.008437 | | 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.012091 | | 5 4 3 2 | 18 3 1 1 | 74 48 | 46590 | 0.007023 | | 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | 0.007687 | | 7 1 1 3 | 10 6 3 1 | 42 59 | 47812 | 0.007023 | | 8 1 2 3 | 8 3 1 1 | 56 56 | 47484 | -0.007062 | | 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | -0.007687 | | 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.012091 | | 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.010170 | | 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.007801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.006905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0283 % Double Excitation Contribution : 5.9717 % ||T1||/||T2|| : 3.9681 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 | | 0.959040 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056827 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.049071 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.103000 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.103000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048874 ******************************************************************************* -------------------------- 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 0.2614834657 7.1153270492 2 0.3025632263 8.2331641982 3 0.5671280925 15.4323404209 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.209136220804865 @@ 5 2 -109.168056460200575 @@ 5 3 -108.903491593999931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4761 % Double Excitation Contribution (+/-): 0.1687 % / 0.3551 % ||T1||/||T2|| : 13.7799 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 | | 0.678798 | | 7 3 | 1 1 | 101 | | 0.678798 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003057 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003170 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003967 | | 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.003019 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003465 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.003967 | | 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003019 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003465 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003057 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003170 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.004100 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007232 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009065 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.004374 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006599 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.002910 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003617 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003037 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011005 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004312 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003037 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.002910 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003617 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004312 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003736 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003133 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003411 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009065 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009395 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.004374 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004914 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006599 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005610 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011005 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.004100 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007232 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006735 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005634 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003342 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003191 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002997 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003191 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002997 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003699 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007812 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003910 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004060 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007812 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003910 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004060 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004949 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003173 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004061 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002931 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003087 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003582 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004949 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003173 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004604 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005030 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003532 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004215 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007628 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007717 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005651 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006408 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.002967 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003806 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003387 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007717 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005651 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003163 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003699 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007812 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003910 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004060 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007812 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003910 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004060 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004061 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.002931 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003087 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003582 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004949 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003173 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004949 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003173 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007717 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005651 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005030 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003532 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006408 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.002967 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003806 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003387 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004604 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004215 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007628 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007717 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005651 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003163 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003037 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003037 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003411 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009395 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004914 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005610 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006735 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005634 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003736 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003342 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.002895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4442 % Double Excitation Contribution (+/-): 0.1346 % / 0.4212 % ||T1||/||T2|| : 13.3765 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 | | 0.683532 | | 7 3 | 1 1 | 101 | | -0.683532 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003090 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004258 | | 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.002983 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003434 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004258 | | 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.002983 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003434 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003090 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.004265 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007367 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003443 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011237 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005381 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006538 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003734 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008031 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006515 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003445 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004361 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003885 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003340 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003859 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003117 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011323 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004006 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003013 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003117 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003734 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003445 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004006 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004361 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003340 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003859 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008304 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003443 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.005656 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011237 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006848 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005381 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006538 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011323 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.004265 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007367 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008031 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003219 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006515 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003013 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003885 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003757 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007780 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004002 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004053 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003741 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004226 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003003 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002983 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003156 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003609 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004644 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003105 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005260 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005232 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003551 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004427 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004393 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008299 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002997 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003071 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007407 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005529 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003147 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003146 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003757 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003741 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007780 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004002 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004053 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004226 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003003 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.002983 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003156 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003609 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004644 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003105 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003147 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005232 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003551 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004427 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003071 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005260 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004393 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008299 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.002997 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007407 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005529 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003146 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004205 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003801 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004023 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003871 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003917 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003054 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004205 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003801 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008304 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005656 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006848 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004023 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003219 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003871 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003917 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.002982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1031 % Double Excitation Contribution (+/-): 0.6530 % / 1.2439 % ||T1||/||T2|| : 7.1916 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 | | 0.968061 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.049702 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.049702 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.036034 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.036034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027545 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172343483 8.6323857352 2 0.6537321562 17.7889568719 3 0.7589762379 20.6527940152 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.153385338222506 @@ 6 2 -108.816887530318553 @@ 6 3 -108.711643448606509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9768 % Double Excitation Contribution : 5.0232 % ||T1||/||T2|| : 4.3483 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 | | 0.953246 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.053837 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.092483 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.114263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3750 % Double Excitation Contribution : 3.6250 % ||T1||/||T2|| : 5.1562 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 | | 0.970594 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.039077 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044982 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058939 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052580 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051938 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8556 % Double Excitation Contribution : 7.1444 % ||T1||/||T2|| : 3.6051 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 | | 0.925375 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.065593 | | 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.101401 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.074201 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.099861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053458 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2738175333 7.4509541027 2 0.6410822489 17.4447353850 3 0.7509848214 20.4353365113 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.196802153162352 @@ 6 2 -108.829537437585344 @@ 6 3 -108.719634865071654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7152 % Double Excitation Contribution (+/-): 0.3848 % / 0.9000 % ||T1||/||T2|| : 8.7655 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 | | 0.968716 | | 6 1 | 2 3 | 34 | | 0.207375 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044939 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033814 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.033678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8654 % Double Excitation Contribution (+/-): 0.3373 % / 0.7973 % ||T1||/||T2|| : 9.3346 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 | | 0.965482 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028623 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025452 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022592 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4385 % Double Excitation Contribution (+/-): 0.4508 % / 1.1106 % ||T1||/||T2|| : 7.9399 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 | | -0.486559 | | 6 1 | 2 3 | 34 | | 0.828470 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | 0.032967 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.028723 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.031963 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.027001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024992 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172343483 8.6323857352 2 0.6537321562 17.7889568719 3 0.7589762379 20.6527940152 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.153385338222520 @@ 7 2 -108.816887530318567 @@ 7 3 -108.711643448606566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9768 % Double Excitation Contribution : 5.0232 % ||T1||/||T2|| : 4.3483 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 | | 0.953246 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.053837 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.114263 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.092483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3750 % Double Excitation Contribution : 3.6250 % ||T1||/||T2|| : 5.1562 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 | | 0.970594 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044982 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.039077 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051938 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046527 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052580 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8556 % Double Excitation Contribution : 7.1444 % ||T1||/||T2|| : 3.6051 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 | | 0.925375 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.074201 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.099861 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.065593 | | 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.101401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053458 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2738175333 7.4509541027 2 0.6410822489 17.4447353850 3 0.7509848214 20.4353365113 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.196802153162352 @@ 7 2 -108.829537437585358 @@ 7 3 -108.719634865071697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7152 % Double Excitation Contribution (+/-): 0.3848 % / 0.9000 % ||T1||/||T2|| : 8.7655 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 | | 0.968716 | | 7 1 | 2 3 | 34 | | 0.207375 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033814 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.033678 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8654 % Double Excitation Contribution (+/-): 0.3373 % / 0.7973 % ||T1||/||T2|| : 9.3346 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 | | 0.965482 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022592 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024086 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025452 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4385 % Double Excitation Contribution (+/-): 0.4508 % / 1.1106 % ||T1||/||T2|| : 7.9399 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 | | -0.486559 | | 7 1 | 2 3 | 34 | | 0.828470 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.028723 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.031963 | | 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | 0.032967 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.027001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024992 ******************************************************************************* -------------------------- 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 0.3400136832 9.2522429702 2 0.3616116441 9.8399533817 3 0.8224026640 22.3787148663 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.130606003285948 @@ 8 2 -109.109008042412398 @@ 8 3 -108.648217022452130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution : 2.0129 % ||T1||/||T2|| : 6.9771 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 | | -0.682869 | | 7 2 | 1 1 | 25 | | 0.682869 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.005707 | | 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006119 | | 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.005706 | | 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006119 | | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008759 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008759 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009220 | | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.005772 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007972 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008144 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006936 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008006 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007720 | | 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.005952 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006841 | | 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.005952 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006840 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.016051 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.015287 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012680 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008135 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008844 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011834 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019887 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013176 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008135 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010167 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007992 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006154 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007720 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011834 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019887 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013176 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008135 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010167 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.016051 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.015287 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012680 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008135 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008844 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007992 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006154 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008144 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006936 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008006 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009220 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.005772 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007972 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007715 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016540 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008179 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.008374 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016540 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008179 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.008374 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008833 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006365 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005820 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006098 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006449 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007491 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.010413 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006457 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.010413 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006457 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008858 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008858 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016137 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016137 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011464 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011464 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006504 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007715 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016540 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008179 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.008374 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016540 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008179 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.008374 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.010413 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006457 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008833 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006365 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005820 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006098 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006449 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007491 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.010413 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006457 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016137 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008858 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008858 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011464 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016137 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011464 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006504 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007720 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006252 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008135 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009495 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006766 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010571 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.006038 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006733 | | 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.005698 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.007688 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007992 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006154 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008441 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.005855 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005867 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009212 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010853 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008135 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.006025 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006121 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007352 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007720 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009212 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010853 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008135 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.006025 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.006038 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.007688 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007992 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006252 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008135 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006154 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008441 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.005855 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006121 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010571 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006733 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007352 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009495 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006766 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005867 | | 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.005698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.005675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution : 2.3763 % ||T1||/||T2|| : 6.4096 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 | | 0.684558 | | 7 2 | 1 1 | 25 | | 0.684558 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032018 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.030952 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032018 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.030953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8854 % Double Excitation Contribution : 4.1146 % ||T1||/||T2|| : 4.8274 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 | | 0.676080 | | 7 2 | 2 1 | 26 | | 0.676182 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.046512 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.046516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040569 ******************************************************************************* -------------------------- 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 0.3025627943 8.2331524436 2 0.3388765877 9.2213010276 3 0.8155208186 22.1914503251 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.168056892174917 @@ 8 2 -109.131743098788164 @@ 8 3 -108.655098867924252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4442 % Double Excitation Contribution (+/-): 0.1346 % / 0.4212 % ||T1||/||T2|| : 13.3764 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 | | 0.683538 | | 7 2 | 1 1 | 25 | | 0.683527 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003090 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003090 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004258 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004258 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003317 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003267 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004448 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003154 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004074 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003118 | | 1 3 5 2 | 2 1 2 1 | 145 25 | (-) 4225 | -0.002983 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003434 | | 1 3 5 2 | 17 1 2 1 | 160 25 | (-) 4240 | -0.002983 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003434 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006680 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007097 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005908 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003904 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008080 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008405 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006840 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004780 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003118 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008301 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008076 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005656 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008404 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006849 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006840 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004780 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006683 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007098 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005909 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003904 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004448 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003219 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003153 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004073 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003317 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003267 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003757 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007780 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004002 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004053 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003742 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004226 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003004 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.002984 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003156 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003609 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004644 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003105 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005260 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005232 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003551 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004427 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003148 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004393 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008300 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.002997 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003871 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003071 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007406 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005529 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003146 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003757 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003741 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007780 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004002 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004053 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004644 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003105 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004226 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003004 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.002984 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003156 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003609 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007406 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005232 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003551 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004427 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003071 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003148 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005529 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.005260 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004394 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008301 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.002997 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003871 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003146 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004206 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003801 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003016 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004024 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003306 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004986 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003237 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003734 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003917 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003055 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004004 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005660 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003955 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003444 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004206 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003801 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005656 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003956 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003734 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003917 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008301 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005657 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003017 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006849 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004024 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003055 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004005 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004988 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003219 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003237 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003444 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.002982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2661 % Double Excitation Contribution (+/-): 0.1660 % / 0.5679 % ||T1||/||T2|| : 11.6302 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 | | -0.687195 | | 7 2 | 1 1 | 25 | | 0.687219 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004406 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004406 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005798 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004824 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004436 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003884 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003445 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003445 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004561 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.008639 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005714 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004234 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009479 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009052 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007311 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005341 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004095 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004020 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004436 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003883 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008463 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009476 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006858 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.009051 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007423 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007311 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005341 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004564 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008640 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005713 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004234 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004096 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004020 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005798 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003710 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004825 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003881 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003939 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003939 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015650 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.003836 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.003779 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008884 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.015439 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005232 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004632 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.003768 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005363 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005315 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003512 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005781 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004402 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008516 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004095 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005781 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003881 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003939 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003939 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015650 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.003837 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003778 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.015440 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005232 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004633 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003768 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005315 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003512 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005781 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005781 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005365 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004402 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008516 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004095 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004436 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003884 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004507 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003613 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006470 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004195 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003864 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004020 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004244 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003542 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006020 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004095 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003694 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004436 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003883 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006019 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004095 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003864 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004020 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008464 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006858 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004507 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007423 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004242 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006468 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003710 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004195 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003694 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003611 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.003427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.3018 % / 0.9326 % ||T1||/||T2|| : 8.9447 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 | | 0.679462 | | 7 2 | 2 1 | 26 | | 0.679385 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.005826 | | 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.005826 | | 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004492 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006174 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006444 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.016178 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005106 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.019667 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006311 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.019666 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006312 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.016178 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005106 | | 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004491 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018846 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006442 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009357 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006175 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006471 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.006046 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009366 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008867 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004984 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006922 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004985 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.011065 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.006009 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007457 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009080 | | 6 4 1 2 | 13 5 3 1 | 45 50 | (+) 17531 | -0.005149 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005970 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | 0.005248 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.005574 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.006044 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006469 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009367 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008865 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006922 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.011065 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.006010 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.006100 | | 7 1 1 2 | 13 13 2 1 | 29 58 | (+) 31195 | -0.005149 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006610 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007459 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009081 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005972 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | 0.005248 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.005574 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016633 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007314 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.017127 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005582 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006688 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015464 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.005699 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011995 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007368 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010622 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.005888 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.007740 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005569 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006521 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011317 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006478 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.009010 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009699 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008802 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010837 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014826 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006221 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007363 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.007841 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010915 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | 0.007939 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.014825 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006220 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005698 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011993 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007369 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010623 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005572 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.005888 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.007740 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011320 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006478 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016632 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007313 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.009013 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009702 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008803 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010839 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007364 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.007842 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018852 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015469 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009358 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006522 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010917 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | 0.007939 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.017132 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005582 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.004444 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 : -109.4706196864854775 Iter. 1: Coupled cluster CCSD energy : -109.4329526005236204 Iter. 2: Coupled cluster CCSD energy : -109.4464901586501639 Iter. 3: Coupled cluster CCSD energy : -109.4491085581588266 Iter. 4: Coupled cluster CCSD energy : -109.4500453596021146 Iter. 5: Coupled cluster CCSD energy : -109.4501882816200720 Iter. 6: Coupled cluster CCSD energy : -109.4502194975460299 Iter. 7: Coupled cluster CCSD energy : -109.4502258384997901 Iter. 8: Coupled cluster CCSD energy : -109.4502265981768403 Iter. 9: Coupled cluster CCSD energy : -109.4502265252572357 Iter. 10: Coupled cluster CCSD energy : -109.4502265988319465 Iter. 11: Coupled cluster CCSD energy : -109.4502265857545353 Iter. 12: Coupled cluster CCSD energy : -109.4502265960138203 Iter. 13: Coupled cluster CCSD energy : -109.4502265953826168 CCSD energy converged to within 0.10D-07 is -109.450226595383 Final 2-norm of the CC vector function: 2.48849007D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9670813572 Total RSTAR energy: -109.4706196865 Total CCSD energy: -109.4502265954 +--------------------------------------------+ ! 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 0.5821642887 15.8414961319 2 0.6605141775 17.9735050593 3 0.6628176615 18.0361860483 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.868062306726472 @@ 1 2 -108.789712417912583 @@ 1 3 -108.787408933881466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5546 % Double Excitation Contribution : 6.4454 % ||T1||/||T2|| : 3.8099 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 | | 0.948693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052429 | | 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.053365 | | 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.053365 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.092365 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.092365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193447 Printed all double excitations greater than 0.050775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2310 % Double Excitation Contribution : 40.7690 % ||T1||/||T2|| : 1.2053 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 | | 0.462998 | | 2 2 | 1 1 | 82 | | -0.385438 | | 3 3 | 1 1 | 97 | | -0.385438 | | 5 5 | 1 2 | 140 | | 0.264756 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.222469 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.133751 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.222469 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.133751 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.428706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.153923 Printed all double excitations greater than 0.127701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7571 % Double Excitation Contribution : 6.2429 % ||T1||/||T2|| : 3.8753 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 | | -0.680483 | | 3 3 | 1 1 | 97 | | 0.680483 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.083649 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.086493 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.083649 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.086493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049972 -------------------------- 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 0.5462297971 14.8636688770 2 0.6486908052 17.6517747351 3 0.6680311958 18.1780535336 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.903996798240669 @@ 1 2 -108.801535790134537 @@ 1 3 -108.782195399565055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4272 % Double Excitation Contribution (+/-): 0.3671 % / 1.2057 % ||T1||/||T2|| : 7.9109 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 | | 0.959453 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044612 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7948 % Double Excitation Contribution (+/-): 0.4534 % / 0.7518 % ||T1||/||T2|| : 9.0539 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 | | 0.665579 | | 3 3 | 1 1 | 97 | | 0.665579 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026611 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.030291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3676 % Double Excitation Contribution (+/-): 0.2663 % / 1.3661 % ||T1||/||T2|| : 7.7627 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 | | 0.863534 | | 5 5 | 1 2 | 140 | | 0.416390 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036076 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036076 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.026460 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.026460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025553 ******************************************************************************* -------------------------- 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 0.4855654709 13.2129085866 2 0.6026077419 16.3977907922 3 0.6397577008 17.4086925975 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.964661124525705 @@ 2 2 -108.847618853501388 @@ 2 3 -108.810468894591736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6786 % Double Excitation Contribution : 16.3214 % ||T1||/||T2|| : 2.2643 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 | | 0.892607 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.273836 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141857 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.128273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.182952 Printed all double excitations greater than 0.080800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9594 % Double Excitation Contribution : 4.0406 % ||T1||/||T2|| : 4.8733 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 | | 0.966971 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064692 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045201 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5557 % Double Excitation Contribution : 6.4443 % ||T1||/||T2|| : 3.8102 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 | | -0.953678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063784 | | 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | 0.050912 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.059038 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.085306 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.087177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193448 Printed all double excitations greater than 0.050771 ******************************************************************************* -------------------------- 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 0.4037296113 10.9860415706 2 0.5834524382 15.8765484651 3 0.6304276635 17.1548093693 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.046496984059772 @@ 2 2 -108.866774157146708 @@ 2 3 -108.819798931837013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8191 % Double Excitation Contribution (+/-): 0.2393 % / 1.9416 % ||T1||/||T2|| : 6.6973 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 | | 0.959110 | | 6 5 | 2 2 | 98 | | 0.215050 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041421 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030829 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.076762 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.040579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.2566 % / 0.8342 % ||T1||/||T2|| : 9.5225 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 | | 0.949000 | | 2 1 | 1 3 | 31 | | 0.219039 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022342 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3753 % Double Excitation Contribution (+/-): 0.4340 % / 3.1907 % ||T1||/||T2|| : 5.1564 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 | | 0.197185 | | 2 1 | 1 3 | 31 | | -0.952245 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.092302 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.040903 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.043847 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.064259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038077 ******************************************************************************* -------------------------- 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 0.4855654709 13.2129085866 2 0.6026077419 16.3977907922 3 0.6397577008 17.4086925975 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.964661124525705 @@ 3 2 -108.847618853501388 @@ 3 3 -108.810468894591679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6786 % Double Excitation Contribution : 16.3214 % ||T1||/||T2|| : 2.2643 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 | | 0.892607 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141857 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.273836 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.128273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.182952 Printed all double excitations greater than 0.080800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9594 % Double Excitation Contribution : 4.0406 % ||T1||/||T2|| : 4.8733 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 | | 0.966971 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045201 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064692 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5557 % Double Excitation Contribution : 6.4443 % ||T1||/||T2|| : 3.8102 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 | | -0.953678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063784 | | 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | 0.050912 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.059038 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.087177 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.085306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193448 Printed all double excitations greater than 0.050771 ******************************************************************************* -------------------------- 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 0.4037296113 10.9860415706 2 0.5834524382 15.8765484651 3 0.6304276635 17.1548093693 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.046496984059772 @@ 3 2 -108.866774157146708 @@ 3 3 -108.819798931836971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8191 % Double Excitation Contribution (+/-): 0.2393 % / 1.9416 % ||T1||/||T2|| : 6.6973 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 | | 0.959110 | | 7 5 | 2 2 | 98 | | 0.215050 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.076762 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041421 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030829 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.040579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.2566 % / 0.8342 % ||T1||/||T2|| : 9.5225 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 | | 0.949000 | | 3 1 | 1 3 | 31 | | 0.219039 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022342 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3753 % Double Excitation Contribution (+/-): 0.4340 % / 3.1907 % ||T1||/||T2|| : 5.1564 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 | | 0.197185 | | 3 1 | 1 3 | 31 | | -0.952245 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.092302 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.043847 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.040903 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.064259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038077 ******************************************************************************* -------------------------- 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 0.6628175949 18.0361842360 2 0.6707757333 18.2527361981 3 0.7735169345 21.0484664982 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.787409000479087 @@ 4 2 -108.779450862061026 @@ 4 3 -108.676709660861448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0316 % Double Excitation Contribution : 7.9684 % ||T1||/||T2|| : 3.3985 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 | | 0.674192 | | 3 2 | 1 1 | 25 | | 0.674192 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.094782 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.057465 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.070981 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.094782 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.070981 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.057465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1776 % Double Excitation Contribution : 5.8224 % ||T1||/||T2|| : 4.0218 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 | | -0.682415 | | 3 2 | 1 1 | 25 | | 0.682415 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.059777 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.059777 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.059777 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.059777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194090 Printed all double excitations greater than 0.048259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1065 % Double Excitation Contribution : 97.8935 % ||T1||/||T2|| : 0.1467 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 | | -0.136223 | | 8 5 | 1 2 | 63 | | 0.030372 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.335383 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.880126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.029028 Printed all double excitations greater than 0.197882 ******************************************************************************* -------------------------- 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 0.6575296956 17.8922931760 2 0.6686458245 18.1947784304 3 0.6778270813 18.4446131380 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.792696899797306 @@ 4 2 -108.781580770901186 @@ 4 3 -108.772399514052907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5479 % Double Excitation Contribution (+/-): 0.2123 % / 5.2398 % ||T1||/||T2|| : 4.1643 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 | | 0.682938 | | 3 2 | 1 1 | 25 | | 0.682938 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.117613 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.067228 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.117613 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.067228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3461 % Double Excitation Contribution (+/-): 0.2417 % / 2.4122 % ||T1||/||T2|| : 6.0564 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 | | -0.693645 | | 3 2 | 1 1 | 25 | | 0.693645 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.074142 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.035115 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.074142 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.035115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197328 Printed all double excitations greater than 0.032582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.1573 % Double Excitation Contribution (+/-): 0.1402 % / 61.7026 % ||T1||/||T2|| : 0.7855 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 | | 0.434268 | | 3 2 | 1 1 | 25 | | 0.434268 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.360675 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.373352 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.360675 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.373352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.123543 Printed all double excitations greater than 0.157280 ******************************************************************************* -------------------------- 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 0.3414586300 9.2915619740 2 0.5367304243 14.6051777938 3 0.5969014178 16.2425138151 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.108767965337321 @@ 5 2 -108.913496171046660 @@ 5 3 -108.853325177586825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3281 % Double Excitation Contribution : 3.6719 % ||T1||/||T2|| : 5.1219 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 | | -0.678979 | | 7 3 | 1 1 | 101 | | 0.678979 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054253 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.041921 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054253 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.041921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2734 % Double Excitation Contribution : 3.7266 % ||T1||/||T2|| : 5.0827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.269294 | | 6 2 | 1 1 | 85 | | 0.634086 | | 7 3 | 1 1 | 101 | | 0.634086 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.043509 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043539 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.043509 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.043539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2155 % Double Excitation Contribution : 5.7845 % ||T1||/||T2|| : 4.0358 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 | | 0.951415 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065909 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.048766 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.085646 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.085646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048102 ******************************************************************************* -------------------------- 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 0.2360585142 6.4234789271 2 0.2828265340 7.6961014814 3 0.5751543604 15.6507462816 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.214168081139135 @@ 5 2 -109.167400061383518 @@ 5 3 -108.875072234957770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4114 % Double Excitation Contribution (+/-): 0.1597 % / 0.4289 % ||T1||/||T2|| : 12.9954 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 | | 0.677888 | | 7 3 | 1 1 | 101 | | 0.677888 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003193 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003378 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004066 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003503 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004066 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003503 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003193 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003378 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004845 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006241 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004169 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003411 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004144 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003276 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008949 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004968 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003140 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003276 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003411 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004144 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004968 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003140 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003680 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003310 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006241 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009469 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004919 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004169 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005391 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008949 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004845 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006273 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005338 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003207 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003099 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003168 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003099 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003168 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004174 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009166 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003124 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004455 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004603 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009166 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004455 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004603 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006882 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004059 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004712 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003604 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004024 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003453 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004073 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003479 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003894 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006882 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003435 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004059 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007875 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003587 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004850 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003380 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003193 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010463 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003824 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009609 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006594 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006331 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003710 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003085 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009609 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006594 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004001 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004174 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009166 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004455 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004603 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009166 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003124 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004455 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004603 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004712 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003604 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004024 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003453 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004073 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006882 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004059 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003479 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003894 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006882 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003435 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004059 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009609 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006594 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.004850 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003380 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006331 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003710 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003085 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007875 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003587 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003193 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010463 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003824 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009609 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006594 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004001 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003276 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003276 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003310 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009469 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004919 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005391 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006273 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005338 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003680 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3561 % Double Excitation Contribution (+/-): 0.1016 % / 0.5424 % ||T1||/||T2|| : 12.4216 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 | | 0.682566 | | 7 3 | 1 1 | 101 | | -0.682566 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003340 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004175 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003480 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004175 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003480 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003340 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004544 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.006141 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012636 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007047 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007175 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004194 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008813 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003419 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006964 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003902 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004847 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003859 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008792 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004773 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004194 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003902 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004773 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004847 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003859 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003877 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006141 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003594 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012636 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003958 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007047 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007175 