************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 13:55:49 2020 Host name : nazare121 * 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 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.65000000 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 1.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 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: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.351261 0.000000 1.000000 0.000000 IC 21.351261 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23669.75 MHz ( 0.789538 cm-1) @ Nuclear repulsion energy : 14.848484848485 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.15 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 3.42 seconds Total CPU time used in HERMIT: 3.79 seconds Total wall time used in HERMIT: 0.99 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 -15.668557 -1.133329 -0.547862 Huckel EHT eigenvalues for symmetry : 2 -0.565228 Huckel EHT eigenvalues for symmetry : 3 -0.565228 Huckel EHT eigenvalues for symmetry : 5 -15.669023 -0.884618 -0.374211 Huckel EHT eigenvalues for symmetry : 6 -0.452172 Huckel EHT eigenvalues for symmetry : 7 -0.452172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 13:55:50 2020 Host name : nazare121 Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.427252259 1.47D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009992 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.517488400 2.55D-01 -9.02D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012141 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.521181662 6.32D-02 -3.69D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011591 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.521607077 1.18D-02 -4.25D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011190 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.521625559 2.06D-03 -1.85D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011177 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.521626043 5.13D-04 -4.84D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011151 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.521626064 7.80D-05 -2.14D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.521626065 9.40D-06 -7.89D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.521626065 1.03D-06 -1.17D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011157 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 10 -108.521626065 2.92D-07 -1.28D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -108.521626064995 2.92D-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 -15.81793965 -1.15558754 -0.53724467 0.26337110 0.42331017 0.79386370 1.14753249 1.20829907 1.49284919 2.43870835 2.48366305 2.92532282 2.98461517 3.21013537 3.83760838 6.49204359 6.90067507 7.06327025 7.10794086 8.64387470 8.67703479 8.87993866 9.15216502 2 B3u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678 2.58806660 3.10770083 3.15758851 6.77121861 7.06230283 8.58562743 8.70249432 8.77075238 9.16482513 10.80583059 25.84629854 3 B2u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678 2.58806660 3.10770083 3.15758851 6.77121861 7.06230283 8.58562743 8.70249432 8.77075238 9.16482513 10.80583059 25.84629854 4 B1g 0.79386370 2.43870835 2.92532282 6.90067507 7.10794086 8.67703479 8.87993866 10.56796583 5 B1u -15.81748187 -0.94311594 0.11513847 0.34662357 0.55351509 1.00182563 1.22507069 1.38673675 2.23047557 2.92943691 3.03887016 3.11392172 3.12694361 3.89802973 4.77421320 6.72919188 7.11720205 7.40338983 7.87342833 8.69807084 8.94624585 9.17648027 6 B2g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778 3.14266577 3.21642597 3.72794705 7.17498259 7.74321440 8.61580812 8.76654089 9.43294969 9.64780982 12.36909007 25.98059187 7 B3g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778 3.14266577 3.21642597 3.72794705 7.17498259 7.74321440 8.61580812 8.76654089 9.43294969 9.64780982 12.36909007 25.98059187 8 Au 1.00182563 2.92943691 3.11392172 7.11720205 7.40338983 8.94624585 9.17648027 10.96279890 E(LUMO) : -0.05663931 au (symmetry 7) - E(HOMO) : -0.44541482 au (symmetry 2) ------------------------------------------ gap : 0.38877551 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.640 0.337 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.521626064995 @ Nuclear repulsion: 14.848484848485 @ Electronic energy: -123.370110913480 @ Final gradient norm: 0.000000291626 Date and time (Linux) : Fri Jan 24 13:55:50 2020 Host name : nazare121 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0054 0.0036 0.0914 -0.0220 -0.0000 -0.2417 2 N :s 0.0044 0.6603 0.1760 0.0852 -0.0673 -0.0000 -1.4368 3 N :s 0.0016 0.0058 -0.0002 -0.7835 0.1655 0.0000 2.0538 4 N :s -0.0060 -0.0024 -0.0005 -0.2601 0.1109 0.0000 -1.7019 5 N :s -0.0026 -0.0459 0.0851 3.2435 -0.4066 0.0000 -3.8538 6 N :pz -0.0084 -0.0889 0.6544 -0.0866 -0.2360 -0.0000 -0.0808 7 N :pz 0.0046 0.0007 -0.0086 0.1222 0.9093 0.0000 -0.0008 8 N :pz 0.0052 -0.0024 -0.0019 -0.5549 -3.9345 -0.0000 0.0716 9 N :pz 0.0020 0.0102 -0.0097 0.2350 1.4908 -0.0000 0.1984 10 N :dxx -0.0007 0.0017 0.0007 -0.0291 0.0025 0.0818 0.0787 11 N :dyy -0.0007 0.0017 0.0007 -0.0291 0.0025 -0.0818 0.0787 12 N :dzz -0.0008 0.0026 -0.0018 -0.0333 0.0210 0.0000 0.0605 13 N :dxx 0.0020 -0.0054 0.0011 -0.0592 0.0267 -0.3682 0.1285 14 N :dyy 0.0020 -0.0054 0.0011 -0.0592 0.0267 0.3682 0.1285 15 N :dzz 0.0028 -0.0002 -0.0056 -0.0435 -0.0479 -0.0000 0.1815 16 N :dxx 0.0005 -0.0012 -0.0022 -0.5773 0.1266 0.3703 1.3518 17 N :dyy 0.0005 -0.0012 -0.0022 -0.5773 0.1266 -0.3703 1.3518 18 N :dzz 0.0004 0.0073 -0.0179 -0.5871 0.1518 0.0000 1.1261 19 N :fxxz -0.0002 -0.0000 0.0001 0.0034 0.0260 0.0001 -0.0007 20 N :fyyz -0.0002 -0.0000 0.0001 0.0034 0.0260 -0.0001 -0.0007 21 N :fzzz -0.0002 -0.0002 0.0002 0.0034 0.0241 -0.0000 0.0007 22 N :fxxz -0.0002 0.0009 -0.0012 0.0569 0.4240 -0.0053 -0.0027 23 N :fyyz -0.0002 0.0009 -0.0012 0.0569 0.4240 0.0053 -0.0027 24 N :fzzz -0.0003 -0.0011 0.0011 0.0597 0.4215 0.0000 -0.0070 25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 0.0346 0.0248 26 N :g500 -0.0004 0.0010 0.0001 -0.0169 0.0005 0.0000 0.0496 27 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 0.0344 0.0412 28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 -0.0346 0.0248 29 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 -0.0344 0.0412 30 N :g500 -0.0003 0.0006 -0.0004 -0.0103 0.0097 0.0000 0.0196 Orbital 8 9 10 11 12 13 1 N :s 0.0286 0.0404 0.0000 0.0862 0.0000 0.4114 2 N :s 0.2937 0.2716 0.0000 0.0237 0.0000 0.9885 3 N :s -0.2685 -0.3368 0.0000 -1.2840 -0.0000 -4.9893 4 N :s 0.8680 0.6257 -0.0000 2.3202 -0.0000 7.6883 5 N :s -0.1913 0.1241 -0.0000 0.4144 -0.0000 2.9661 6 N :pz 0.0868 -0.8082 -0.0000 0.5012 0.0000 -0.2435 7 N :pz 1.0910 -2.3944 0.0000 -0.4280 -0.0000 0.3505 8 N :pz -4.7249 9.5690 -0.0000 1.5775 -0.0000 -1.6199 9 N :pz 1.0447 -0.8429 0.0000 -0.1180 0.0000 0.1388 10 N :dxx 0.0270 0.0080 -0.0093 0.0145 -0.1828 -0.1731 11 N :dyy 0.0270 0.0080 0.0093 0.0145 0.1828 -0.1731 12 N :dzz -0.0695 -0.0617 0.0000 -0.1406 -0.0000 -0.1444 13 N :dxx -0.1526 -0.1230 0.0422 -0.4700 1.2817 -0.2716 14 N :dyy -0.1526 -0.1230 -0.0422 -0.4700 -1.2817 -0.2716 15 N :dzz 0.2099 0.2369 -0.0000 0.6546 0.0000 -0.5281 16 N :dxx 0.1937 -0.0877 -0.0491 -0.1187 -0.2924 -1.4130 17 N :dyy 0.1937 -0.0877 0.0491 -0.1187 0.2924 -1.4130 18 N :dzz -0.5629 -0.2785 0.0000 -0.5659 -0.0000 -1.3300 19 N :fxxz 0.0273 -0.0619 0.0377 -0.0238 0.0005 0.0181 20 N :fyyz 0.0273 -0.0619 -0.0377 -0.0238 -0.0005 0.0181 21 N :fzzz 0.0292 -0.0571 -0.0000 -0.0141 0.0000 0.0112 22 N :fxxz 0.5138 -1.0770 -0.3473 -0.1660 -0.0099 0.1907 23 N :fyyz 0.5138 -1.0770 0.3473 -0.1660 0.0099 0.1907 24 N :fzzz 0.4894 -1.1109 0.0000 -0.3631 0.0000 0.2884 25 N :g500 0.0096 0.0047 -0.0044 0.0107 -0.0880 -0.0568 26 N :g500 0.0192 0.0093 -0.0000 0.0213 -0.0000 -0.1137 27 N :g500 -0.0155 -0.0161 0.0006 -0.0415 -0.0863 -0.0986 28 N :g500 0.0096 0.0047 0.0044 0.0107 0.0880 -0.0568 29 N :g500 -0.0155 -0.0161 -0.0006 -0.0415 0.0863 -0.0986 30 N :g500 -0.0229 -0.0290 0.0000 -0.0595 -0.0000 -0.0472 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367 2 N :px 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754 3 N :px -0.0636 3.5770 -0.1102 9.5249 1.7258 0.0000 -6.8768 4 N :px 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196 5 N :dxz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 -0.0000 -0.2287 6 N :dxz -0.0022 0.0722 0.5925 -0.0667 1.2430 0.0000 1.6745 7 N :dxz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254 8 N :fxxx 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580 9 N :fxyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580 10 N :fxzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534 11 N :fxxx 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536 12 N :fxyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536 13 N :fxzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710 14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133 15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133 16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079 Orbital 8 9 10 11 1 N :px 0.4819 0.2275 0.0000 -4.1960 2 N :px -1.3904 -0.2216 0.0000 0.6084 3 N :px 6.1853 0.5185 -0.0000 5.3767 4 N :px -0.5470 -0.0969 -0.0000 0.8438 5 N :dxz -0.2199 0.3109 0.0000 0.0634 6 N :dxz 1.5720 -1.1584 -0.0000 -0.2838 7 N :dxz -0.3528 0.0664 0.0000 0.0241 8 N :fxxx -0.0510 -0.0125 -0.0024 0.1358 9 N :fxyy -0.0510 -0.0125 0.0073 0.1358 10 N :fxzz -0.0675 0.0019 -0.0000 0.1294 11 N :fxxx -0.9525 -0.0714 -0.0020 -0.5263 12 N :fxyy -0.9525 -0.0714 0.0059 -0.5263 13 N :fxzz -0.7231 -0.1292 0.0000 -0.5145 14 N :g500 -0.1093 0.2811 -0.1439 0.0403 15 N :g500 -0.1093 0.2811 0.4316 0.0403 16 N :g500 -0.0968 -0.0824 0.0000 0.0168 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367 2 N :py 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754 3 N :py -0.0636 3.5770 -0.1102 9.5249 1.7258 -0.0000 -6.8768 4 N :py 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196 5 N :dyz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 0.0000 -0.2287 6 N :dyz -0.0022 0.0722 0.5925 -0.0667 1.2430 -0.0000 1.6745 7 N :dyz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254 8 N :fxxy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580 9 N :fyyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580 10 N :fyzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534 11 N :fxxy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536 12 N :fyyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536 13 N :fyzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710 14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133 15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133 16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079 Orbital 8 9 10 11 1 N :py 0.4819 0.2275 -0.0000 -4.1960 2 N :py -1.3904 -0.2216 -0.0000 0.6084 3 N :py 6.1853 0.5185 0.0000 5.3767 4 N :py -0.5470 -0.0969 0.0000 0.8438 5 N :dyz -0.2199 0.3109 0.0000 0.0634 6 N :dyz 1.5720 -1.1584 -0.0000 -0.2838 7 N :dyz -0.3528 0.0664 0.0000 0.0241 8 N :fxxy -0.0510 -0.0125 0.0073 0.1358 9 N :fyyy -0.0510 -0.0125 -0.0024 0.1358 10 N :fyzz -0.0675 0.0019 -0.0000 0.1294 11 N :fxxy -0.9525 -0.0714 0.0059 -0.5263 12 N :fyyy -0.9525 -0.0714 -0.0020 -0.5263 13 N :fyzz -0.7231 -0.1292 -0.0000 -0.5145 14 N :g500 -0.1093 0.2811 0.4316 0.0403 15 N :g500 -0.1093 0.2811 -0.1439 0.0403 16 N :g500 -0.0968 -0.0824 0.0000 0.0168 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1635 0.0187 -0.3655 -0.1564 0.0000 -0.0176 2.4167 2 N :dxy -0.7365 -0.0845 2.5634 0.7041 -0.0000 0.0216 -8.7967 3 N :dxy 0.7407 0.0981 -0.5847 -0.0608 0.0000 -0.0320 0.7046 4 N :fxyz 0.0003 -0.0753 0.0010 0.0344 -0.0000 0.8210 0.0131 5 N :fxyz -0.0106 0.6947 -0.0199 0.0375 0.0000 -0.3390 0.0031 6 N :g500 0.0693 0.0089 -0.1761 -0.1501 0.2041 0.0057 0.8774 7 N :g500 0.0693 0.0089 -0.1761 -0.1501 -0.2041 0.0057 0.8774 8 N :g500 0.0689 -0.0013 -0.1725 0.3800 0.0000 -0.0332 0.9041 Orbital 8 1 N :dxy -2.3947 2 N :dxy 14.3186 3 N :dxy -0.7788 6 N :g500 -1.5804 7 N :g500 -1.5804 8 N :g500 -1.6040 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0027 0.0086 0.0669 0.0718 0.0000 0.1808 2 N :s 0.0039 0.7175 -0.2654 0.1706 0.0997 0.0000 1.0657 3 N :s 0.0016 0.0161 -0.0774 -0.5590 -0.8552 0.0000 -1.5941 4 N :s -0.0054 0.0049 0.0381 -0.1878 -1.5668 -0.0000 1.1830 5 N :s -0.0027 -0.0291 -0.3606 1.9960 9.4206 0.0000 2.6944 6 N :pz -0.0081 0.1519 0.6676 -0.4459 0.1961 0.0000 0.5763 7 N :pz 0.0052 -0.0034 0.1027 0.3346 -0.5285 -0.0000 0.6395 8 N :pz 0.0028 -0.0067 -0.4870 -1.5511 2.3680 0.0000 -2.7699 9 N :pz 0.0020 -0.0124 0.6967 1.1249 -3.7155 -0.0000 0.7277 10 N :dxx -0.0006 0.0023 -0.0034 -0.0175 -0.0334 0.0801 -0.0427 11 N :dyy -0.0006 0.0023 -0.0034 -0.0175 -0.0334 -0.0801 -0.0427 12 N :dzz -0.0008 0.0019 -0.0047 -0.0293 -0.0141 0.0000 -0.0741 13 N :dxx 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 -0.3554 -0.1706 14 N :dyy 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 0.3554 -0.1706 15 N :dzz 0.0028 -0.0057 0.0147 0.0009 -0.1505 0.0000 -0.0138 16 N :dxx 0.0005 0.0042 -0.0350 -0.3839 -0.9428 0.4349 -0.9099 17 N :dyy 0.0005 0.0042 -0.0350 -0.3839 -0.9428 -0.4349 -0.9099 18 N :dzz 0.0008 0.0011 -0.0620 -0.5918 -0.6612 -0.0000 -1.5434 19 N :fxxz -0.0002 0.0000 0.0040 0.0126 -0.0154 -0.0011 0.0249 20 N :fyyz -0.0002 0.0000 0.0040 0.0126 -0.0154 0.0011 0.0249 21 N :fzzz -0.0002 0.0001 0.0024 0.0090 -0.0105 -0.0000 0.0158 22 N :fxxz 0.0000 0.0001 0.0524 0.1606 -0.2327 0.0086 0.3183 23 N :fyyz 0.0000 0.0001 0.0524 0.1606 -0.2327 -0.0086 0.3183 24 N :fzzz -0.0001 0.0004 0.0568 0.1871 -0.2712 -0.0000 0.3761 25 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 0.0329 -0.0130 26 N :g500 -0.0003 0.0010 -0.0011 -0.0095 -0.0227 0.0000 -0.0260 27 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 0.0329 -0.0336 28 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 -0.0329 -0.0130 29 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 -0.0329 -0.0336 30 N :g500 -0.0003 0.0005 -0.0019 -0.0098 -0.0015 0.0000 -0.0247 Orbital 8 9 10 11 12 1 N :s 0.1516 0.0429 0.0000 0.2835 0.0000 2 N :s 0.9108 0.2588 0.0000 0.6148 0.0000 3 N :s -1.6569 -1.1352 -0.0000 -3.6742 0.0000 4 N :s -0.1984 0.8236 0.0000 5.4959 -0.0000 5 N :s 9.8011 0.6829 -0.0000 1.9753 -0.0000 6 N :pz -0.3725 -0.2699 0.0000 -0.4099 0.0000 7 N :pz -0.6282 -4.0999 -0.0000 0.7795 0.0000 8 N :pz 2.7536 16.6953 -0.0000 -3.7743 -0.0000 9 N :pz -3.2447 -0.0636 0.0000 0.7333 0.0000 10 N :dxx -0.0721 0.0005 -0.1190 -0.0997 -0.1116 11 N :dyy -0.0721 0.0005 0.1190 -0.0997 0.1116 12 N :dzz -0.0057 -0.0514 -0.0000 -0.1393 -0.0000 13 N :dxx -0.0250 -0.1638 0.8670 -0.4188 0.8296 14 N :dyy -0.0250 -0.1638 -0.8670 -0.4188 -0.8296 15 N :dzz -0.3146 0.0135 -0.0000 0.0113 0.0000 16 N :dxx -1.6482 -0.4209 -0.2019 -0.9508 -0.3029 17 N :dyy -1.6482 -0.4209 0.2019 -0.9508 0.3029 18 N :dzz -0.4382 -2.0298 0.0000 -1.4476 0.0000 19 N :fxxz -0.0218 -0.0866 0.0237 0.0464 -0.0261 20 N :fyyz -0.0218 -0.0866 -0.0237 0.0464 0.0261 21 N :fzzz -0.0105 -0.0707 0.0000 0.0353 0.0000 22 N :fxxz -0.2906 -1.6360 -0.2697 0.5903 0.3075 23 N :fyyz -0.2906 -1.6360 0.2697 0.5903 -0.3075 24 N :fzzz -0.3645 -1.8056 0.0000 0.6831 0.0000 25 N :g500 -0.0238 -0.0031 -0.0562 -0.0302 -0.0530 26 N :g500 -0.0476 -0.0063 0.0000 -0.0605 -0.0000 27 N :g500 -0.0337 -0.0237 -0.0623 -0.0739 -0.0468 28 N :g500 -0.0238 -0.0031 0.0562 -0.0302 0.0530 29 N :g500 -0.0337 -0.0237 0.0623 -0.0739 0.0468 30 N :g500 -0.0001 -0.0117 -0.0000 -0.0504 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6785 -0.3952 -0.2929 -0.6903 0.0000 -0.0793 -0.7523 2 N :px 0.0453 0.9148 -0.8089 -2.5558 -0.0000 0.5395 2.4690 3 N :px -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240 4 N :px 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526 5 N :dxz 0.0001 -0.0053 0.1418 -0.0597 -0.0000 -0.2214 0.0400 6 N :dxz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520 7 N :dxz 0.0117 -0.0226 1.1577 -0.5296 -0.0000 -0.8574 0.2698 8 N :fxxx 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842 9 N :fxyy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842 10 N :fxzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852 11 N :fxxx 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877 12 N :fxyy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877 13 N :fxzz 0.0229 0.4213 -0.3695 -1.1619 -0.0000 0.2741 1.4495 14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156 15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156 16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217 Orbital 8 9 10 1 N :px 0.0833 0.0000 0.7354 2 N :px 0.7134 -0.0000 -0.1540 3 N :px -2.7298 -0.0000 -0.8602 4 N :px -0.1282 -0.0000 -0.2585 5 N :dxz 0.0736 0.0000 0.5100 6 N :dxz -0.5117 -0.0000 -2.1211 7 N :dxz 1.0424 0.0000 0.3842 8 N :fxxx -0.0000 0.0051 0.0267 9 N :fxyy -0.0000 -0.0152 0.0267 10 N :fxzz 0.0599 -0.0000 -0.1775 11 N :fxxx 0.4508 0.0005 0.0766 12 N :fxyy 0.4508 -0.0015 0.0766 13 N :fxzz -0.3934 0.0000 0.0171 14 N :g500 0.0348 -0.1447 0.0635 15 N :g500 0.0348 0.4341 0.0635 16 N :g500 0.0109 0.0000 0.4201 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6785 -0.3952 -0.2929 -0.6903 -0.0000 -0.0793 -0.7523 2 N :py 0.0453 0.9148 -0.8089 -2.5558 0.0000 0.5395 2.4690 3 N :py -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240 4 N :py 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526 5 N :dyz 0.0001 -0.0053 0.1418 -0.0597 0.0000 -0.2214 0.0400 6 N :dyz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520 7 N :dyz 0.0117 -0.0226 1.1577 -0.5296 0.0000 -0.8574 0.2698 8 N :fxxy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842 9 N :fyyy 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842 10 N :fyzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852 11 N :fxxy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877 12 N :fyyy 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877 13 N :fyzz 0.0229 0.4213 -0.3695 -1.1619 0.0000 0.2741 1.4495 14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156 15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156 16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217 Orbital 8 9 10 1 N :py 0.0833 -0.0000 0.7354 2 N :py 0.7134 -0.0000 -0.1540 3 N :py -2.7298 0.0000 -0.8602 4 N :py -0.1282 -0.0000 -0.2585 5 N :dyz 0.0736 0.0000 0.5100 6 N :dyz -0.5117 -0.0000 -2.1211 7 N :dyz 1.0424 0.0000 0.3842 8 N :fxxy -0.0000 -0.0152 0.0267 9 N :fyyy -0.0000 0.0051 0.0267 10 N :fyzz 0.0599 -0.0000 -0.1775 11 N :fxxy 0.4508 -0.0015 0.0766 12 N :fyyy 0.4508 0.0005 0.0766 13 N :fyzz -0.3934 -0.0000 0.0171 14 N :g500 0.0348 0.4341 0.0635 15 N :g500 0.0348 -0.1447 0.0635 16 N :g500 0.0109 0.0000 0.4201 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1603 0.2379 -0.2232 0.0000 0.1101 0.7591 1.8681 2 N :dxy -0.7107 -1.7341 1.6592 -0.0000 -0.5299 -2.5534 -5.8917 3 N :dxy 0.8698 0.4039 -0.6058 0.0000 0.0836 0.1840 0.6616 4 N :fxyz -0.0021 -0.0475 -0.0522 -0.0000 -0.1156 -0.7870 0.3037 5 N :fxyz 0.0172 0.5394 0.6150 0.0000 -0.0269 0.4310 -0.1953 6 N :g500 0.0658 0.1124 -0.1061 0.2042 -0.0230 0.2657 0.5552 7 N :g500 0.0658 0.1124 -0.1061 -0.2042 -0.0230 0.2657 0.5552 8 N :g500 0.0659 0.1245 -0.0937 0.0000 0.5187 0.1660 0.5814 Orbital 8 1 N :dxy -2.9559 2 N :dxy 16.4584 3 N :dxy -1.0814 4 N :fxyz -0.0334 5 N :fxyz 0.0397 6 N :g500 -1.7955 7 N :g500 -1.7955 8 N :g500 -1.7779 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Fri Jan 24 13:55:50 2020 Host name : nazare121 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 : -109.3031105417121296 Iter. 1: Coupled cluster CC2 energy : -109.2975489127600923 Iter. 2: Coupled cluster CC2 energy : -109.3546656897766383 Iter. 3: Coupled cluster CC2 energy : -109.3772359116409660 Iter. 4: Coupled cluster CC2 energy : -109.3783151925521082 Iter. 5: Coupled cluster CC2 energy : -109.3786476513312920 Iter. 6: Coupled cluster CC2 energy : -109.3785999470369319 Iter. 7: Coupled cluster CC2 energy : -109.3786209648343686 Iter. 8: Coupled cluster CC2 energy : -109.3786307640710049 Iter. 9: Coupled cluster CC2 energy : -109.3786272063215961 Iter. 10: Coupled cluster CC2 energy : -109.3786281621602399 Iter. 11: Coupled cluster CC2 energy : -109.3786277051119953 Iter. 12: Coupled cluster CC2 energy : -109.3786277362554245 Iter. 13: Coupled cluster CC2 energy : -109.3786277330499388 CC2 energy converged to within 0.10D-07 is -109.378627733050 Final 2-norm of the CC vector function: 1.66117022D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5216260650 Total MP2 energy: -109.3031105417 Total CC2 energy: -109.3786277330 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5433602410 14.7855842827 2 0.5611094533 15.2685649183 3 0.6019087368 16.3787698956 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.835267492032784 @@ 1 2 -108.817518279724595 @@ 1 3 -108.776718996280024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2257 % Double Excitation Contribution : 10.7743 % ||T1||/||T2|| : 2.8777 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 | | -0.899802 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.073333 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.079099 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.073333 | | 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.079099 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.085340 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.079531 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | -0.116444 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | -0.116444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6648 % Double Excitation Contribution : 20.3352 % ||T1||/||T2|| : 1.9793 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 | | 0.237895 | | 5 5 | 1 2 | 140 | | 0.831818 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | 0.107957 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.113298 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.135215 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.197442 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.135215 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.197443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.178510 Printed all double excitations greater than 0.090189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4541 % Double Excitation Contribution : 37.5459 % ||T1||/||T2|| : 1.2897 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 | | -0.194461 | | 2 2 | 1 1 | 82 | | 0.486252 | | 3 3 | 1 1 | 97 | | 0.486236 | | 5 5 | 1 2 | 140 | | 0.209918 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.249958 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.425680 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.249950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.158056 Printed all double excitations greater than 0.122549 -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5096672210 13.8687505704 2 0.5395644953 14.6822967884 3 0.6155937006 16.7511567043 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.868960512030142 @@ 1 2 -108.839063237722485 @@ 1 3 -108.763034032449468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6527 % Double Excitation Contribution (+/-): 1.7775 % / 3.5698 % ||T1||/||T2|| : 4.2073 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 | | -0.551950 | | 5 5 | 1 2 | 140 | | 0.773707 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.060075 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.064563 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.085233 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.060075 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.064563 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.085233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9649 % Double Excitation Contribution (+/-): 1.5926 % / 2.4424 % ||T1||/||T2|| : 4.8768 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 | | 0.803549 | | 5 5 | 1 2 | 140 | | 0.481748 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.044315 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.043835 | | 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.044315 | | 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.043835 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.042246 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049189 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4355 % Double Excitation Contribution (+/-): 8.0331 % / 1.5314 % ||T1||/||T2|| : 3.0750 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 | | 0.637032 | | 3 3 | 1 1 | 97 | | 0.637032 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.261572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061853 ******************************************************************************* -------------------------- 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. 47 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4444943681 12.0953070294 2 0.5835960701 15.8804568857 3 0.6324648248 17.2102433459 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.934133364953297 @@ 2 2 -108.795031662995569 @@ 2 3 -108.746162908286522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5469 % Double Excitation Contribution : 27.4531 % ||T1||/||T2|| : 1.6256 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 | | 0.203109 | | 6 5 | 1 2 | 97 | | -0.805815 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.140450 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.188882 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.287710 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.239721 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.143223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.170349 Printed all double excitations greater than 0.104791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8420 % Double Excitation Contribution : 6.1580 % ||T1||/||T2|| : 3.9037 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 | | 0.963715 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069702 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050795 | | 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.064451 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.103329 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.096970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.193744 Printed all double excitations greater than 0.049631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4581 % Double Excitation Contribution : 10.5419 % ||T1||/||T2|| : 2.9131 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 | | 0.862174 | | 6 5 | 1 2 | 97 | | 0.343971 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.094112 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.088115 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.091866 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.081275 | | 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.065266 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.066090 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.106861 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.085217 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.081346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189165 Printed all double excitations greater than 0.064937 ******************************************************************************* -------------------------- 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. 