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.008792 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004544 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008813 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003419 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006964 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004286 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009378 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004732 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004636 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004071 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003219 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004565 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003772 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004170 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003583 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004010 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003940 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003872 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006748 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003476 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004025 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008279 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003658 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004849 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003273 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005282 | | 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003307 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003594 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010837 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003859 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009485 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006533 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003278 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003986 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004286 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004071 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003219 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009378 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004732 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004636 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004565 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003772 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004170 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003583 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004010 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003940 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003872 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006748 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003476 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004025 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003278 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004849 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003273 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005282 | | 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003307 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008279 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003658 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003594 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010837 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003859 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009485 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006533 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003986 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004331 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005030 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003326 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003950 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005086 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005628 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003963 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005711 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004122 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004331 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005030 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003326 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003950 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003877 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005086 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003594 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003958 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005628 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003963 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005711 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3491 % Double Excitation Contribution (+/-): 0.3287 % / 1.3222 % ||T1||/||T2|| : 7.7183 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 | | 0.952777 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.041459 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.041459 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.025784 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.025784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025698 ******************************************************************************* -------------------------- 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 0.3155130881 8.5855478644 2 0.6420416131 17.4708410120 3 0.7622352324 20.7414757671 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.134713507252670 @@ 6 2 -108.808184982314373 @@ 6 3 -108.687991362987589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2142 % Double Excitation Contribution : 5.7858 % ||T1||/||T2|| : 4.0353 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 | | 0.948301 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.049674 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084658 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.135689 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194128 Printed all double excitations greater than 0.048107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4505 % Double Excitation Contribution : 4.5495 % ||T1||/||T2|| : 4.5804 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 | | 0.964245 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053661 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043337 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049191 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.043801 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3736 % Double Excitation Contribution : 6.6264 % ||T1||/||T2|| : 3.7538 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 | | -0.529954 | | 6 1 | 2 3 | 34 | | 0.782274 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.055511 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.091176 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.064608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.193260 Printed all double excitations greater than 0.051483 ******************************************************************************* -------------------------- 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 0.2683902184 7.3032693511 2 0.6293836055 17.1263991056 3 0.7456556036 20.2903211187 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.181836376982034 @@ 6 2 -108.820842989849623 @@ 6 3 -108.704570991751424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7159 % Double Excitation Contribution (+/-): 0.2430 % / 1.0411 % ||T1||/||T2|| : 8.7679 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 | | 0.966556 | | 6 1 | 2 3 | 34 | | 0.215286 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048760 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030333 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7123 % Double Excitation Contribution (+/-): 0.2571 % / 1.0305 % ||T1||/||T2|| : 8.7556 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 | | 0.964511 | | 5 2 | 3 1 | 51 | | 0.200455 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.023241 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4788 % Double Excitation Contribution (+/-): 0.2378 % / 2.2834 % ||T1||/||T2|| : 6.2180 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 | | -0.637365 | | 6 1 | 2 3 | 34 | | 0.718377 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.041330 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.042788 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.065212 | | 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | -0.040602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031757 ******************************************************************************* -------------------------- 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 0.3155130881 8.5855478644 2 0.6420416131 17.4708410120 3 0.7622352324 20.7414757671 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.134713507252670 @@ 7 2 -108.808184982314359 @@ 7 3 -108.687991362987361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2142 % Double Excitation Contribution : 5.7858 % ||T1||/||T2|| : 4.0353 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 | | 0.948301 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.049674 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.135689 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084658 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194128 Printed all double excitations greater than 0.048107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4505 % Double Excitation Contribution : 4.5495 % ||T1||/||T2|| : 4.5804 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 | | 0.964245 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053661 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043337 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057716 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.043801 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3736 % Double Excitation Contribution : 6.6264 % ||T1||/||T2|| : 3.7538 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 | | -0.529954 | | 7 1 | 2 3 | 34 | | 0.782274 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.091176 | | 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.055511 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.064608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.193260 Printed all double excitations greater than 0.051483 ******************************************************************************* -------------------------- 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 0.2683902184 7.3032693511 2 0.6293836055 17.1263991056 3 0.7456556036 20.2903211187 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.181836376982034 @@ 7 2 -108.820842989849623 @@ 7 3 -108.704570991751240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7159 % Double Excitation Contribution (+/-): 0.2430 % / 1.0411 % ||T1||/||T2|| : 8.7679 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 | | 0.966556 | | 7 1 | 2 3 | 34 | | 0.215286 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030333 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026622 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7123 % Double Excitation Contribution (+/-): 0.2571 % / 1.0305 % ||T1||/||T2|| : 8.7556 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 | | 0.964511 | | 5 3 | 3 1 | 59 | | 0.200455 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023241 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4788 % Double Excitation Contribution (+/-): 0.2378 % / 2.2834 % ||T1||/||T2|| : 6.2180 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 | | -0.637365 | | 7 1 | 2 3 | 34 | | 0.718377 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.042788 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.041330 | | 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | -0.040602 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.065212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031757 ******************************************************************************* -------------------------- 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 0.3236854546 8.8079292695 2 0.3414588700 9.2915685024 3 0.8059288520 21.9304396378 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.126541140736620 @@ 8 2 -109.108767725420805 @@ 8 3 -108.644297743377265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3882 % Double Excitation Contribution : 2.6118 % ||T1||/||T2|| : 6.1064 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 | | -0.680120 | | 7 2 | 1 1 | 25 | | 0.680120 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008182 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008182 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011469 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008234 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008756 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006803 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008166 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010061 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006707 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006661 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006661 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008179 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.019541 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013647 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012535 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010981 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008044 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.012393 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020249 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013428 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010981 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010124 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011566 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008320 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010061 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006707 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008179 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.012393 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020249 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013428 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010981 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010124 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.019540 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013647 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012535 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010981 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008044 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011566 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008320 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008756 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006803 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008166 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011469 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008234 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008522 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018537 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009305 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009060 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.018537 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009305 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009060 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008602 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007684 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008524 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007375 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007794 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013775 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008093 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013775 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008093 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010618 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006613 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010618 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006613 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019600 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019600 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013281 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013281 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008570 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008522 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.018537 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009305 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009060 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018537 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009305 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009060 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013775 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008093 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008602 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007684 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008524 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007375 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007794 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013775 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008093 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019600 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010618 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006613 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010618 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006613 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013281 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019600 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013281 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008570 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010061 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006707 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.011114 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010981 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007513 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010808 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008724 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013521 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008179 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008792 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008504 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011566 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008320 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009560 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007178 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017715 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010981 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009594 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006498 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007861 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010061 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006707 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017715 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010981 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009594 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008179 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008504 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011566 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.011114 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010981 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007513 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008320 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009560 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006498 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013521 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008792 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007861 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010808 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008724 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.006464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3282 % Double Excitation Contribution : 3.6718 % ||T1||/||T2|| : 5.1220 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 | | 0.678976 | | 7 2 | 1 1 | 25 | | 0.678976 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054247 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.041925 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054247 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.041925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9798 % Double Excitation Contribution : 7.0202 % ||T1||/||T2|| : 3.6393 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 | | 0.663896 | | 7 2 | 2 1 | 26 | | 0.663983 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.064054 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.064060 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.071114 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.058999 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.058992 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.071107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052991 ******************************************************************************* -------------------------- 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 0.2828261773 7.6960917740 2 0.3171897987 8.6311734789 3 0.7998678280 21.7655107850 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.167400418124444 @@ 8 2 -109.133036796720290 @@ 8 3 -108.650358767379544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3561 % Double Excitation Contribution (+/-): 0.1016 % / 0.5424 % ||T1||/||T2|| : 12.4216 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 | | 0.682562 | | 7 2 | 1 1 | 25 | | 0.682563 | +-----------------------------------------------------------------------------+ | 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003341 | | 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003341 | | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004175 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004175 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005323 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004176 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003480 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003480 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005605 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006369 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004795 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003276 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009328 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007837 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006796 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004404 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.003879 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009328 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003594 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007837 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003957 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006796 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004404 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005605 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006369 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004795 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003276 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005323 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004176 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004285 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009379 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004732 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004636 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004070 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003218 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004564 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003772 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004171 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004010 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006746 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004024 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003944 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003868 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003476 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008278 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003658 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004848 | | 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003273 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005283 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003307 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003278 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003594 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010837 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003860 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003962 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009485 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006533 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003986 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004285 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004070 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003218 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009379 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004732 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004636 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006746 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004024 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004564 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003772 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004171 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004010 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003944 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003868 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003476 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009485 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004848 | | 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003273 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005283 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003307 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003278 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006533 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008278 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003658 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003594 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010837 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003860 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003962 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003986 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004331 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005031 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003326 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004831 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005628 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003419 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006295 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003950 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004121 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004193 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005712 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004122 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004775 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003487 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004548 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006237 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003251 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003903 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004331 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005031 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003326 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004548 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006237 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003251 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003950 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004193 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005712 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.003879 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003594 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004831 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003957 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005628 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003419 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004122 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004775 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006295 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004121 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003903 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9792 % Double Excitation Contribution (+/-): 0.1242 % / 0.8966 % ||T1||/||T2|| : 9.8470 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 | | -0.685234 | | 7 2 | 1 1 | 25 | | 0.685235 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027251 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.021101 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027251 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.021101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1144 % Double Excitation Contribution (+/-): 0.2302 % / 1.6553 % ||T1||/||T2|| : 7.2135 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 | | 0.675066 | | 7 2 | 2 1 | 26 | | 0.675029 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.028989 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.028987 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.027856 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.027858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027463 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 : -109.4502265953826168 Iter. 1: Coupled cluster CC3 energy : -109.4780608544196667 Iter. 2: Coupled cluster CC3 energy : -109.4748487423750731 Iter. 3: Coupled cluster CC3 energy : -109.4757446501655380 Iter. 4: Coupled cluster CC3 energy : -109.4758364963286681 Iter. 5: Coupled cluster CC3 energy : -109.4758556665896947 Iter. 6: Coupled cluster CC3 energy : -109.4758663133262360 Iter. 7: Coupled cluster CC3 energy : -109.4758704050826310 Iter. 8: Coupled cluster CC3 energy : -109.4758707508972577 Iter. 9: Coupled cluster CC3 energy : -109.4758709055283390 Iter. 10: Coupled cluster CC3 energy : -109.4758709333413833 Iter. 11: Coupled cluster CC3 energy : -109.4758709638774832 Iter. 12: Coupled cluster CC3 energy : -109.4758709658667044 CC3 energy converged to within 0.10D-07 is -109.475870965867 Final 2-norm of the CC vector function: 7.33533057D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9670813572 Total RSTAR energy: -109.4502265954 Total CC3 energy: -109.4758709659 +--------------------------------------------+ ! 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= 0.662818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5681529993 15.4602295527 2 0.5807903264 15.8041087183 3 0.6447284449 17.5439534243 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.907717966613347 @@ 1 2 -108.895080639422758 @@ 1 3 -108.831142521002633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7228 % Double Excitation Contribution : 45.2772 % ||T1||/||T2|| : 1.0994 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 | | 0.705483 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.222758 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.222758 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.459935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8992 Printed all single excitations greater than 0.147950 Printed all double excitations greater than 0.134577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5709 % Double Excitation Contribution : 43.4291 % ||T1||/||T2|| : 1.1413 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 | | 0.734859 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.214822 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.214822 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.468386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.150427 Printed all double excitations greater than 0.131802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.9561 % Double Excitation Contribution : 35.0439 % ||T1||/||T2|| : 1.3615 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 | | -0.564100 | | 3 3 | 1 1 | 97 | | 0.564100 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.148102 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.148102 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.312804 | | 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | 0.130097 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.312804 | | 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | -0.130097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.161191 Printed all double excitations greater than 0.118396 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= 0.644728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568443 15.468114 2 0.581044 15.811014 3 0.645071 17.553283 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= 0.645071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568438 15.467985 2 0.581040 15.810901 3 0.645067 17.553161 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.830804164721386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.1437 % Double Excitation Contribution : 43.8563 % ||T1||/||T2|| : 1.1314 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 | | 0.715592 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.218475 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.218475 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.450665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9004 Printed all single excitations greater than 0.149858 Printed all double excitations greater than 0.132448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0904 % Double Excitation Contribution : 44.9096 % ||T1||/||T2|| : 1.1076 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 | | 0.724533 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.219456 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.219456 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.477861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.148446 Printed all double excitations greater than 0.134029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.1888 % Double Excitation Contribution : 31.8112 % ||T1||/||T2|| : 1.4641 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 | | -0.578269 | | 3 3 | 1 1 | 97 | | 0.578269 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.148731 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.148731 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.290777 | | 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | 0.121263 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.290777 | | 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | -0.121263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.165153 Printed all double excitations greater than 0.112803 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= 0.581040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569382 15.493684 2 0.581978 15.836418 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= 0.581978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569371 15.493380 2 0.581965 15.836084 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.893905553386958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9273 % Double Excitation Contribution : 39.0727 % ||T1||/||T2|| : 1.2487 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 | | 0.748696 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.203380 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.203380 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.418155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9045 Printed all single excitations greater than 0.156112 Printed all double excitations greater than 0.125016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.8307 % Double Excitation Contribution : 50.1693 % ||T1||/||T2|| : 0.9966 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 | | 0.686362 | | 1 1 | 2 3 | 56 | | -0.141384 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.235198 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.235198 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.509909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.141182 Printed all double excitations greater than 0.141661 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569542 15.498017 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569540 15.497972 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.906330960896938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.8227 % Double Excitation Contribution : 38.1773 % ||T1||/||T2|| : 1.2725 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 | | 0.754761 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.200436 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.200436 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.411805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.157255 Printed all double excitations greater than 0.123576 -------------------------- 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= 0.668031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5393325765 14.6759859566 2 0.6367947356 17.3280662143 3 0.6608631907 17.9830021912 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.936538389346765 @@ 1 2 -108.839076230231285 @@ 1 3 -108.815007775210574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9357 % Double Excitation Contribution (+/-): 0.4769 % / 1.5875 % ||T1||/||T2|| : 6.8878 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 | | 0.956612 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051855 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1443 % Double Excitation Contribution (+/-): 0.8923 % / 0.9633 % ||T1||/||T2|| : 7.2725 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 | | 0.674464 | | 3 3 | 1 1 | 97 | | 0.674464 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033739 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.061195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7286 % Double Excitation Contribution (+/-): 0.3606 % / 1.9108 % ||T1||/||T2|| : 6.5595 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 | | 0.860098 | | 5 5 | 1 2 | 140 | | 0.436349 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.040813 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.040813 