47 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022002466 10.9444254388 2 0.5678001069 15.4506268637 3 0.6183356493 16.8257689226 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.976427486478400 @@ 2 2 -108.810827626136870 @@ 2 3 -108.760292083793942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3230 % Double Excitation Contribution (+/-): 1.6813 % / 4.9957 % ||T1||/||T2|| : 3.7385 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 | | 0.946033 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.053400 | | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.067317 | | 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.054440 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.092868 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.089392 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.111887 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | 0.052913 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.078344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0146 % Double Excitation Contribution (+/-): 0.6393 % / 1.3461 % ||T1||/||T2|| : 7.0263 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 | | 0.966764 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.029857 | | 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.030026 | | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.042604 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.042529 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.045701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8554 % Double Excitation Contribution (+/-): 1.4298 % / 3.7149 % ||T1||/||T2|| : 4.2939 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 | | 0.901411 | | 6 5 | 1 2 | 97 | | 0.249955 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.045999 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.105661 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.073023 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.073182 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.053623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045364 ******************************************************************************* -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4444946591 12.0953149473 2 0.5835961156 15.8804581257 3 0.6324651711 17.2102527702 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.934133073978458 @@ 3 2 -108.795031617424215 @@ 3 3 -108.746162561949006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5471 % Double Excitation Contribution : 27.4529 % ||T1||/||T2|| : 1.6256 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 | | 0.203110 | | 7 5 | 1 2 | 97 | | -0.805815 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.140463 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.239715 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.143222 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.287707 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.188879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.170349 Printed all double excitations greater than 0.104791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8421 % Double Excitation Contribution : 6.1579 % ||T1||/||T2|| : 3.9037 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 | | 0.963715 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050794 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069702 | | 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.064450 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.096971 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.103329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.193744 Printed all double excitations greater than 0.049630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4585 % Double Excitation Contribution : 10.5415 % ||T1||/||T2|| : 2.9131 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 | | 0.862179 | | 7 5 | 1 2 | 97 | | 0.343971 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.106860 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.081276 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.066087 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.091850 | | 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.065265 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.088116 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.094111 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.081344 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.085216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189165 Printed all double excitations greater than 0.064935 ******************************************************************************* -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4021983106 10.9443727594 2 0.5677999323 15.4506221129 3 0.6183365903 16.8257945293 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.976429422411769 @@ 3 2 -108.810827800726145 @@ 3 3 -108.760291142766619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3231 % Double Excitation Contribution (+/-): 1.6811 % / 4.9957 % ||T1||/||T2|| : 3.7386 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 | | 0.946032 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.053399 | | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.067333 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111875 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.078344 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.092865 | | 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.054439 | | 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.052912 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.089382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0146 % Double Excitation Contribution (+/-): 0.6393 % / 1.3461 % ||T1||/||T2|| : 7.0263 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 | | 0.966761 | +-----------------------------------------------------------------------------+ | 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.029859 | | 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.030026 | | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.045698 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.042601 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.042527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8563 % Double Excitation Contribution (+/-): 1.4297 % / 3.7141 % ||T1||/||T2|| : 4.2943 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 | | 0.901417 | | 7 5 | 1 2 | 97 | | 0.249947 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.053626 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.073191 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.105609 | | 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.046000 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.073016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045360 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6163369769 16.7713822813 2 0.6248706096 17.0035942406 3 0.7768449230 21.1390256721 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.762290756147294 @@ 4 2 -108.753757123405109 @@ 4 3 -108.601782810021618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7700 % Double Excitation Contribution : 39.2300 % ||T1||/||T2|| : 1.2446 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 | | 0.536955 | | 3 2 | 1 1 | 25 | | 0.536935 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.308003 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.265591 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.308013 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.265600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.155910 Printed all double excitations greater than 0.125268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.0818 % Double Excitation Contribution : 37.9182 % ||T1||/||T2|| : 1.2796 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 | | -0.543041 | | 3 2 | 1 1 | 25 | | 0.543013 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.282654 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.282655 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.282670 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.282669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.157584 Printed all double excitations greater than 0.123155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0282 % Double Excitation Contribution : 99.9718 % ||T1||/||T2|| : 0.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011488 | | 3 2 | 5 1 | 29 | | -0.011487 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499934 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499916 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499940 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499922 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003359 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6218783191 16.9221698736 2 0.6239697471 16.9790805227 3 0.7773754623 21.1534623796 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.756749413922421 @@ 4 2 -108.754657985988914 @@ 4 3 -108.601252270767731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0204 % Double Excitation Contribution (+/-): 0.8429 % / 11.1367 % ||T1||/||T2|| : 2.7106 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 | | -0.647031 | | 3 2 | 1 1 | 25 | | -0.647056 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.164448 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.137793 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.164440 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.137787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.187638 Printed all double excitations greater than 0.069223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8651 % Double Excitation Contribution (+/-): 0.8482 % / 13.2867 % ||T1||/||T2|| : 2.4647 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 | | 0.638806 | | 3 2 | 1 1 | 25 | | -0.638475 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.191805 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.138588 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.191890 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.138659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.185327 Printed all double excitations greater than 0.075193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0580 % Double Excitation Contribution (+/-): 0.0002 % / 99.9418 % ||T1||/||T2|| : 0.0241 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 | | -0.008629 | | 2 3 | 2 1 | 41 | | -0.008955 | | 2 3 | 5 1 | 44 | | 0.010405 | | 3 2 | 1 1 | 25 | | -0.008627 | | 3 2 | 2 1 | 26 | | -0.008953 | | 3 2 | 5 1 | 29 | | 0.010405 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.450903 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.544445 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.450876 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.544416 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004818 Printed all double excitations greater than 0.199942 ******************************************************************************* -------------------------- 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 0.3014489741 8.2028438541 2 0.3430412279 9.3346266518 3 0.4374250748 11.9029417722 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.077178758943333 @@ 5 2 -109.035586505164972 @@ 5 3 -108.941202658297783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3486 % Double Excitation Contribution : 3.6514 % ||T1||/||T2|| : 5.1368 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 | | 0.689902 | | 7 3 | 1 1 | 101 | | -0.689902 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.043302 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.043302 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.050705 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.050705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0099 % Double Excitation Contribution : 4.9901 % ||T1||/||T2|| : 4.3635 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 | | 0.683694 | | 6 2 | 1 1 | 85 | | -0.473710 | | 7 3 | 1 1 | 101 | | -0.473710 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070052 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.074835 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.074835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6413 % Double Excitation Contribution : 7.3587 % ||T1||/||T2|| : 3.