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.039226 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.039226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030142 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= 0.660863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539350 14.676448 2 0.636829 17.329001 3 0.660867 17.983117 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.815003566891065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9369 % Double Excitation Contribution (+/-): 0.4765 % / 1.5866 % ||T1||/||T2|| : 6.8899 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 | | 0.956627 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051837 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1444 % Double Excitation Contribution (+/-): 0.8923 % / 0.9633 % ||T1||/||T2|| : 7.2727 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 | | 0.674440 | | 3 3 | 1 1 | 97 | | 0.674440 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033738 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.061191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7286 % Double Excitation Contribution (+/-): 0.3606 % / 1.9107 % ||T1||/||T2|| : 6.5595 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 | | 0.860071 | | 5 5 | 1 2 | 140 | | 0.436335 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.040811 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.040811 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.039228 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.039228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030142 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= 0.636829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539411 14.678119 2 0.637008 17.333881 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= 0.637008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539411 14.678123 2 0.637008 17.333859 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.838863343525020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9413 % Double Excitation Contribution (+/-): 0.4754 % / 1.5833 % ||T1||/||T2|| : 6.8975 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 | | 0.956684 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051769 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1547 % Double Excitation Contribution (+/-): 0.8852 % / 0.9601 % ||T1||/||T2|| : 7.2933 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 | | 0.674419 | | 3 3 | 1 1 | 97 | | 0.674419 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033674 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.060764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027168 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539671 14.685186 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539671 14.685190 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.936200147367700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9620 % Double Excitation Contribution (+/-): 0.4708 % / 1.5672 % ||T1||/||T2|| : 6.9331 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 | | 0.956891 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051437 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028552 ******************************************************************************* -------------------------- 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= 0.639758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4687179346 12.7544638048 2 0.5881532807 16.0044648962 3 0.6297085515 17.1352413364 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.007153031256180 @@ 2 2 -108.887717685141055 @@ 2 3 -108.846162414319792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0104 % Double Excitation Contribution : 29.9896 % ||T1||/||T2|| : 1.5279 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 | | 0.814494 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.388768 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.192395 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.209717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.167344 Printed all double excitations greater than 0.109526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7559 % Double Excitation Contribution : 5.2441 % ||T1||/||T2|| : 4.2508 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 | | 0.961982 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077349 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056678 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6464 % Double Excitation Contribution : 14.3536 % ||T1||/||T2|| : 2.4427 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 | | -0.892970 | | 6 5 | 1 2 | 97 | | 0.201741 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.180247 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.082501 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.091219 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.093399 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.167901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.185091 Printed all double excitations greater than 0.075772 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= 0.629709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468804 12.756813 2 0.588239 16.006798 3 0.629773 17.136982 Converged root to diff. -0.000064 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.846098457534922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0784 % Double Excitation Contribution : 29.9216 % ||T1||/||T2|| : 1.5304 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 | | 0.814900 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.388273 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.192178 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.209360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.167426 Printed all double excitations greater than 0.109401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7604 % Double Excitation Contribution : 5.2396 % ||T1||/||T2|| : 4.2527 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 | | 0.961997 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077303 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056638 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7797 % Double Excitation Contribution : 14.2203 % ||T1||/||T2|| : 2.4561 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 | | -0.894076 | | 6 5 | 1 2 | 97 | | 0.200186 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.178838 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.082190 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.091303 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.093503 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.165849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.185235 Printed all double excitations greater than 0.075420 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= 0.588239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469154 12.766329 2 0.588581 16.016095 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= 0.588581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469151 12.766253 2 0.588578 16.016028 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.887292734580868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3485 % Double Excitation Contribution : 29.6515 % ||T1||/||T2|| : 1.5403 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 | | 0.816514 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.386294 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.191259 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.207980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.167748 Printed all double excitations greater than 0.108906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7807 % Double Excitation Contribution : 5.2193 % ||T1||/||T2|| : 4.2614 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 | | 0.962093 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077117 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056469 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045692 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.469151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470101 12.792091 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470094 12.791899 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.005777297540249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0667 % Double Excitation Contribution : 28.9333 % ||T1||/||T2|| : 1.5672 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 | | 0.820793 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.380990 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.188882 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.204218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.168602 Printed all double excitations greater than 0.107579 ******************************************************************************* -------------------------- 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= 0.630428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3998056470 10.8792650702 2 0.5701499724 15.5145699570 3 0.5710182902 15.5381980853 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.076065318853722 @@ 2 2 -108.905720993439303 @@ 2 3 -108.904852675676537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4347 % Double Excitation Contribution (+/-): 0.3061 % / 3.2592 % ||T1||/||T2|| : 5.2008 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 | | 0.952205 | | 6 5 | 2 2 | 98 | | 0.214338 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047968 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.111133 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.067530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0426 % Double Excitation Contribution (+/-): 4.7626 % / 19.1948 % ||T1||/||T2|| : 1.7816 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 | | 0.854104 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.282069 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.198459 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.279141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.174405 Printed all double excitations greater than 0.097893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1852 % Double Excitation Contribution (+/-): 0.6333 % / 2.1815 % ||T1||/||T2|| : 5.8759 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 | | 0.938015 | | 2 1 | 1 3 | 31 | | 0.225122 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.064130 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.052360 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.063186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033555 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= 0.571018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399991 10.884317 2 0.571211 15.543439 3 0.572385 15.575383 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= 0.572385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399994 10.884379 2 0.571200 15.543150 3 0.572352 15.574490 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.903518959305657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4757 % Double Excitation Contribution (+/-): 0.3046 % / 3.2197 % ||T1||/||T2|| : 5.2321 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 | | 0.952428 | | 6 5 | 2 2 | 98 | | 0.214293 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047766 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.110218 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.066823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8873 % Double Excitation Contribution (+/-): 0.4372 % / 1.6755 % ||T1||/||T2|| : 6.8068 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 | | 0.960528 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.050826 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030760 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.050393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9188 % Double Excitation Contribution (+/-): 7.3656 % / 28.7155 % ||T1||/||T2|| : 1.3310 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 | | 0.656316 | | 2 1 | 1 3 | 31 | | 0.414092 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.343403 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.250660 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.340261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.159899 Printed all double excitations greater than 0.120135 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= 0.571200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399992 10.884323 2 0.571207 15.543325 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.904664278087409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4757 % Double Excitation Contribution (+/-): 0.3046 % / 3.2197 % ||T1||/||T2|| : 5.2321 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 | | 0.952428 | | 6 5 | 2 2 | 98 | | 0.214293 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047766 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.110218 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.066823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8873 % Double Excitation Contribution (+/-): 0.4372 % / 1.6755 % ||T1||/||T2|| : 6.8068 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 | | 0.960528 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.050826 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030760 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.050393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400497 10.898085 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400498 10.898104 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 -109.075373010683322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution (+/-): 0.3008 % / 3.1186 % ||T1||/||T2|| : 5.3145 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 | | 0.953010 | | 6 5 | 2 2 | 98 | | 0.214119 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047234 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.107862 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.064984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 ******************************************************************************* -------------------------- 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= 0.639758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4687179346 12.7544638048 2 0.5881532807 16.0044648962 3 0.6297085515 17.1352413364 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.007153031256195 @@ 3 2 -108.887717685141041 @@ 3 3 -108.846162414320062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0104 % Double Excitation Contribution : 29.9896 % ||T1||/||T2|| : 1.5279 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 | | 0.814494 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.192395 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.388768 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.209717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.167344 Printed all double excitations greater than 0.109526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7559 % Double Excitation Contribution : 5.2441 % ||T1||/||T2|| : 4.2508 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 | | 0.961982 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056678 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077349 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6464 % Double Excitation Contribution : 14.3536 % ||T1||/||T2|| : 2.4427 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 | | -0.892970 | | 7 5 | 1 2 | 97 | | 0.201741 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.082501 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.180247 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.093399 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.091219 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.167901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.185091 Printed all double excitations greater than 0.075772 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= 0.629709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468804 12.756813 2 0.588239 16.006798 3 0.629773 17.136982 Converged root to diff. -0.000064 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.846098457535206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0784 % Double Excitation Contribution : 29.9216 % ||T1||/||T2|| : 1.5304 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 | | 0.814900 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.192178 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.388273 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.209360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.167426 Printed all double excitations greater than 0.109401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7604 % Double Excitation Contribution : 5.2396 % ||T1||/||T2|| : 4.2527 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 | | 0.961997 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056638 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077303 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7797 % Double Excitation Contribution : 14.2203 % ||T1||/||T2|| : 2.4561 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 | | -0.894076 | | 7 5 | 1 2 | 97 | | 0.200186 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.082190 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.178838 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.093503 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.091303 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.165849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.185235 Printed all double excitations greater than 0.075420 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= 0.588239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469154 12.766329 2 0.588581 16.016095 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= 0.588581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469151 12.766253 2 0.588578 16.016028 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.887292734580853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3485 % Double Excitation Contribution : 29.6515 % ||T1||/||T2|| : 1.5403 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 | | 0.816514 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.191259 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.386294 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.207980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.167748 Printed all double excitations greater than 0.108906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7807 % Double Excitation Contribution : 5.2193 % ||T1||/||T2|| : 4.2614 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 | | 0.962093 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056469 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077117 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045692 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.469151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470101 12.792091 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470094 12.791899 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.005777297540263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0667 % Double Excitation Contribution : 28.9333 % ||T1||/||T2|| : 1.5672 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 | | 0.820793 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188882 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.380990 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.204218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.168602 Printed all double excitations greater than 0.107579 ******************************************************************************* -------------------------- 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= 0.630428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3998056470 10.8792650702 2 0.5701499724 15.5145699570 3 0.5710182902 15.5381980853 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.076065318853736 @@ 3 2 -108.905720993439317 @@ 3 3 -108.904852675676537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4347 % Double Excitation Contribution (+/-): 0.3061 % / 3.2592 % ||T1||/||T2|| : 5.2008 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 | | 0.952205 | | 7 5 | 2 2 | 98 | | 0.214338 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111133 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047968 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.067530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0426 % Double Excitation Contribution (+/-): 4.7626 % / 19.1948 % ||T1||/||T2|| : 1.7816 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 | | 0.854104 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.282069 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.198459 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.279141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.174405 Printed all double excitations greater than 0.097893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1852 % Double Excitation Contribution (+/-): 0.6333 % / 2.1815 % ||T1||/||T2|| : 5.8759 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 | | 0.938015 | | 3 1 | 1 3 | 31 | | 0.225122 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.064130 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.052360 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.063186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033555 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= 0.571018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399991 10.884317 2 0.571211 15.543439 3 0.572385 15.575383 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= 0.572385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399994 10.884379 2 0.571200 15.543150 3 0.572352 15.574490 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.903518959305686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4757 % Double Excitation Contribution (+/-): 0.3046 % / 3.2197 % ||T1||/||T2|| : 5.2321 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 | | 0.952428 | | 7 5 | 2 2 | 98 | | 0.214293 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.110218 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047766 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.066823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8873 % Double Excitation Contribution (+/-): 0.4372 % / 1.6755 % ||T1||/||T2|| : 6.8068 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 | | 0.960528 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.050826 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030760 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.050393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9188 % Double Excitation Contribution (+/-): 7.3656 % / 28.7155 % ||T1||/||T2|| : 1.3310 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 | | 0.656316 | | 3 1 | 1 3 | 31 | | 0.414092 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.343403 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.250660 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.340261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.159899 Printed all double excitations greater than 0.120135 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= 0.571200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399992 10.884323 2 0.571207 15.543325 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.904664278087395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4757 % Double Excitation Contribution (+/-): 0.3046 % / 3.2197 % ||T1||/||T2|| : 5.2321 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 | | 0.952428 | | 7 5 | 2 2 | 98 | | 0.214293 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.110218 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047766 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.066823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8873 % Double Excitation Contribution (+/-): 0.4372 % / 1.6755 % ||T1||/||T2|| : 6.8068 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 | | 0.960528 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.050826 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030760 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.050393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029070 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400497 10.898085 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400498 10.898104 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 -109.075373010683336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution (+/-): 0.3008 % / 3.1186 % ||T1||/||T2|| : 5.3145 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 | | 0.953010 | | 7 5 | 2 2 | 98 | | 0.214119 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.107862 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047234 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.064984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 ******************************************************************************* -------------------------- 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= 0.773517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6418534066 17.4657196533 2 0.6480753635 17.6350277138 3 0.6539179996 17.7940139281 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.834017559272127 @@ 4 2 -108.827795602344366 @@ 4 3 -108.821952966297133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4387 % Double Excitation Contribution : 74.5613 % ||T1||/||T2|| : 0.5841 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 | | -0.350489 | | 3 2 | 1 1 | 25 | | -0.350489 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.199954 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.749984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.100874 Printed all double excitations greater than 0.172698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2194 % Double Excitation Contribution : 44.7806 % ||T1||/||T2|| : 1.1105 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 | | 0.521547 | | 3 2 | 1 1 | 25 | | 0.521547 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.183571 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.539162 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.154478 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.154478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.148619 Printed all double excitations greater than 0.133837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0138 % Double Excitation Contribution : 11.9862 % ||T1||/||T2|| : 2.7098 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 | | -0.659477 | | 3 2 | 1 1 | 25 | | 0.659477 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.120104 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.120104 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.120104 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.120104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.187631 Printed all double excitations greater than 0.069242 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= 0.653918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644901 17.548637 2 0.651063 17.716319 3 0.654959 17.822337 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= 0.654959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644881 17.548111 2 0.651033 17.715502 3 0.654951 17.822121 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.820920035317187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.3591 % Double Excitation Contribution : 46.6409 % ||T1||/||T2|| : 1.0696 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 | | -0.511392 | | 3 2 | 1 1 | 25 | | -0.511392 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.543314 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.152699 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.152699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.146095 Printed all double excitations greater than 0.136588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5901 % Double Excitation Contribution : 71.4099 % ||T1||/||T2|| : 0.6327 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 | | 0.373589 | | 3 2 | 1 1 | 25 | | 0.373589 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.238810 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.739578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.106940 Printed all double excitations greater than 0.169009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4160 % Double Excitation Contribution : 11.5840 % ||T1||/||T2|| : 2.7627 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 | | -0.660997 | | 3 2 | 1 1 | 25 | | 0.660997 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.116773 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.116773 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.116773 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.116773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.188060 Printed all double excitations greater than 0.068071 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= 0.651033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644953 17.550068 2 0.651147 17.718620 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= 0.651147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644951 17.550011 2 0.651144 17.718530 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.824726956434105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1803 % Double Excitation Contribution : 45.8197 % ||T1||/||T2|| : 1.0874 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 | | -0.515371 | | 3 2 | 1 1 | 25 | | -0.515371 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.536057 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.152528 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.152528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.147215 Printed all double excitations greater than 0.135380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8637 % Double Excitation Contribution : 72.1363 % ||T1||/||T2|| : 0.6215 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 | | 0.368716 | | 3 2 | 1 1 | 25 | | 0.368716 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.239991 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.744212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.105572 Printed all double excitations greater than 0.169866 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645067 17.553166 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.645067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645065 17.553108 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.830806092863938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4144 % Double Excitation Contribution : 44.5856 % ||T1||/||T2|| : 1.1148 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 | | -0.521292 | | 3 2 | 1 1 | 25 | | -0.521292 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.525139 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.151828 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.151828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.148882 Printed all double excitations greater than 0.133545 ******************************************************************************* -------------------------- 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= 0.677827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5775894228 15.7170076987 2 0.6170709331 16.7913542460 3 0.6336621080 17.2428230809 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.898281543091628 @@ 4 2 -108.858800032743588 @@ 4 3 -108.842208857836383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7348 % Double Excitation Contribution (+/-): 0.0967 % / 96.1685 % ||T1||/||T2|| : 0.1970 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 | | -0.133311 | | 3 2 | 1 1 | 25 | | -0.133311 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.473105 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442576 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.473105 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.038651 Printed all double excitations greater than 0.196230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0486 % Double Excitation Contribution (+/-): 0.4816 % / 91.4699 % ||T1||/||T2|| : 0.2959 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 | | 0.198413 | | 3 2 | 1 1 | 25 | | -0.198413 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.688172 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.280994 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.283333 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.280994 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.283333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.056740 Printed all double excitations greater than 0.191783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.6205 % Double Excitation Contribution (+/-): 0.4391 % / 58.9404 % ||T1||/||T2|| : 0.8271 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 | | -0.446222 | | 3 2 | 1 1 | 25 | | 0.446222 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.181200 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.378939 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.339809 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.233573 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.339809 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.233573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.127468 Printed all double excitations greater than 0.154116 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= 0.633662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578769 15.749095 2 0.618876 16.840480 3 0.634807 17.273971 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= 0.634807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578739 15.748294 2 0.618831 16.839252 3 0.634785 17.273379 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.841085961234526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8290 % Double Excitation Contribution (+/-): 0.0968 % / 96.0742 % ||T1||/||T2|| : 0.1995 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 | | -0.135032 | | 3 2 | 1 1 | 25 | | -0.135032 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472849 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442257 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472849 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.039136 Printed all double excitations greater than 0.196134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9208 % Double Excitation Contribution (+/-): 0.4748 % / 90.6044 % ||T1||/||T2|| : 0.3130 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 | | 0.208922 | | 3 2 | 1 1 | 25 | | -0.208922 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.677873 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.285273 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.284692 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.285273 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.284692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.059736 Printed all double excitations greater than 0.190871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1074 % Double Excitation Contribution (+/-): 0.4402 % / 57.4524 % ||T1||/||T2|| : 0.8528 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 | | -0.454402 | | 3 2 | 1 1 | 25 | | 0.454402 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.180157 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.382009 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.333352 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.226272 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.333352 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.226272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.129780 Printed all double excitations greater than 0.152174 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= 0.618831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579157 15.759676 2 0.619467 16.856544 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= 0.619467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579141 15.759235 2 0.619443 16.855912 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.856427564683912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8607 % Double Excitation Contribution (+/-): 0.0969 % / 96.0424 % ||T1||/||T2|| : 0.2004 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 | | -0.135605 | | 3 2 | 1 1 | 25 | | -0.135605 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472792 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442117 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472792 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.039298 Printed all double excitations greater than 0.196101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2645 % Double Excitation Contribution (+/-): 0.4721 % / 90.2634 % ||T1||/||T2|| : 0.3195 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 | | 0.212921 | | 3 2 | 1 1 | 25 | | -0.212921 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.673819 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.286902 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.285270 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.286902 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.285270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.060875 Printed all double excitations greater than 0.190510 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580182 15.787544 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580156 15.786840 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.895715269796838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9483 % Double Excitation Contribution (+/-): 0.0970 % / 95.9547 % ||T1||/||T2|| : 0.2027 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 | | -0.137178 | | 3 2 | 1 1 | 25 | | -0.137178 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472563 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.441823 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472563 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.441823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.039741 Printed all double excitations greater than 0.196012 ******************************************************************************* -------------------------- 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= 0.596901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3339406522 9.0869873894 2 0.5034667231 13.7000264395 3 0.5892289626 16.0337356901 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.141930313700101 @@ 5 2 -108.972404242754180 @@ 5 3 -108.886642003224750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8372 % Double Excitation Contribution : 4.1628 % ||T1||/||T2|| : 4.7982 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 | | -0.678810 | | 7 3 | 1 1 | 101 | | 0.678810 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067368 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047035 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067368 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8510 % Double Excitation Contribution : 4.1490 % ||T1||/||T2|| : 4.8065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.217197 | | 6 2 | 1 1 | 85 | | 0.648476 | | 7 3 | 1 1 | 101 | | 0.648476 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053424 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048918 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053424 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3831 % Double Excitation Contribution : 7.6169 % ||T1||/||T2|| : 3.4826 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 | | 0.943213 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.079557 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.056663 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099894 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099894 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.056690 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.056690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055198 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= 0.589229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334002 9.088670 2 0.503623 13.704270 3 0.589252 16.034371 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.886618645111199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8372 % Double Excitation Contribution : 4.1628 % ||T1||/||T2|| : 4.7982 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 | | -0.678810 | | 7 3 | 1 1 | 101 | | 0.678810 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067368 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047035 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067368 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8521 % Double Excitation Contribution : 4.1479 % ||T1||/||T2|| : 4.