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.216409 | | 5 1 | 1 3 | 57 | | 0.889661 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.110579 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.059838 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.113764 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.113764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192501 Printed all double excitations greater than 0.054254 ******************************************************************************* -------------------------- 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 0.1743110010 4.7432436198 2 0.2249861929 6.1221857371 3 0.3220849030 8.7643760430 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.204316732064171 @@ 5 2 -109.153641540142928 @@ 5 3 -109.056542830077163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1738 % Double Excitation Contribution (+/-): 0.2915 % / 0.5347 % ||T1||/||T2|| : 10.9560 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 | | 0.686249 | | 7 3 | 1 1 | 101 | | 0.686249 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003825 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.010716 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006002 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004075 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004352 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.008257 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.006653 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.010716 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.008257 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006002 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004075 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004352 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006653 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003825 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007843 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009563 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.015564 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007553 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008593 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005869 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004804 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.018070 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005869 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004804 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004607 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004436 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.015634 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015564 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011158 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007553 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009435 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008593 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.018070 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007843 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009563 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008221 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005871 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003730 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003730 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009389 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005299 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006314 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009389 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006314 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004137 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006578 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007781 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006220 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004067 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.010142 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008872 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006798 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004608 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009652 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005031 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.004561 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.007072 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003903 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009652 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005031 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004561 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009389 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006314 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009389 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005299 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006314 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004137 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006578 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009652 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005031 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004561 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.010142 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008872 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006798 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006220 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004067 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004608 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.007072 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003903 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.004561 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007781 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009652 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005031 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.015634 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011158 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009435 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008221 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005871 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004607 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.003636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1285 % Double Excitation Contribution (+/-): 0.2226 % / 0.6489 % ||T1||/||T2|| : 10.6653 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 | | -0.696255 | | 7 3 | 1 1 | 101 | | 0.696255 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.019026 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.019026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4308 % Double Excitation Contribution (+/-): 0.5132 % / 1.0560 % ||T1||/||T2|| : 7.9199 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 | | 0.948700 | | 5 1 | 2 3 | 58 | | -0.214163 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043415 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043415 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035835 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025054 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2572788397 7.0009133562 2 0.4052960888 11.0286675923 3 0.6223641420 16.9353897864 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.121348893347317 @@ 6 2 -108.973331644206155 @@ 6 3 -108.756263591053894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0989 % Double Excitation Contribution : 6.9011 % ||T1||/||T2|| : 3.6729 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 | | 0.949215 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.089557 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.108526 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7076 % Double Excitation Contribution : 3.2924 % ||T1||/||T2|| : 5.4197 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 | | 0.961232 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.036782 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.040673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2701 % Double Excitation Contribution : 20.7299 % ||T1||/||T2|| : 1.9555 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 | | 0.207676 | | 5 2 | 2 1 | 50 | | -0.252659 | | 6 1 | 1 2 | 17 | | -0.773750 | | 6 1 | 1 3 | 33 | | 0.262120 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.116173 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.207230 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.289500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.178068 Printed all double excitations greater than 0.091060 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235927523 6.0842682883 2 0.3637680391 9.8986318764 3 0.6156451653 16.7525571312 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.155034980791825 @@ 6 2 -109.014859693909045 @@ 6 3 -108.762982567706842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0859 % Double Excitation Contribution (+/-): 0.5921 % / 1.3220 % ||T1||/||T2|| : 7.1584 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 | | 0.970534 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.034291 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.032802 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052514 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.028546 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041045 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0473 % Double Excitation Contribution (+/-): 0.2318 % / 0.7209 % ||T1||/||T2|| : 10.1964 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 | | 0.962898 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004708 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017086 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004410 | | 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.007631 | | 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.009444 | | 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.014840 | | 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.008483 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.008229 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012993 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005035 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007940 | | 1 2 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | 0.003968 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007928 | | 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005447 | | 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.004834 | | 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004471 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007928 | | 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004471 | | 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.006188 | | 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.004201 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009111 | | 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.005409 | | 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004459 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004952 | | 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004522 | | 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005634 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007373 | | 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004498 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.008743 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.008720 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.010305 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.012023 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.016561 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.017094 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009648 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.011804 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.012679 | | 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.004202 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006383 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007799 | | 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.008271 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.010945 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.016637 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.009937 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.017617 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004386 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004475 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004598 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004563 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005627 