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.217340 | | 6 2 | 1 1 | 85 | | 0.648436 | | 7 3 | 1 1 | 101 | | 0.648436 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053395 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048905 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053395 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3886 % Double Excitation Contribution : 7.6114 % ||T1||/||T2|| : 3.4840 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 | | 0.943245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.079514 | | 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.056634 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099852 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099852 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.056674 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.056674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055178 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= 0.503623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334702 9.107697 2 0.505261 13.748854 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= 0.505261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334689 9.107364 2 0.505233 13.748095 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.970637766374921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8554 % Double Excitation Contribution : 4.1446 % ||T1||/||T2|| : 4.8091 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 | | -0.678830 | | 7 3 | 1 1 | 101 | | 0.678830 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.066823 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046888 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.066823 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195811 Printed all double excitations greater than 0.040717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8574 % Double Excitation Contribution : 4.1426 % ||T1||/||T2|| : 4.8103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.219538 | | 6 2 | 1 1 | 85 | | 0.647871 | | 7 3 | 1 1 | 101 | | 0.647871 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053025 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048797 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053025 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.195814 Printed all double excitations greater than 0.040707 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335938 9.141348 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335930 9.141127 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.139940735938040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8849 % Double Excitation Contribution : 4.1151 % ||T1||/||T2|| : 4.8271 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 | | -0.678865 | | 7 3 | 1 1 | 101 | | 0.678865 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065945 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046650 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065945 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040571 ******************************************************************************* -------------------------- 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= 0.575154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366747129 6.4402465446 2 0.2804270992 7.6308095382 3 0.5676539975 15.4466510243 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.239196252998610 @@ 5 2 -109.195443866702661 @@ 5 3 -108.908216968367597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3320 % Double Excitation Contribution (+/-): 0.1691 % / 0.4989 % ||T1||/||T2|| : 12.1944 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 | | 0.679518 | | 7 3 | 1 1 | 101 | | 0.679518 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003329 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004299 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004299 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003329 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005678 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008233 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005087 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004122 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004449 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003448 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003823 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010960 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005652 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003342 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003448 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004122 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004449 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003823 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003472 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005652 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003342 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003885 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008233 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009331 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004168 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005087 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005127 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010960 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005678 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006710 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005629 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003415 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004294 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009932 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003319 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004627 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004767 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009932 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004627 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004767 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007616 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004045 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004190 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003565 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004329 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004061 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004603 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007616 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003657 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009091 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004060 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005038 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003410 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004071 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011774 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004277 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010349 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006803 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006679 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003799 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010349 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006803 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004229 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004294 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009932 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004627 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004767 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009932 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003319 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004627 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004767 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004045 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004190 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003565 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004329 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007616 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004061 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004603 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007616 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003657 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010349 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006803 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005038 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003410 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006679 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003799 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009091 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004060 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004071 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011774 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004277 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010349 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006803 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004229 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003448 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003448 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009331 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004168 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005127 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006710 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005629 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003885 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2888 % Double Excitation Contribution (+/-): 0.1177 % / 0.5935 % ||T1||/||T2|| : 11.8156 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 | | 0.684032 | | 7 3 | 1 1 | 101 | | -0.684032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004344 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004344 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004323 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012292 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005904 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006751 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005001 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009266 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007165 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004192 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005035 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004209 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003800 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004154 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003602 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010772 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005384 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005001 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004192 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003602 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003472 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005384 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005035 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003800 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004154 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005701 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004323 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004177 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012292 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004934 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005904 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006751 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010772 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005388 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009266 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007165 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004209 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004379 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010077 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004874 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004798 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004271 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004906 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004167 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004312 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003677 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004202 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004549 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004475 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007421 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003671 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004068 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009396 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004079 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004995 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005544 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004511 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012129 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004296 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010214 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006736 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003385 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004228 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004379 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004271 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010077 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004874 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004798 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004906 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004167 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004312 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003677 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004202 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004549 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004475 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007421 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003671 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004068 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003385 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004995 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005544 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009396 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004079 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004511 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012129 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004296 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010214 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006736 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004228 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004693 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005438 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003427 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004420 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005843 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005728 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004319 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006189 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004270 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004693 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005438 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003427 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004420 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005701 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005843 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004177 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004934 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005728 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004319 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006189 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7341 % Double Excitation Contribution (+/-): 0.4331 % / 1.8328 % ||T1||/||T2|| : 6.5675 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 | | 0.948555 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048076 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048076 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.030946 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.030946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030106 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= 0.567654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236698 6.440889 2 0.280467 7.631886 3 0.567675 15.447213 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.908196312831237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3320 % Double Excitation Contribution (+/-): 0.1691 % / 0.4989 % ||T1||/||T2|| : 12.1945 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 | | 0.679517 | | 7 3 | 1 1 | 101 | | 0.679517 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003329 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004299 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004299 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003329 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005678 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008234 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005087 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004122 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004450 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003448 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003822 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010960 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005652 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003342 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003448 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004122 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004450 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003822 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003472 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005652 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003342 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003885 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008234 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009331 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004168 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005087 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005127 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010960 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005678 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006710 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005629 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003415 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004294 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009932 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003319 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004627 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004767 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009932 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004627 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004767 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007616 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004045 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004190 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003565 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004329 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004061 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004602 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007616 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003657 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009090 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004059 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005038 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003410 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004071 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011774 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004277 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010349 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006803 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006679 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003799 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010349 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006803 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004229 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004294 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009932 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004627 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004767 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009932 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003319 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004627 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004767 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004045 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004190 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003565 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004329 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007616 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004061 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004602 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007616 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003657 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010349 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006803 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005038 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003410 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006679 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003799 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009090 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004059 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004071 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011774 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004277 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010349 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006803 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004229 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003448 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003448 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009331 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004168 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005127 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006710 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005629 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003885 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2888 % Double Excitation Contribution (+/-): 0.1177 % / 0.5935 % ||T1||/||T2|| : 11.8156 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 | | 0.684032 | | 7 3 | 1 1 | 101 | | -0.684032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004344 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004344 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004323 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012292 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005904 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006751 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005001 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009266 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007165 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004192 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005035 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004209 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003800 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004154 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003602 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010772 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005384 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005001 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004192 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003602 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003472 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005384 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005035 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003800 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004154 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005701 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004323 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004177 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012292 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004934 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005904 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006751 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010772 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005388 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009266 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007165 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004209 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004379 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010077 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004874 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004798 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004271 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004906 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004167 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004312 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003677 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004202 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004549 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004475 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007421 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003671 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004068 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009396 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004079 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004995 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005544 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004511 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012129 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004296 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010214 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006736 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003385 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004228 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004379 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004271 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010077 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004874 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004798 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004906 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004167 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004312 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003677 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004202 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004549 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004475 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007421 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003671 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004068 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003385 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004995 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005544 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009396 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004079 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004511 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012129 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004296 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010214 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006736 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004228 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004693 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005438 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003427 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004420 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005843 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005728 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004319 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006189 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004270 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004693 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005438 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003427 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004420 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005701 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005843 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004177 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004934 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005728 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004319 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006189 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7356 % Double Excitation Contribution (+/-): 0.4328 % / 1.8316 % ||T1||/||T2|| : 6.5698 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 | | 0.948575 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048054 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048054 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.030938 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.030938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.197723 Printed all double excitations greater than 0.030096 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= 0.280467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237674 6.467444 2 0.281965 7.672659 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= 0.281965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237670 6.467341 2 0.281959 7.672490 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.193912154113661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.1681 % / 0.4942 % ||T1||/||T2|| : 12.2470 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 | | 0.679365 | | 7 3 | 1 1 | 101 | | 0.679365 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003338 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004287 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004287 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003338 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005630 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008108 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005035 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004060 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004422 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003440 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003722 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010832 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003423 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005587 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003324 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003440 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004060 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004422 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003722 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003423 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005587 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003324 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003866 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008108 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009334 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004205 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005035 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005151 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010832 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005630 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006643 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005596 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003400 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004291 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009887 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003308 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004620 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004760 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009887 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004620 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004760 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007562 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004114 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005286 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004013 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004178 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003560 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004317 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004021 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004543 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007562 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003646 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004114 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008988 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004024 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005032 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003414 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003988 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011682 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004249 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010305 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006795 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006653 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003796 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010305 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006795 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004217 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004291 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009887 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004620 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004760 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009887 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003308 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004620 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004760 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005286 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004013 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004178 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003560 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004317 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007562 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004114 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004021 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004543 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007562 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003646 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004114 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010305 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006795 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005032 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003414 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006653 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003796 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008988 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004024 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003988 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011682 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004249 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010305 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006795 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004217 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003440 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003440 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009334 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004205 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005151 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006643 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005596 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003866 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2936 % Double Excitation Contribution (+/-): 0.1164 % / 0.5900 % ||T1||/||T2|| : 11.8556 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 | | 0.683907 | | 7 3 | 1 1 | 101 | | -0.683907 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004338 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004338 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005335 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004445 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012359 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005998 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006810 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004936 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009204 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004157 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005019 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004198 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003780 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004136 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003540 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010642 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003418 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005320 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004936 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004157 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003540 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003418 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005320 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005019 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003780 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004136 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005575 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004445 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004137 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012359 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004870 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005998 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006810 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010642 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005335 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009204 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004198 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004378 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010028 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004868 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004791 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004261 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004877 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004136 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004301 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003674 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004192 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004508 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004425 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007362 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003663 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004067 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009307 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004049 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004992 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005531 | | 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003366 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004420 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012046 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004271 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010161 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006726 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003377 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004213 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004378 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004261 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010028 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004868 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004791 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004877 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004136 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004301 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003674 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004192 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004508 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004425 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007362 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003663 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004067 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003377 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004992 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005531 | | 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003366 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009307 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004049 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004420 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012046 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004271 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010161 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006726 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004213 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004672 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005414 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003423 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004386 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005783 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005722 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004295 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006160 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004263 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004672 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005414 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003423 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004386 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005575 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005783 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004137 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004870 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005722 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004295 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006160 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003362 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237810 6.471134 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237809 6.471125 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.238061486343497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3386 % Double Excitation Contribution (+/-): 0.1679 % / 0.4935 % ||T1||/||T2|| : 12.2551 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 | | 0.679357 | | 7 3 | 1 1 | 101 | | 0.679357 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003253 | | 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003339 | | 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004285 | | 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003546 | | 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004285 | | 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003546 | | 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003253 | | 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003339 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005622 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008090 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005027 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004056 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004417 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003438 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003712 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010814 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003418 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005578 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003322 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003438 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004056 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004417 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003712 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003418 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005578 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003322 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003861 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008090 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009332 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004208 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005027 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005154 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010814 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005622 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006629 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005589 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003396 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004291 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009879 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003307 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004619 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004759 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009879 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004619 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004759 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007557 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005281 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004009 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004176 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003560 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004315 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004016 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004536 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007557 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003645 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008978 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004020 | | 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005031 | | 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003414 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003979 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011673 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004245 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010299 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006793 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006646 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003794 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010299 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006793 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004214 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004291 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009879 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004619 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004759 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009879 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003307 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004619 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004759 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005281 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004009 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004176 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003560 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004315 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007557 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004016 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004536 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007557 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003645 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010299 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006793 | | 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005031 | | 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003414 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006646 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003794 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008978 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004020 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003979 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011673 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004245 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010299 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006793 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004214 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003438 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003438 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009332 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004208 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005154 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006629 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005589 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003861 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003253 ******************************************************************************* -------------------------- 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= 0.762235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3112811548 8.4703911014 2 0.6263902109 17.0449446937 3 0.7503929086 20.4192297454 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.164589811037260 @@ 6 2 -108.849480754983759 @@ 6 3 -108.725478057229580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3110 % Double Excitation Contribution : 7.6890 % ||T1||/||T2|| : 3.4649 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 | | 0.939338 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056674 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102507 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161893 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9269 % Double Excitation Contribution : 6.0731 % ||T1||/||T2|| : 3.9327 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 | | 0.956675 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062499 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054428 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060835 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055953 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065139 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193832 Printed all double excitations greater than 0.049287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0982 % Double Excitation Contribution : 21.9018 % ||T1||/||T2|| : 1.8883 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 | | -0.591170 | | 6 1 | 1 2 | 17 | | -0.237326 | | 6 1 | 2 3 | 34 | | 0.601679 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.103028 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.295087 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.202320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.176746 Printed all double excitations greater than 0.093599 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= 0.750393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311321 8.471472 2 0.626499 17.047893 3 0.750507 20.422340 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= 0.750507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311321 8.471463 2 0.626498 17.047869 3 0.750506 20.422308 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.725364932774298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3207 % Double Excitation Contribution : 7.6793 % ||T1||/||T2|| : 3.4673 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 | | 0.939388 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056645 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102421 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161767 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192167 Printed all double excitations greater than 0.055423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9334 % Double Excitation Contribution : 6.0666 % ||T1||/||T2|| : 3.9349 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 | | 0.956708 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062473 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054370 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060783 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055897 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065105 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4224 % Double Excitation Contribution : 21.5776 % ||T1||/||T2|| : 1.9064 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 | | -0.590803 | | 6 1 | 1 2 | 17 | | -0.235433 | | 6 1 | 2 3 | 34 | | 0.605406 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.102114 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.292097 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.199935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.177113 Printed all double excitations greater than 0.092903 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= 0.626498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311725 8.482473 2 0.627553 17.076579 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= 0.627553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311722 8.482396 2 0.627545 17.076377 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.848325653323030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4155 % Double Excitation Contribution : 7.5845 % ||T1||/||T2|| : 3.4907 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 | | 0.939879 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056383 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101533 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160537 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.192266 Printed all double excitations greater than 0.055080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0060 % Double Excitation Contribution : 5.9940 % ||T1||/||T2|| : 3.9602 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 | | 0.957057 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062143 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.053573 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060239 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055328 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064779 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048965 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312678 8.508392 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312675 8.508332 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.163195508399070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6139 % Double Excitation Contribution : 7.3861 % ||T1||/||T2|| : 3.5410 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 | | 0.940895 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055793 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099693 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.157953 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192472 Printed all double excitations greater than 0.054355 ******************************************************************************* -------------------------- 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= 0.745656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647277457 7.2036084003 2 0.6150599427 16.7366324121 3 0.7174936608 19.5239956731 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.211143220130538 @@ 6 2 -108.860811023198195 @@ 6 3 -108.758377305034529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3575 % Double Excitation Contribution (+/-): 0.3085 % / 1.3340 % ||T1||/||T2|| : 7.7385 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 | | 0.965562 | | 6 1 | 2 3 | 34 | | 0.211505 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059008 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033559 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031918 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2079 % Double Excitation Contribution (+/-): 0.3474 % / 1.4447 % ||T1||/||T2|| : 7.4028 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 | | 0.964769 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030913 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029324 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030416 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.1365 % Double Excitation Contribution (+/-): 9.4136 % / 46.4499 % ||T1||/||T2|| : 0.8889 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 | | -0.561977 | | 6 1 | 1 2 | 17 | | 0.191147 | | 6 1 | 2 3 | 34 | | 0.241647 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.413656 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.283744 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.450700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.132871 Printed all double excitations greater than 0.149484 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= 0.717494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264829 7.206359 2 0.615298 16.743103 3 0.718332 19.546819 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= 0.718332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264828 7.206326 2 0.615293 16.742971 3 0.718317 19.546401 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.757553912452110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3613 % Double Excitation Contribution (+/-): 0.3078 % / 1.3310 % ||T1||/||T2|| : 7.7475 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 | | 0.965578 | | 6 1 | 2 3 | 34 | | 0.211527 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058913 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033526 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031856 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2135 % Double Excitation Contribution (+/-): 0.3464 % / 1.4401 % ||T1||/||T2|| : 7.4146 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 | | 0.964771 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030785 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029238 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030340 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6291 % Double Excitation Contribution (+/-): 9.0999 % / 45.2709 % ||T1||/||T2|| : 0.9161 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 | | -0.570713 | | 6 1 | 1 2 | 17 | | 0.189214 | | 6 1 | 2 3 | 34 | | 0.252661 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.407884 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.278806 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.444202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.135099 Printed all double excitations greater than 0.147473 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= 0.615293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265188 7.216119 2 0.616121 16.765505 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= 0.616121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265186 7.216088 2 0.616117 16.765388 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.859754279472924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3747 % Double Excitation Contribution (+/-): 0.3054 % / 1.3199 % ||T1||/||T2|| : 7.7799 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 | | 0.965639 | | 6 1 | 2 3 | 34 | | 0.211575 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058555 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033405 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031654 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2353 % Double Excitation Contribution (+/-): 0.3429 % / 1.4218 % ||T1||/||T2|| : 7.4611 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 | | 0.964783 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030226 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.028910 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030095 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026568 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266290 7.246107 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266288 7.246072 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.209582701881430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4135 % Double Excitation Contribution (+/-): 0.2987 % / 1.2878 % ||T1||/||T2|| : 7.8761 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 | | 0.965821 | | 6 1 | 2 3 | 34 | | 0.211696 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057521 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033046 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031074 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025191 ******************************************************************************* -------------------------- 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= 0.762235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3112811548 8.4703911014 2 0.6263902109 17.0449446937 3 0.7503929086 20.4192297454 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.164589811037274 @@ 7 2 -108.849480754983745 @@ 7 3 -108.725478057229694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3110 % Double Excitation Contribution : 7.6890 % ||T1||/||T2|| : 3.4649 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 | | 0.939338 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056674 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161893 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102507 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9269 % Double Excitation Contribution : 6.0731 % ||T1||/||T2|| : 3.9327 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 | | 0.956675 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062499 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054428 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065139 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050788 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055953 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193832 Printed all double excitations greater than 0.049287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0982 % Double Excitation Contribution : 21.9018 % ||T1||/||T2|| : 1.8883 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 | | -0.591170 | | 7 1 | 1 2 | 17 | | -0.237326 | | 7 1 | 2 3 | 34 | | 0.601679 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.295087 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.103028 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.202320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.176746 Printed all double excitations greater than 0.093599 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= 0.750393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311321 8.471472 2 0.626499 17.047893 3 0.750507 20.422340 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= 0.750507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311321 8.471463 2 0.626498 17.047869 3 0.750506 20.422308 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.725364932774411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3207 % Double Excitation Contribution : 7.6793 % ||T1||/||T2|| : 3.4673 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 | | 0.939388 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056645 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161767 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102421 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192167 Printed all double excitations greater than 0.055423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9334 % Double Excitation Contribution : 6.0666 % ||T1||/||T2|| : 3.9349 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 | | 0.956708 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062473 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054370 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065105 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050745 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055897 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4224 % Double Excitation Contribution : 21.5776 % ||T1||/||T2|| : 1.9064 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 | | -0.590803 | | 7 1 | 1 2 | 17 | | -0.235433 | | 7 1 | 2 3 | 34 | | 0.605406 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.292097 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.102114 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.199935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.177113 Printed all double excitations greater than 0.092903 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= 0.626498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311725 8.482473 2 0.627553 17.076579 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= 0.627553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311722 8.482396 2 0.627545 17.076377 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.848325653323016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4155 % Double Excitation Contribution : 7.5845 % ||T1||/||T2|| : 3.4907 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 | | 0.939879 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056383 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160537 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101533 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.192266 Printed all double excitations greater than 0.055080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0060 % Double Excitation Contribution : 5.9940 % ||T1||/||T2|| : 3.9602 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 | | 0.957057 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062143 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.053573 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064779 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050350 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055328 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048965 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312678 8.508392 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312675 8.508332 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.163195508399085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6139 % Double Excitation Contribution : 7.3861 % ||T1||/||T2|| : 3.5410 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 | | 0.940895 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055793 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.157953 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099693 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192472 Printed all double excitations greater than 0.054355 ******************************************************************************* -------------------------- 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= 0.745656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647277457 7.2036084003 2 0.6150599427 16.7366324121 3 0.7174936608 19.5239956731 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.211143220130552 @@ 7 2 -108.860811023198181 @@ 7 3 -108.758377305034585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3575 % Double Excitation Contribution (+/-): 0.3085 % / 1.3340 % ||T1||/||T2|| : 7.7385 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 | | 0.965562 | | 7 1 | 2 3 | 34 | | 0.211505 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033559 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031918 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059008 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2079 % Double Excitation Contribution (+/-): 0.3474 % / 1.4447 % ||T1||/||T2|| : 7.4028 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 | | 0.964769 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030913 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029324 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027680 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.1365 % Double Excitation Contribution (+/-): 9.4136 % / 46.4499 % ||T1||/||T2|| : 0.8889 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 | | -0.561977 | | 7 1 | 1 2 | 17 | | 0.191147 | | 7 1 | 2 3 | 34 | | 0.241647 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.413656 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.283744 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.450700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.132871 Printed all double excitations greater than 0.149484 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= 0.717494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264829 7.206359 2 0.615298 16.743103 3 0.718332 19.546819 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= 0.718332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264828 7.206326 2 0.615293 16.742971 3 0.718317 19.546401 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.757553912452167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3613 % Double Excitation Contribution (+/-): 0.3078 % / 1.3310 % ||T1||/||T2|| : 7.7475 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 | | 0.965578 | | 7 1 | 2 3 | 34 | | 0.211527 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033526 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031856 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058913 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2135 % Double Excitation Contribution (+/-): 0.3464 % / 1.4401 % ||T1||/||T2|| : 7.4146 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 | | 0.964771 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030785 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029238 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027610 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6291 % Double Excitation Contribution (+/-): 9.0999 % / 45.2709 % ||T1||/||T2|| : 0.9161 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 | | -0.570713 | | 7 1 | 1 2 | 17 | | 0.189214 | | 7 1 | 2 3 | 34 | | 0.252661 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.407884 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.278806 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.444202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.135099 Printed all double excitations greater than 0.147473 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= 0.615293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265188 7.216119 2 0.616121 16.765505 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= 0.616121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265186 7.216088 2 0.616117 16.765388 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.859754279472909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3747 % Double Excitation Contribution (+/-): 0.3054 % / 1.3199 % ||T1||/||T2|| : 7.7799 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 | | 0.965639 | | 7 1 | 2 3 | 34 | | 0.211575 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033405 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031654 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058555 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2353 % Double Excitation Contribution (+/-): 0.3429 % / 1.4218 % ||T1||/||T2|| : 7.4611 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 | | 0.964783 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030226 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.028910 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027384 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026568 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266290 7.246107 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266288 7.246072 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.209582701881445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4135 % Double Excitation Contribution (+/-): 0.2987 % / 1.2878 % ||T1||/||T2|| : 7.8761 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 | | 0.965821 | | 7 1 | 2 3 | 34 | | 0.211696 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033046 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031074 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057521 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025191 ******************************************************************************* -------------------------- 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= 0.805929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3160172241 8.5992661013 2 0.3319810209 9.0336631093 3 0.7896790763 21.4882607468 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.159853741789192 @@ 8 2 -109.143889944996189 @@ 8 3 -108.686191889601588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2558 % Double Excitation Contribution : 2.7442 % ||T1||/||T2|| : 5.9532 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 | | -0.681368 | | 7 2 | 1 1 | 25 | | 0.681368 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008413 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008413 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011618 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008150 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008949 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006774 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008212 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010670 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006856 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006633 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006633 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009010 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018766 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012886 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011423 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011155 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007448 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011814 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020369 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012761 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011155 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009779 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012302 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008578 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010670 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006856 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009010 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011814 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020369 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012761 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011155 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009779 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018766 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012886 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011423 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011155 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007448 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012302 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008578 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008949 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006774 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008212 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011618 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008150 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008689 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019756 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009549 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009314 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019756 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009549 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009314 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009391 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008604 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008940 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007520 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008234 