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.006212 | | 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004235 | | 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004152 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004536 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004395 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010322 | | 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004399 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.004956 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007663 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006462 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004137 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005220 | | 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.004903 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004427 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004232 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004159 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.014730 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004377 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.004018 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004862 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.006106 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004678 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004199 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004801 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.004269 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006165 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.007932 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004612 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007553 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005157 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.009988 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.011631 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004472 | | 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.009003 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005694 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006424 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005694 | | 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004877 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.006949 | | 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004074 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004862 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004855 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.003930 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005638 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004809 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.008931 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004488 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004457 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007541 | | 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004891 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.008153 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.003904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0544 % Double Excitation Contribution (+/-): 0.9794 % / 3.9661 % ||T1||/||T2|| : 4.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.916841 | | 6 1 | 1 3 | 33 | | 0.215221 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072220 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.117855 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.069968 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.067638 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.045355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044477 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2572788397 7.0009133562 2 0.4052960888 11.0286675923 3 0.6223641420 16.9353897864 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.121348893347303 @@ 7 2 -108.973331644206155 @@ 7 3 -108.756263591053880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0989 % Double Excitation Contribution : 6.9011 % ||T1||/||T2|| : 3.6729 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 | | 0.949215 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.089557 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130224 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.108526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7076 % Double Excitation Contribution : 3.2924 % ||T1||/||T2|| : 5.4197 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 | | 0.961232 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.036782 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.040673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2701 % Double Excitation Contribution : 20.7299 % ||T1||/||T2|| : 1.9555 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 | | 0.207676 | | 5 3 | 2 1 | 58 | | -0.252659 | | 7 1 | 1 2 | 17 | | -0.773750 | | 7 1 | 1 3 | 33 | | 0.262120 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.116173 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.289500 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.207230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.178068 Printed all double excitations greater than 0.091060 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235927523 6.0842682883 2 0.3637680391 9.8986318764 3 0.6156451653 16.7525571312 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.155034980791811 @@ 7 2 -109.014859693909045 @@ 7 3 -108.762982567706828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0859 % Double Excitation Contribution (+/-): 0.5921 % / 1.3220 % ||T1||/||T2|| : 7.1584 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 | | 0.970534 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.034291 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.032802 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.028546 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041045 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041216 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0473 % Double Excitation Contribution (+/-): 0.2318 % / 0.7209 % ||T1||/||T2|| : 10.1964 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 | | 0.962898 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004708 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017086 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004410 | | 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.007631 | | 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.009444 | | 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.014840 | | 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.008483 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.008229 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012993 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005035 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007940 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007928 | | 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004471 | | 1 3 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.003968 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007928 | | 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005447 | | 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.004834 | | 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004471 | | 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.006188 | | 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.004201 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009111 | | 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.005409 | | 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004459 | | 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004563 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.006212 | | 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004235 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006383 | | 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.008271 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.010945 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.016637 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.009937 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.017617 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004386 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007799 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004475 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.008720 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.012023 | | 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.004202 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.017094 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.011804 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.008153 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.012679 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004952 | | 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004522 | | 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005634 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007373 | | 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004498 | | 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004152 | | 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004877 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004862 | | 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004855 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004536 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004395 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010322 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.014730 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005694 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004377 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.004018 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004862 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.006106 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004678 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004199 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004801 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.004269 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006462 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004137 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005220 | | 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.004903 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.006949 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.007932 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004074 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004612 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006165 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007553 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005157 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.009988 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.011631 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004472 | | 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.009003 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.003930 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004427 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005694 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006424 | | 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004399 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.004956 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007663 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004232 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004159 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003993 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005638 | | 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004598 | | 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005627 | | 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004891 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004809 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.008931 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004488 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004457 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007541 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.008743 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.010305 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.016561 | | 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.003904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0544 % Double Excitation Contribution (+/-): 0.9794 % / 3.9661 % ||T1||/||T2|| : 4.