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015104 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008156 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015104 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008156 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011027 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011027 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020896 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020896 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013617 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013617 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009060 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008689 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019756 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009549 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009314 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019756 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009549 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009314 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015104 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008156 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009391 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008604 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008940 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007520 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008234 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015104 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008156 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020896 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011027 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011027 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013617 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020896 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013617 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009060 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010670 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006856 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009716 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011155 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011611 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009023 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014281 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008543 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009010 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008962 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010676 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012302 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008578 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010862 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007388 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.006645 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017198 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011155 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008897 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006843 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008364 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010670 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006856 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.006645 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017198 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011155 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008897 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008543 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009010 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010676 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012302 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009716 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011155 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008578 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010862 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006843 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014281 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008962 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008364 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011611 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009023 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.006626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7903 % Double Excitation Contribution : 4.2097 % ||T1||/||T2|| : 4.7702 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 | | 0.678760 | | 7 2 | 1 1 | 25 | | 0.678760 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.068836 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047384 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.068836 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1601 % Double Excitation Contribution : 10.8399 % ||T1||/||T2|| : 2.8680 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 | | 0.651549 | | 7 2 | 2 1 | 26 | | 0.651605 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.078224 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.078229 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.067930 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.067935 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.095158 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.069192 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.074844 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.074839 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.069184 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.095152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.188849 Printed all double excitations greater than 0.065848 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= 0.789679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316168 8.603378 2 0.332149 9.038226 3 0.789836 21.492533 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= 0.789836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316167 8.603341 2 0.332147 9.038184 3 0.789835 21.492496 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.686036243028056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2561 % Double Excitation Contribution : 2.7439 % ||T1||/||T2|| : 5.9535 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 | | -0.681364 | | 7 2 | 1 1 | 25 | | 0.681364 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008414 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008414 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011616 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008150 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008947 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006779 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008212 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010668 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006856 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006633 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006633 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009007 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018768 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012900 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011431 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011155 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007456 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011817 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020378 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012768 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011155 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009786 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012299 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008578 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010668 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006856 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009007 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011817 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020378 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012768 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011155 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009786 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018768 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012900 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011431 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011155 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007456 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012299 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008578 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008947 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006779 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008212 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011616 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008150 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008689 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019751 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009549 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009314 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019751 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009549 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009314 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009388 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008600 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008940 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007520 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008233 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015099 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008157 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015099 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008157 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011027 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011027 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020892 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020892 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013616 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013616 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009057 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008689 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019751 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009549 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009314 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019751 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009549 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009314 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015099 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008157 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009388 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008600 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008940 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007520 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008233 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015099 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008157 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020892 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011027 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011027 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013616 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020892 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013616 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009057 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010668 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006856 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009730 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011155 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011604 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014272 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008533 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009007 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008960 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010665 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012299 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008578 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010852 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007386 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017207 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011155 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008907 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006841 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008360 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010668 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006856 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017207 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011155 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008907 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008533 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009007 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010665 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012299 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009730 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011155 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008578 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010852 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006841 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014272 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008960 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008360 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011604 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.006626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7937 % Double Excitation Contribution : 4.2063 % ||T1||/||T2|| : 4.7722 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 | | 0.678762 | | 7 2 | 1 1 | 25 | | 0.678762 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.068737 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047348 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.068737 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1922 % Double Excitation Contribution : 10.8078 % ||T1||/||T2|| : 2.8727 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 | | 0.651662 | | 7 2 | 2 1 | 26 | | 0.651716 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.078148 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.078152 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.067736 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.067740 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.094970 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.068979 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.074738 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.074733 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.068973 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.094964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.188883 Printed all double excitations greater than 0.065750 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= 0.332147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319634 8.697691 2 0.335956 9.141827 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= 0.335956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319609 8.697008 2 0.335931 9.141152 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.139939816364560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2633 % Double Excitation Contribution : 2.7367 % ||T1||/||T2|| : 5.9616 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 | | -0.681159 | | 7 2 | 1 1 | 25 | | 0.681159 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008410 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008410 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011623 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008183 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008939 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006831 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008229 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010613 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006849 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006641 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006641 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008911 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018938 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013170 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011658 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011131 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007617 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011951 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020531 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012943 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011131 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009912 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012228 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008556 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010613 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006849 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008911 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011951 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020531 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012943 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011131 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009912 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018938 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013170 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011658 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011131 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007617 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012228 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008556 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008939 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006831 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008229 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011623 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008183 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008688 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019639 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009538 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009302 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019639 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009538 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009302 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009298 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008487 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008884 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007514 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008198 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014940 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008160 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014940 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008160 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011007 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011007 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020770 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020770 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013599 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013599 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009010 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008688 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019639 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009538 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009302 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019639 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009538 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009302 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014940 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008160 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009298 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008487 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008884 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007514 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008198 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014940 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008160 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020770 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011007 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011007 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013599 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020770 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013599 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009010 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010613 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006849 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010048 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011131 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006777 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011431 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008978 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014114 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008255 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008911 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008932 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010365 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012228 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008556 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010620 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007362 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017409 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011131 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009072 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006788 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008261 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010613 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006849 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017409 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011131 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009072 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008255 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008911 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010365 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012228 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010048 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011131 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006777 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008556 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010620 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006788 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014114 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008932 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008261 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011431 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008978 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.006617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8854 % Double Excitation Contribution : 4.1146 % ||T1||/||T2|| : 4.8274 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 | | 0.678865 | | 7 2 | 1 1 | 25 | | 0.678865 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.065930 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.046651 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065930 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.046651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040569 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319711 8.699777 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319710 8.699761 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.156160626834918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2639 % Double Excitation Contribution : 2.7361 % ||T1||/||T2|| : 5.9622 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 | | -0.681157 | | 7 2 | 1 1 | 25 | | 0.681157 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008410 | | 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008410 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011622 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008183 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008938 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006832 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008228 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010611 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006848 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006641 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006641 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008909 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018941 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013174 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011662 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011131 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007621 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011952 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020533 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012946 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011131 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009915 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012226 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008556 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010611 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006848 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008909 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011952 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020533 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012946 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011131 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009915 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018941 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013174 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011662 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011131 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007621 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012226 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008556 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008938 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006832 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008228 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011622 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008183 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008688 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019635 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009538 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009301 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019635 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009538 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009301 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009295 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008484 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008882 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007513 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008196 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014937 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008160 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014937 | | 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008160 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011005 | | 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006702 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011005 | | 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006702 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020767 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020767 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013598 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013598 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009009 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008688 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019635 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009538 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009301 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019635 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009538 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009301 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014937 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008160 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009295 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008484 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008882 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007513 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008196 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014937 | | 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008160 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020767 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011005 | | 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006702 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011005 | | 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006702 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013598 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020767 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013598 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009009 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010611 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006848 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010053 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011131 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006782 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011424 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008976 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014108 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008248 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008909 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008930 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010360 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012226 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008556 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010615 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007360 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017411 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011131 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009076 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006786 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008257 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010611 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006848 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017411 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011131 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009076 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008248 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008909 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010360 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012226 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010053 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011131 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006782 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008556 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010615 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006786 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014108 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008930 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008257 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011424 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008976 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.006616 ******************************************************************************* -------------------------- 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= 0.799868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2789644754 7.5910095213 2 0.3082220947 8.3871498408 3 0.7274972683 19.7962076804 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.196906490456286 @@ 8 2 -109.167648871168183 @@ 8 3 -108.748373697528521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2847 % Double Excitation Contribution (+/-): 0.1188 % / 0.5965 % ||T1||/||T2|| : 11.7813 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 | | 0.684154 | | 7 2 | 1 1 | 25 | | 0.684154 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004348 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004348 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005723 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004322 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003491 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003491 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005171 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006077 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004481 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009916 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007936 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006759 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004286 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005823 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009916 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004215 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007936 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004994 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006759 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004286 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005171 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006077 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004481 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005723 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004322 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004380 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010119 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004878 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004804 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004279 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004929 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004195 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004322 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003680 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004210 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007474 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004068 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004594 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004520 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003677 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009477 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004105 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004996 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005554 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003392 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004595 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012202 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004317 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004339 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010260 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006745 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004241 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004380 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004279 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010119 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004878 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004804 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007474 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004068 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004929 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004195 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004322 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003680 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004210 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004594 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004520 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003677 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010260 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004996 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005554 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003392 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006745 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009477 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004105 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004595 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012202 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004317 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004339 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004241 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004712 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005460 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003429 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004415 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005733 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006810 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003663 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004450 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004304 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005062 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006215 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004275 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003526 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005446 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003659 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006875 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005998 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004223 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004712 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005460 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003429 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006875 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005998 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003663 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004450 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005062 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006215 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005823 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004215 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004415 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004994 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005733 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004275 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003526 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005446 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006810 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004304 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004223 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.1461 % / 1.0885 % ||T1||/||T2|| : 8.9441 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 | | -0.686140 | | 7 2 | 1 1 | 25 | | 0.686140 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.035367 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024084 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.035367 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3666 % Double Excitation Contribution (+/-): 0.8012 % / 95.8322 % ||T1||/||T2|| : 0.1867 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 | | -0.100237 | | 6 3 | 2 1 | 42 | | -0.038349 | | 7 2 | 2 1 | 26 | | -0.038352 | | 8 1 | 1 3 | 17 | | 0.131935 | | 8 1 | 2 3 | 18 | | 0.047600 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.659983 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.659983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.036696 Printed all double excitations greater than 0.196605 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= 0.727497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279468 7.604700 2 0.308888 8.405268 3 0.729861 19.860516 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= 0.729861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279453 7.604307 2 0.308870 8.404789 3 0.729786 19.858482 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.746085158506872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.1185 % / 0.5955 % ||T1||/||T2|| : 11.7924 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 | | 0.684112 | | 7 2 | 1 1 | 25 | | 0.684112 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004347 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004347 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005715 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004321 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003491 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003491 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005182 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006096 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004492 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009905 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007946 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006766 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004294 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009905 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004202 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007946 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004974 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006766 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004294 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005182 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006096 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004492 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005715 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004321 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004380 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010105 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004877 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004802 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004276 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004921 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004186 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004319 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003679 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004208 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007457 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004068 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004583 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004504 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003676 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009449 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004096 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004996 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005551 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003390 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004566 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012177 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004309 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004333 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010245 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006743 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004236 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004380 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004276 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010105 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004877 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004802 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007457 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004068 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004921 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004186 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004319 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003679 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004208 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004583 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004504 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003676 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010245 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004996 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005551 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003390 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006743 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009449 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004096 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004566 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012177 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004309 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004333 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004236 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004706 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005453 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003428 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004432 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005731 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006789 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003644 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004440 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004298 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005041 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006206 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004274 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003510 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005427 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003654 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006825 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006013 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004213 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004706 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005453 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003428 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006825 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006013 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003644 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004440 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005041 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006206 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004202 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004432 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004974 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005731 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004274 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003510 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005427 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006789 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004298 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004213 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7720 % Double Excitation Contribution (+/-): 0.1457 % / 1.0823 % ||T1||/||T2|| : 8.9683 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 | | -0.686120 | | 7 2 | 1 1 | 25 | | 0.686120 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.035066 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024004 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.035066 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4315 % Double Excitation Contribution (+/-): 0.7962 % / 95.7723 % ||T1||/||T2|| : 0.1885 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 | | -0.101461 | | 6 3 | 2 1 | 42 | | -0.039521 | | 7 2 | 2 1 | 26 | | -0.039521 | | 8 1 | 1 3 | 17 | | 0.132691 | | 8 1 | 2 3 | 18 | | 0.047666 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.659705 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.659705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.037049 Printed all double excitations greater than 0.196539 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= 0.308870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281832 7.669034 2 0.312020 8.490490 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= 0.312020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281818 7.668670 2 0.312004 8.490049 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.163867393244161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2931 % Double Excitation Contribution (+/-): 0.1165 % / 0.5904 % ||T1||/||T2|| : 11.8519 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 | | 0.683918 | | 7 2 | 1 1 | 25 | | 0.683918 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004339 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004339 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005676 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004311 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003493 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003493 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005231 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006170 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004538 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009855 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007973 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006791 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004326 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005586 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009855 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004140 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007973 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004875 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006791 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004326 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005231 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006170 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004538 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005676 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004311 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004378 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010032 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004869 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004791 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004262 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004879 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004139 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004302 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003674 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004193 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007368 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004067 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004514 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004430 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003664 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009315 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004052 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004992 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005533 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003366 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003378 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004427 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012053 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004273 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004297 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010166 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006727 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004215 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004378 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004262 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010032 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004869 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004791 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007368 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004067 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004879 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004139 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004302 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003674 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004193 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004514 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004430 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003664 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010166 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004992 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005533 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003366 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003378 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006727 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009315 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004052 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004427 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012053 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004273 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004297 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004215 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004674 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005416 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003423 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004500 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005723 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006694 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003546 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004389 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004269 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004941 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006162 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004264 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003424 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005326 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003633 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006586 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006067 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004160 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004674 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005416 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003423 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006586 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006067 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003546 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004389 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004941 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006162 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005586 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004140 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004500 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004875 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005723 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004264 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003424 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005326 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006694 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004269 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004160 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8038 % Double Excitation Contribution (+/-): 0.1434 % / 1.0528 % ||T1||/||T2|| : 9.0882 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 | | -0.686032 | | 7 2 | 1 1 | 25 | | 0.686032 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033674 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023664 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033674 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021875 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281960 7.672516 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281959 7.672500 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 -109.193911754801761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2936 % Double Excitation Contribution (+/-): 0.1164 % / 0.5900 % ||T1||/||T2|| : 11.8556 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 | | 0.683912 | | 7 2 | 1 1 | 25 | | 0.683912 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004338 | | 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004338 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005674 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004310 | | 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003493 | | 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003493 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005233 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006172 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004540 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009852 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007973 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006792 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004327 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005574 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009852 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004138 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007973 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004870 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006792 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004327 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005233 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006172 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004540 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005674 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004310 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004378 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010029 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004868 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004791 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004261 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004877 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004136 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004301 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003674 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004192 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007364 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004067 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004509 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004426 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003663 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009309 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004050 | | 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004992 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005531 | | 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003365 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003376 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004422 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012048 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004271 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004295 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010162 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006726 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004213 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004378 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004261 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010029 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004868 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004791 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007364 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004067 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004877 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004136 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004301 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003674 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004192 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004509 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004426 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003663 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010162 | | 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004992 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005531 | | 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003365 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003376 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006726 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009309 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004050 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004422 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012048 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004271 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004295 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004213 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004672 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005415 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003423 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004502 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005723 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006687 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003539 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004387 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004267 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004937 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006160 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004263 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003418 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005320 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003631 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006574 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006068 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004157 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004672 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005415 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003423 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006574 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006068 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003539 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004387 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004937 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006160 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005574 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004138 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004502 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004870 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005723 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004263 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003418 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005320 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006687 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004267 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004157 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003362 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9670813572 Total MP2 energy: -109.4606567858 Total CC2 energy: -109.4706196865 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5729122 | 15.58973 | 125739.699 | 94.12 | | ^1Ag | 2 | 0.6761234 | 18.39825 | 148391.929 | 95.55 | | ^1Ag | 3 | 0.6830940 | 18.58793 | 149921.793 | 96.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5390021 | 14.66699 | 118297.283 | 98.17 | | ^3Ag | 2 | 0.6597624 | 17.95305 | 144801.116 | 98.86 | | ^3Ag | 3 | 0.6678379 | 18.17279 | 146573.478 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4995995 | 13.59480 | 109649.424 | 91.44 | | ^1B3u | 2 | 0.6144743 | 16.72070 | 134861.517 | 96.68 | | ^1B3u | 3 | 0.6329601 | 17.22372 | 138918.678 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4096888 | 11.14820 | 89916.307 | 98.21 | | ^3B3u | 2 | 0.5938002 | 16.15812 | 130324.074 | 98.90 | | ^3B3u | 3 | 0.6311039 | 17.17321 | 138511.288 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4995995 | 13.59480 | 109649.424 | 91.44 | | ^1B2u | 2 | 0.6144743 | 16.72070 | 134861.517 | 96.68 | | ^1B2u | 3 | 0.6329601 | 17.22372 | 138918.678 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4096888 | 11.14820 | 89916.307 | 98.21 | | ^3B2u | 2 | 0.5938002 | 16.15812 | 130324.074 | 98.90 | | ^3B2u | 3 | 0.6311039 | 17.17321 | 138511.288 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6830943 | 18.58794 | 149921.865 | 96.45 | | ^1B1g | 2 | 0.6883326 | 18.73048 | 151071.538 | 96.69 | | ^1B1g | 3 | 0.9652647 | 26.26619 | 211851.101 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6765567 | 18.41004 | 148487.020 | 99.03 | | ^3B1g | 2 | 0.6887378 | 18.74151 | 151160.474 | 98.91 | | ^3B1g | 3 | 0.9606637 | 26.14099 | 210841.311 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3616116 | 9.83995 | 79364.581 | 97.62 | | ^1B1u | 2 | 0.5377821 | 14.63380 | 118029.531 | 97.02 | | ^1B1u | 3 | 0.5841218 | 15.89476 | 128199.917 | 94.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2614835 | 7.11533 | 57388.987 | 99.48 | | ^3B1u | 2 | 0.3025632 | 8.23316 | 66404.952 | 99.44 | | ^3B1u | 3 | 0.5671281 | 15.43234 | 124470.228 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3172343 | 8.63239 | 69624.891 | 94.98 | | ^1B2g | 2 | 0.6537322 | 17.78896 | 143477.623 | 96.38 | | ^1B2g | 3 | 0.7589762 | 20.65279 | 166576.028 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2738175 | 7.45095 | 60096.002 | 98.72 | | ^3B2g | 2 | 0.6410822 | 17.44474 | 140701.289 | 98.87 | | ^3B2g | 3 | 0.7509848 | 20.43534 | 164822.115 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3172343 | 8.63239 | 69624.891 | 94.98 | | ^1B3g | 2 | 0.6537322 | 17.78896 | 143477.623 | 96.38 | | ^1B3g | 3 | 0.7589762 | 20.65279 | 166576.028 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2738175 | 7.45095 | 60096.002 | 98.72 | | ^3B3g | 2 | 0.6410822 | 17.44474 | 140701.289 | 98.87 | | ^3B3g | 3 | 0.7509848 | 20.43534 | 164822.115 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3400137 | 9.25224 | 74624.377 | 97.99 | | ^1Au | 2 | 0.3616116 | 9.83995 | 79364.582 | 97.62 | | ^1Au | 3 | 0.8224027 | 22.37871 | 180496.520 | 95.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3025628 | 8.23315 | 66404.857 | 99.44 | | ^3Au | 2 | 0.3388766 | 9.22130 | 74374.813 | 99.27 | | ^3Au | 3 | 0.8155208 | 22.19145 | 178986.129 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8977074579 2 ^1Ag -108.7944963048 3 ^1Ag -108.7875257312 1 ^3Ag -108.9316175993 2 ^3Ag -108.8108572490 3 ^3Ag -108.8027817742 1 ^1B3u -108.9710201457 2 ^1B3u -108.8561453984 3 ^1B3u -108.8376596109 1 ^3B3u -109.0609308438 2 ^3B3u -108.8768195096 3 ^3B3u -108.8395158164 1 ^1B2u -108.9710201457 2 ^1B2u -108.8561453984 3 ^1B2u -108.8376596109 1 ^3B2u -109.0609308438 2 ^3B2u -108.8768195096 3 ^3B2u -108.8395158164 1 ^1B1g -108.7875253998 2 ^1B1g -108.7822871075 3 ^1B1g -108.5053550355 1 ^3B1g -108.7940630358 2 ^3B1g -108.7818818814 3 ^3B1g -108.5099559804 1 ^1B1u -109.1090080472 2 ^1B1u -108.9328375667 3 ^1B1u -108.8864978778 1 ^3B1u -109.2091362208 2 ^3B1u -109.1680564602 3 ^3B1u -108.9034915940 1 ^1B2g -109.1533853382 2 ^1B2g -108.8168875303 3 ^1B2g -108.7116434486 1 ^3B2g -109.1968021532 2 ^3B2g -108.8295374376 3 ^3B2g -108.7196348651 1 ^1B3g -109.1533853382 2 ^1B3g -108.8168875303 3 ^1B3g -108.7116434486 1 ^3B3g -109.1968021532 2 ^3B3g -108.8295374376 3 ^3B3g -108.7196348651 1 ^1Au -109.1306060033 2 ^1Au -109.1090080424 3 ^1Au -108.6482170225 1 ^3Au -109.1680568922 2 ^3Au -109.1317430988 3 ^3Au -108.6550988679 Total SCF energy: -108.9670813572 Total RSTAR energy: -109.4706196865 Total CCSD energy: -109.4502265954 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5821643 | 15.84150 | 127770.291 | 93.55 | | ^1Ag | 2 | 0.6605142 | 17.97351 | 144966.104 | 59.23 | | ^1Ag | 3 | 0.6628177 | 18.03619 | 145471.661 | 93.76 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5462298 | 14.86367 | 119883.582 | 98.43 | | ^3Ag | 2 | 0.6486908 | 17.65177 | 142371.174 | 98.79 | | ^3Ag | 3 | 0.6680312 | 18.17805 | 146615.899 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4855655 | 13.21291 | 106569.302 | 83.68 | | ^1B3u | 2 | 0.6026077 | 16.39779 | 132257.111 | 95.96 | | ^1B3u | 3 | 0.6397577 | 17.40869 | 140410.584 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4037296 | 10.98604 | 88608.407 | 97.82 | | ^3B3u | 2 | 0.5834524 | 15.87655 | 128053.008 | 98.91 | | ^3B3u | 3 | 0.6304277 | 17.15481 | 138362.878 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4855655 | 13.21291 | 106569.302 | 83.68 | | ^1B2u | 2 | 0.6026077 | 16.39779 | 132257.111 | 95.96 | | ^1B2u | 3 | 0.6397577 | 17.40869 | 140410.584 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4037296 | 10.98604 | 88608.407 | 97.82 | | ^3B2u | 2 | 0.5834524 | 15.87655 | 128053.008 | 98.91 | | ^3B2u | 3 | 0.6304277 | 17.15481 | 138362.878 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6628176 | 18.03618 | 145471.646 | 92.03 | | ^1B1g | 2 | 0.6707757 | 18.25274 | 147218.255 | 94.18 | | ^1B1g | 3 | 0.7735169 | 21.04847 | 169767.342 | 2.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6575297 | 17.89229 | 144311.086 | 94.55 | | ^3B1g | 2 | 0.6686458 | 18.19478 | 146750.794 | 97.35 | | ^3B1g | 3 | 0.6778271 | 18.44461 | 148765.847 | 38.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3414586 | 9.29156 | 74941.506 | 96.33 | | ^1B1u | 2 | 0.5367304 | 14.60518 | 117798.711 | 96.27 | | ^1B1u | 3 | 0.5969014 | 16.24251 | 131004.717 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2360585 | 6.42348 | 51808.855 | 99.41 | | ^3B1u | 2 | 0.2828265 | 7.69610 | 62073.249 | 99.36 | | ^3B1u | 3 | 0.5751544 | 15.65075 | 126231.790 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3155131 | 8.58555 | 69247.118 | 94.21 | | ^1B2g | 2 | 0.6420416 | 17.47084 | 140911.845 | 95.45 | | ^1B2g | 3 | 0.7622352 | 20.74148 | 167291.295 | 93.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2683902 | 7.30327 | 58904.844 | 98.72 | | ^3B2g | 2 | 0.6293836 | 17.12640 | 138133.734 | 98.71 | | ^3B2g | 3 | 0.7456556 | 20.29032 | 163652.487 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3155131 | 8.58555 | 69247.118 | 94.21 | | ^1B3g | 2 | 0.6420416 | 17.47084 | 140911.845 | 95.45 | | ^1B3g | 3 | 0.7622352 | 20.74148 | 167291.295 | 93.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2683902 | 7.30327 | 58904.844 | 98.72 | | ^3B3g | 2 | 0.6293836 | 17.12640 | 138133.734 | 98.71 | | ^3B3g | 3 | 0.7456556 | 20.29032 | 163652.487 | 97.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3236855 | 8.80793 | 71040.745 | 97.39 | | ^1Au | 2 | 0.3414589 | 9.29157 | 74941.559 | 96.33 | | ^1Au | 3 | 0.8059289 | 21.93044 | 176880.936 | 92.98 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2828262 | 7.69609 | 62073.170 | 99.36 | | ^3Au | 2 | 0.3171898 | 8.63117 | 69615.113 | 98.98 | | ^3Au | 3 | 0.7998678 | 21.76551 | 175550.695 | 98.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8680623067 2 ^1Ag -108.7897124179 3 ^1Ag -108.7874089339 1 ^3Ag -108.9039967982 2 ^3Ag -108.8015357901 3 ^3Ag -108.7821953996 1 ^1B3u -108.9646611245 2 ^1B3u -108.8476188535 3 ^1B3u -108.8104688946 1 ^3B3u -109.0464969841 2 ^3B3u -108.8667741571 3 ^3B3u -108.8197989318 1 ^1B2u -108.9646611245 2 ^1B2u -108.8476188535 3 ^1B2u -108.8104688946 1 ^3B2u -109.0464969841 2 ^3B2u -108.8667741571 3 ^3B2u -108.8197989318 1 ^1B1g -108.7874090005 2 ^1B1g -108.7794508621 3 ^1B1g -108.6767096609 1 ^3B1g -108.7926968998 2 ^3B1g -108.7815807709 3 ^3B1g -108.7723995141 1 ^1B1u -109.1087679653 2 ^1B1u -108.9134961710 3 ^1B1u -108.8533251776 1 ^3B1u -109.2141680811 2 ^3B1u -109.1674000614 3 ^3B1u -108.8750722350 1 ^1B2g -109.1347135073 2 ^1B2g -108.8081849823 3 ^1B2g -108.6879913630 1 ^3B2g -109.1818363770 2 ^3B2g -108.8208429898 3 ^3B2g -108.7045709918 1 ^1B3g -109.1347135073 2 ^1B3g -108.8081849823 3 ^1B3g -108.6879913630 1 ^3B3g -109.1818363770 2 ^3B3g -108.8208429898 3 ^3B3g -108.7045709918 1 ^1Au -109.1265411407 2 ^1Au -109.1087677254 3 ^1Au -108.6442977434 1 ^3Au -109.1674004181 2 ^3Au -109.1330367967 3 ^3Au -108.6503587674 Total SCF energy: -108.9670813572 Total RSTAR energy: -109.4502265954 Total CC3 energy: -109.4758709659 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5695400 | 15.49797 | 124999.581 | 61.82 | | ^1Ag | 2 | 0.5819654 | 15.83608 | 127726.643 | 49.83 | | ^1Ag | 3 | 0.6450668 | 17.55316 | 141575.797 | 68.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5396708 | 14.68519 | 118444.053 | 97.96 | | ^3Ag | 2 | 0.6370076 | 17.33386 | 139807.012 | 98.15 | | ^3Ag | 3 | 0.6608674 | 17.98312 | 145043.627 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4700937 | 12.79190 | 103173.634 | 71.07 | | ^1B3u | 2 | 0.5885782 | 16.01603 | 129177.989 | 94.78 | | ^1B3u | 3 | 0.6297725 | 17.13698 | 138219.088 | 85.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4004980 | 10.89810 | 87899.140 | 96.58 | | ^3B3u | 2 | 0.5712067 | 15.54332 | 125365.376 | 97.89 | | ^3B3u | 3 | 0.5723520 | 15.57449 | 125616.744 | 63.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4700937 | 12.79190 | 103173.634 | 71.07 | | ^1B2u | 2 | 0.5885782 | 16.01603 | 129177.989 | 94.78 | | ^1B2u | 3 | 0.6297725 | 17.13698 | 138219.088 | 85.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4004980 | 10.89810 | 87899.140 | 96.58 | | ^3B2u | 2 | 0.5712067 | 15.54332 | 125365.376 | 97.89 | | ^3B2u | 3 | 0.5723520 | 15.57449 | 125616.744 | 63.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6450649 | 17.55311 | 141575.374 | 55.41 | | ^1B1g | 2 | 0.6511440 | 17.71853 | 142909.590 | 27.86 | | ^1B1g | 3 | 0.6549509 | 17.82212 | 143745.113 | 88.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5801557 | 15.78684 | 127329.456 | 3.95 | | ^3B1g | 2 | 0.6194434 | 16.85591 | 135952.111 | 9.26 | | ^3B1g | 3 | 0.6347850 | 17.27338 | 139319.204 | 42.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3359302 | 9.14113 | 73728.163 | 95.88 | | ^1B1u | 2 | 0.5052332 | 13.74809 | 110885.869 | 95.86 | | ^1B1u | 3 | 0.5892523 | 16.03437 | 129325.935 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2378095 | 6.47113 | 52193.147 | 99.34 | | ^3B1u | 2 | 0.2819588 | 7.67249 | 61882.806 | 99.29 | | ^3B1u | 3 | 0.5676747 | 15.44721 | 124590.184 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3126755 | 8.50833 | 68624.330 | 92.61 | | ^1B2g | 2 | 0.6275453 | 17.07638 | 137730.275 | 94.01 | | ^1B2g | 3 | 0.7505060 | 20.42231 | 164717.033 | 78.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2662883 | 7.24607 | 58443.518 | 98.41 | | ^3B2g | 2 | 0.6161167 | 16.76539 | 135221.981 | 98.24 | | ^3B2g | 3 | 0.7183171 | 19.54640 | 157652.369 | 45.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3126755 | 8.50833 | 68624.330 | 92.61 | | ^1B3g | 2 | 0.6275453 | 17.07638 | 137730.275 | 94.01 | | ^1B3g | 3 | 0.7505060 | 20.42231 | 164717.033 | 78.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2662883 | 7.24607 | 58443.518 | 98.41 | | ^3B3g | 2 | 0.6161167 | 16.76539 | 135221.981 | 98.24 | | ^3B3g | 3 | 0.7183171 | 19.54640 | 157652.369 | 45.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3197103 | 8.69976 | 70168.308 | 97.26 | | ^1Au | 2 | 0.3359311 | 9.14115 | 73728.365 | 95.89 | | ^1Au | 3 | 0.7898347 | 21.49250 | 173348.683 | 89.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2819592 | 7.67250 | 61882.893 | 99.29 | | ^3Au | 2 | 0.3120036 | 8.49005 | 68476.868 | 98.80 | | ^3Au | 3 | 0.7297858 | 19.85848 | 160169.470 | 3.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9063309609 2 ^1Ag -108.8939055534 3 ^1Ag -108.8308041647 1 ^3Ag -108.9362001474 2 ^3Ag -108.8388633435 3 ^3Ag -108.8150035669 1 ^1B3u -109.0057772975 2 ^1B3u -108.8872927346 3 ^1B3u -108.8460984575 1 ^3B3u -109.0753730107 2 ^3B3u -108.9046642781 3 ^3B3u -108.9035189593 1 ^1B2u -109.0057772975 2 ^1B2u -108.8872927346 3 ^1B2u -108.8460984575 1 ^3B2u -109.0753730107 2 ^3B2u -108.9046642781 3 ^3B2u -108.9035189593 1 ^1B1g -108.8308060929 2 ^1B1g -108.8247269564 3 ^1B1g -108.8209200353 1 ^3B1g -108.8957152698 2 ^3B1g -108.8564275647 3 ^3B1g -108.8410859612 1 ^1B1u -109.1399407359 2 ^1B1u -108.9706377664 3 ^1B1u -108.8866186451 1 ^3B1u -109.2380614863 2 ^3B1u -109.1939121541 3 ^3B1u -108.9081963128 1 ^1B2g -109.1631955084 2 ^1B2g -108.8483256533 3 ^1B2g -108.7253649328 1 ^3B2g -109.2095827019 2 ^3B2g -108.8597542795 3 ^3B2g -108.7575539125 1 ^1B3g -109.1631955084 2 ^1B3g -108.8483256533 3 ^1B3g -108.7253649328 1 ^3B3g -109.2095827019 2 ^3B3g -108.8597542795 3 ^3B3g -108.7575539125 1 ^1Au -109.1561606268 2 ^1Au -109.1399398164 3 ^1Au -108.6860362430 1 ^3Au -109.1939117548 2 ^3Au -109.1638673932 3 ^3Au -108.7460851585 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 137971.170 65611.417 Date and time (Linux) : Thu Jan 23 17:04:33 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 38 hours 19 minutes 35 seconds Total wall time used in DALTON: 18 hours 13 minutes 33 seconds Date and time (Linux) : Thu Jan 23 17:04:33 2020 Host name : nazare087.cluster