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.916841 | | 7 1 | 1 3 | 33 | | 0.215221 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072220 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.069968 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.067638 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.117855 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.045355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044477 ******************************************************************************* -------------------------- 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 0.2690705665 7.3217825656 2 0.3014491402 8.2028483748 3 0.7526035894 20.4793854303 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.109557166513667 @@ 8 2 -109.077178592812359 @@ 8 3 -108.626024143600063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9669 % Double Excitation Contribution : 3.0331 % ||T1||/||T2|| : 5.6542 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 | | 0.690859 | | 7 2 | 1 1 | 25 | | -0.690858 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.040144 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.035955 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.035955 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.040144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3487 % Double Excitation Contribution : 3.6513 % ||T1||/||T2|| : 5.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689902 | | 7 2 | 1 1 | 25 | | 0.689902 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.041969 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.041970 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050704 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8936 % Double Excitation Contribution : 9.1064 % ||T1||/||T2|| : 3.1593 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 | | 0.666429 | | 7 2 | 2 1 | 26 | | 0.666403 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.094215 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.108224 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.108225 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.094215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 ******************************************************************************* -------------------------- 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 0.2249843117 6.1221345463 2 0.2656487310 7.2286696841 3 0.7509647395 20.4347900544 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.153643421370219 @@ 8 2 -109.112979002050594 @@ 8 3 -108.627662993558275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1286 % Double Excitation Contribution (+/-): 0.2225 % / 0.6489 % ||T1||/||T2|| : 10.6656 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 | | 0.696266 | | 7 2 | 1 1 | 25 | | 0.696244 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.019993 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.019986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.2643 % / 0.8707 % ||T1||/||T2|| : 9.3333 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 | | 0.697414 | | 7 2 | 1 1 | 25 | | -0.697409 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.023418 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023419 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.025101 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.025101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3990 % Double Excitation Contribution (+/-): 0.6032 % / 1.9979 % ||T1||/||T2|| : 6.1193 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 | | 0.686881 | | 7 2 | 2 1 | 26 | | 0.687088 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.042565 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.049537 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.049573 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.042534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032256 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 : -109.3786277330499388 Iter. 1: Coupled cluster CCSD energy : -108.8703856342350491 Iter. 2: Coupled cluster CCSD energy : -109.1095576626688342 Iter. 3: Coupled cluster CCSD energy : -109.1146403032819023 Iter. 4: Coupled cluster CCSD energy : -109.1253366967202680 Iter. 5: Coupled cluster CCSD energy : -109.1316509886841573 Iter. 6: Coupled cluster CCSD energy : -109.1345995619192877 Iter. 7: Coupled cluster CCSD energy : -109.1352791290331510 Iter. 8: Coupled cluster CCSD energy : -109.1356252038782912 Iter. 9: Coupled cluster CCSD energy : -109.1357150854838807 Iter. 10: Coupled cluster CCSD energy : -109.1356527373372387 Iter. 11: Coupled cluster CCSD energy : -109.1356788006195728 Iter. 12: Coupled cluster CCSD energy : -109.1356782420071028 Iter. 13: Coupled cluster CCSD energy : -109.1356791191464879 Iter. 14: Coupled cluster CCSD energy : -109.1356793553212015 Iter. 15: Coupled cluster CCSD energy : -109.1356802695437125 Iter. 16: Coupled cluster CCSD energy : -109.1356806072856642 Iter. 17: Coupled cluster CCSD energy : -109.1356806937344430 Iter. 18: Coupled cluster CCSD energy : -109.1356806260399139 Iter. 19: Coupled cluster CCSD energy : -109.1356806665188799 Iter. 20: Coupled cluster CCSD energy : -109.1356806751189907 CCSD energy converged to within 0.10D-07 is -109.135680675119 Final 2-norm of the CC vector function: 4.41817160D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5216260650 Total RSTAR energy: -109.3786277330 Total CCSD energy: -109.1356806751 +--------------------------------------------+ ! 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 0.2194093818 5.9704329870 2 0.2842020895 7.7335322504 3 0.3462866252 9.4229384046 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.916271293333963 @@ 1 2 -108.851478585628357 @@ 1 3 -108.789394049938394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1680 % Double Excitation Contribution : 98.8320 % ||T1||/||T2|| : 0.1087 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 | | 0.065276 | | 2 2 | 2 1 | 83 | | -0.026533 | | 3 3 | 1 1 | 97 | | 0.065278 | | 3 3 | 2 1 | 98 | | -0.026532 | | 5 5 | 1 2 | 140 | | 0.021703 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.398716 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.206339 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.398716 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.720623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.021615 Printed all double excitations greater than 0.198829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0385 % Double Excitation Contribution : 99.9615 % ||T1||/||T2|| : 0.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.013263 | | 2 2 | 11 1 | 92 | | 0.004022 | | 3 3 | 5 1 | 101 | | 0.013263 | | 3 3 | 11 1 | 107 | | 0.004022 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282684 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.565358 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282673 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282678 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.565357 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.003924 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9838 % Double Excitation Contribution : 93.0162 % ||T1||/||T2|| : 0.2740 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 | | -0.169626 | | 2 2 | 2 1 | 83 | | 0.060035 | | 3 3 | 1 1 | 97 | | 0.169625 | | 3 3 | 2 1 | 98 | | -0.060036 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.213538 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.213536 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.600956 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.600956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.052854 Printed all double excitations greater than 0.192890 -------------------------- 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 0.3847997131 10.4709328383 2 0.4101818640 11.1616162977 3 0.5095203806 13.8647548389 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.750880961974360 @@ 1 2 -108.725498811102042 @@ 1 3 -108.626160294534898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1507 % Double Excitation Contribution (+/-): 0.3692 % / 93.4801 % ||T1||/||T2|| : 0.2560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.232503 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.650246 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.650246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.049601 Printed all double excitations greater than 0.193752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2310 % Double Excitation Contribution (+/-): 67.8805 % / 26.8885 % ||T1||/||T2|| : 0.2349 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 | | -0.063123 | | 2 2 | 1 1 | 82 | | -0.048779 | | 3 3 | 1 1 | 97 | | -0.048779 | | 5 5 | 1 2 | 140 | | 0.192531 | | 5 5 | 2 2 | 141 | | -0.047641 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.267154 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.341383 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.267154 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.341383 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.718153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.045743 Printed all double excitations greater than 0.194699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3620 % Double Excitation Contribution (+/-): 0.7858 % / 2.8522 % ||T1||/||T2|| : 5.1466 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 | | -0.667644 | | 5 5 | 1 2 | 140 | | 0.663461 | | 5 5 | 2 2 | 141 | | -0.202076 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.052232 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.056117 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.052232 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.056117 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.070464 | | 5 6 2 1 | 1 1 1 2 | 49 17 | (-) 44897 | -0.046847 | | 5 7 3 1 | 1 1 1 2 | 57 17 | (-) 51872 | -0.046847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196328 Printed all double excitations greater than 0.038147 ******************************************************************************* -------------------------- 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 0.3290576341 8.9541137087 2 0.3659306757 9.9574802108 3 0.4181785599 11.3792174624 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.806623041019876 @@ 2 2 -108.769749999415410 @@ 2 3 -108.717502115199025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9643 % Double Excitation Contribution : 86.0357 % ||T1||/||T2|| : 0.4029 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 | | 0.105566 | | 6 5 | 1 2 | 97 | | -0.348202 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.692851 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.192164 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.526596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.074738 Printed all double excitations greater than 0.185511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0392 % Double Excitation Contribution : 99.9608 % ||T1||/||T2|| : 0.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.007200 | | 1 2 | 7 1 | 52 | | -0.008013 | | 2 1 | 5 3 | 35 | | -0.011186 | | 4 3 | 1 1 | 73 | | -0.007199 | | 4 3 | 2 1 | 74 | | -0.008013 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.468250 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.468269 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.468264 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.468266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.003960 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2418 % Double Excitation Contribution : 93.7582 % ||T1||/||T2|| : 0.2580 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 | | 0.066113 | | 2 1 | 1 3 | 31 | | -0.057606 | | 6 5 | 1 2 | 97 | | 0.228122 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.345666 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.796983 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.294515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.049967 Printed all double excitations greater than 0.193658 ******************************************************************************* -------------------------- 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 0.2875743090 7.8252950103 2 0.3434971925 9.3470340807 3 0.3862088253 10.5092767300 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.848106366150105 @@ 2 2 -108.792183482599242 @@ 2 3 -108.749471849838457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2500 % Double Excitation Contribution (+/-): 4.0838 % / 93.6662 % ||T1||/||T2|| : 0.1517 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 | | -0.129041 | | 2 1 | 2 3 | 32 | | 0.046549 | | 2 1 | 3 3 | 33 | | 0.041043 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.620602 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.654187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9130 Printed all single excitations greater than 0.030000 Printed all double excitations greater than 0.197737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1023 % Double Excitation Contribution (+/-): 18.5603 % / 35.3375 % ||T1||/||T2|| : 0.9249 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 | | 0.664567 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.217229 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.420560 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.445101 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.269017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.135797 Printed all double excitations greater than 0.146830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9994 % Double Excitation Contribution (+/-): 8.2656 % / 34.7349 % ||T1||/||T2|| : 1.1513 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 | | 0.736866 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | (-) 34789 | -0.250805 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.189649 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.249073 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.215400 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.349958 | | 4 7 5 1 | 1 7 1 3 | 57 39 | (-) 48717 | 0.212908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.150996 Printed all double excitations greater than 0.131150 ******************************************************************************* -------------------------- 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 0.3290578226 8.9541188382 2 0.3659306844 9.9574804475 3 0.4181785676 11.3792176704 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.806622852514920 @@ 3 2 -108.769749990716221 @@ 3 3 -108.717502107552988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9644 % Double Excitation Contribution : 86.0356 % ||T1||/||T2|| : 0.4029 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 | | 0.105566 | | 7 5 | 1 2 | 97 | | -0.348203 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.192165 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.692851 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.526595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.074738 Printed all double excitations greater than 0.185511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0392 % Double Excitation Contribution : 99.9608 % ||T1||/||T2|| : 0.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | -0.007200 | | 1 3 | 7 1 | 60 | | 0.008013 | | 3 1 | 5 3 | 35 | | -0.011186 | | 4 2 | 1 1 | 46 | | -0.007198 | | 4 2 | 2 1 | 47 | | -0.008013 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.468266 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.468257 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.468265 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.468264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.003960 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2418 % Double Excitation Contribution : 93.7582 % ||T1||/||T2|| : 0.2580 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 | | 0.066114 | | 3 1 | 1 3 | 31 | | -0.057606 | | 7 5 | 1 2 | 97 | | 0.228122 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.345666 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.294516 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.796983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.049967 Printed all double excitations greater than 0.193658 ******************************************************************************* -------------------------- 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 0.2875743084 7.8252949940 2 0.3434971924 9.3470340786 3 0.3862087564 10.5092748557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.848106366749491 @@ 3 2 -108.792183482676705 @@ 3 3 -108.749471918717944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2500 % Double Excitation Contribution (+/-): 4.0838 % / 93.6662 % ||T1||/||T2|| : 0.1517 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 | | -0.129041 | | 3 1 | 2 3 | 32 | | 0.046549 | | 3 1 | 3 3 | 33 | | 0.041043 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.620591 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.654198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9130 Printed all single excitations greater than 0.030000 Printed all double excitations greater than 0.197737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1023 % Double Excitation Contribution (+/-): 18.5603 % / 35.3375 % ||T1||/||T2|| : 0.9249 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 | | 0.664567 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.445099 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.217231 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.420560 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.269019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.135797 Printed all double excitations greater than 0.146830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.0015 % Double Excitation Contribution (+/-): 8.2656 % / 34.7329 % ||T1||/||T2|| : 1.1514 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 | | 0.736880 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.215660 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.189906 | | 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.250735 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.249076 | | 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.212952 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.349690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.150999 Printed all double excitations greater than 0.131146 ******************************************************************************* -------------------------- 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 0.2842020020 7.7335298692 2 0.3462863231 9.4229301834 3 0.3616357102 9.8406082540 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.851478673134466 @@ 4 2 -108.789394352061507 @@ 4 3 -108.774044964928564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0292 % Double Excitation Contribution : 99.9708 % ||T1||/||T2|| : 0.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011543 | | 2 3 | 11 1 | 50 | | 0.003501 | | 3 2 | 5 1 | 29 | | -0.011543 | | 3 2 | 11 1 | 35 | | -0.003501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.492092 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.492092 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.492092 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.492092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.003416 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9453 % Double Excitation Contribution : 96.0547 % ||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 | | 0.127494 | | 2 3 | 2 1 | 41 | | -0.045122 | | 3 2 | 1 1 | 25 | | 0.127494 | | 3 2 | 2 1 | 26 | | -0.045122 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.204280 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.470845 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.432431 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.470845 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.432431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.039726 Printed all double excitations greater than 0.196015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0325 % Double Excitation Contribution : 99.9675 % ||T1||/||T2|| : 0.0180 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 | | 0.010300 | | 2 3 | 5 1 | 44 | | -0.006087 | | 3 2 | 1 1 | 25 | | 0.010300 | | 3 2 | 5 1 | 29 | | -0.006087 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.470490 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.513917 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.470490 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.513917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.003603 Printed all double excitations greater than 0.199968 ******************************************************************************* -------------------------- 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 0.2201262793 5.9899407603 2 0.2811643890 7.6508722163 3 0.3737389757 10.1699548612 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.915554395836082 @@ 4 2 -108.854516286080894 @@ 4 3 -108.761941699447632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2329 % Double Excitation Contribution (+/-): 0.0706 % / 99.6965 % ||T1||/||T2|| : 0.0483 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 | | -0.028969 | | 2 3 | 5 1 | 44 | | 0.011168 | | 3 2 | 1 1 | 25 | | -0.028969 | | 3 2 | 5 1 | 29 | | 0.011168 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.486699 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484204 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.486699 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.484204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.009652 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8431 % Double Excitation Contribution (+/-): 0.1581 % / 98.9988 % ||T1||/||T2|| : 0.0922 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 | | 0.060244 | | 3 2 | 1 1 | 25 | | -0.060244 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.491411 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479123 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.491411 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.479123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.018364 Printed all double excitations greater than 0.199155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6624 % Double Excitation Contribution (+/-): 10.1708 % / 81.1667 % ||T1||/||T2|| : 0.3080 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 | | -0.189317 | | 2 3 | 2 1 | 41 | | 0.068277 | | 3 2 | 1 1 | 25 | | 0.189317 | | 3 2 | 2 1 | 26 | | -0.068277 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.261270 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394087 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.203039 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.404880 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.203039 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394087 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.404880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.058864 Printed all double excitations greater than 0.191141 ******************************************************************************* -------------------------- 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 0.1725168220 4.6944215274 2 0.2512109006 6.8357963338 3 0.5265029102 14.3268729758 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.963163853070853 @@ 5 2 -108.884469774523012 @@ 5 3 -108.609177764966020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3023 % Double Excitation Contribution : 5.6977 % ||T1||/||T2|| : 4.0683 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 | | 0.680670 | | 7 3 | 1 1 | 101 | | -0.680670 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.052119 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.090290 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.090290 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.052119 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.061937 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.061937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7251 % Double Excitation Contribution : 5.2749 % ||T1||/||T2|| : 4.2376 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 | | 0.709269 | | 6 2 | 1 1 | 85 | | -0.447112 | | 7 3 | 1 1 | 101 | | -0.447112 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067241 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.055461 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.055461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.194654 Printed all double excitations greater than 0.045934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7338 % Double Excitation Contribution : 7.2662 % ||T1||/||T2|| : 3.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.250831 | | 5 1 | 1 3 | 57 | | 0.602825 | | 5 1 | 2 3 | 58 | | 0.446577 | | 6 2 | 1 1 | 85 | | 0.340387 | | 7 3 | 1 1 | 101 | | 0.340387 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056173 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090907 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.072812 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.072812 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.078822 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.078822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053912 ******************************************************************************* -------------------------- 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 0.0032036670 0.0871762143 2 0.0863602475 2.3499818744 3 0.2280861334 6.2065394081 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.132477008095620 @@ 5 2 -109.049320427648851 @@ 5 3 -108.907594541749503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4345 % Double Excitation Contribution (+/-): 0.1616 % / 0.4039 % ||T1||/||T2|| : 13.2603 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 | | 0.687725 | | 7 3 | 1 1 | 101 | | 0.687725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | -0.003160 | | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004071 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003143 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003291 | | 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | -0.003160 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007659 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.004847 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003366 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003557 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006585 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004514 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007659 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006585 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004847 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003366 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003557 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004514 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004071 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003143 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003291 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004423 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003129 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005330 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003706 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003408 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006051 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003387 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003129 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005330 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003408 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003387 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003994 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003715 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007333 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004423 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006485 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004717 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006051 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006451 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004503 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003706 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003216 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003216 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010377 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006039 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003452 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006654 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010377 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006654 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003255 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004698 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003747 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003178 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003385 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007614 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003424 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003255 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003188 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011159 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004270 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003135 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005957 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006412 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004340 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003396 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010566 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003140 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005115 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.004901 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006599 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003409 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010566 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005115 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004901 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003853 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010377 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006654 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010377 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006039 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003452 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006654 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004698 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003747 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003178 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003385 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007614 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003255 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003424 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003255 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003188 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010566 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005115 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004901 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005957 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006412 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004340 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004270 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003135 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003396 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006599 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003409 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.004901 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011159 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010566 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003140 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005115 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003853 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007333 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006485 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004717 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006451 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004503 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003994 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.003008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2759 % Double Excitation Contribution (+/-): 0.0872 % / 0.6369 % ||T1||/||T2|| : 11.7090 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 | | -0.696481 | | 7 3 | 1 1 | 101 | | 0.696481 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.021371 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.021371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0482 % Double Excitation Contribution (+/-): 0.1486 % / 0.8033 % ||T1||/||T2|| : 10.2010 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 | | 0.942150 | | 5 1 | 2 3 | 58 | | -0.252565 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.027060 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.027060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019512 ******************************************************************************* -------------------------- 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 0.1702559567 4.6329002525 2 0.2821261760 7.6770437696 3 0.5384912511 14.6530923286 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.965424718394544 @@ 6 2 -108.853554499162541 @@ 6 3 -108.597189423973305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6016 % Double Excitation Contribution : 5.3984 % ||T1||/||T2|| : 4.1862 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 | | 0.961886 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062782 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.057540 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.103421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7330 % Double Excitation Contribution : 4.2670 % ||T1||/||T2|| : 4.7367 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 | | 0.948631 | | 5 2 | 2 1 | 50 | | -0.209902 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.043670 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.045366 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.8383 % Double Excitation Contribution : 43.1617 % ||T1||/||T2|| : 1.1475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 50 | | -0.190088 | | 6 1 | 1 2 | 17 | | -0.707953 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.174610 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.467788 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.296277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.150782 Printed all double excitations greater than 0.131395 ******************************************************************************* -------------------------- 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 0.1243188426 3.3828877915 2 0.2350257422 6.3953757689 3 0.5515842555 15.0093711008 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.011361832481569 @@ 6 2 -108.900654932967228 @@ 6 3 -108.584096419609935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8672 % Double Excitation Contribution (+/-): 0.1340 % / 0.9988 % ||T1||/||T2|| : 9.3422 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 | | 0.974413 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033792 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.028291 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0319 % Double Excitation Contribution (+/-): 0.1133 % / 0.8548 % ||T1||/||T2|| : 10.1140 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 | | 0.952817 | | 5 2 | 2 1 | 50 | | -0.227447 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021644 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.020683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7550 % Double Excitation Contribution (+/-): 0.1363 % / 9.1087 % ||T1||/||T2|| : 3.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.928843 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.065547 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.129967 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.071330 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.195456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 ******************************************************************************* -------------------------- 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 0.1702559567 4.6329002525 2 0.2821261760 7.6770437696 3 0.5384912511 14.6530923286 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.965424718394544 @@ 7 2 -108.853554499162541 @@ 7 3 -108.597189423973305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6016 % Double Excitation Contribution : 5.3984 % ||T1||/||T2|| : 4.1862 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 | | 0.961886 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062782 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.103421 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.057540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7330 % Double Excitation Contribution : 4.2670 % ||T1||/||T2|| : 4.7367 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 | | 0.948631 | | 5 3 | 2 1 | 58 | | -0.209902 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.043670 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.045366 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.8383 % Double Excitation Contribution : 43.1617 % ||T1||/||T2|| : 1.1475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 58 | | -0.190088 | | 7 1 | 1 2 | 17 | | -0.707953 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.467788 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.174610 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.296277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.150782 Printed all double excitations greater than 0.131395 ******************************************************************************* -------------------------- 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 0.1243188426 3.3828877915 2 0.2350257422 6.3953757689 3 0.5515842555 15.0093711008 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.011361832481569 @@ 7 2 -108.900654932967228 @@ 7 3 -108.584096419609935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8672 % Double Excitation Contribution (+/-): 0.1340 % / 0.9988 % ||T1||/||T2|| : 9.3422 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 | | 0.974413 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.028291 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024301 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0319 % Double Excitation Contribution (+/-): 0.1133 % / 0.8548 % ||T1||/||T2|| : 10.1140 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 | | 0.952817 | | 5 3 | 2 1 | 58 | | -0.227447 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021644 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.020683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7550 % Double Excitation Contribution (+/-): 0.1363 % / 9.1087 % ||T1||/||T2|| : 3.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.928843 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.065547 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.129967 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.071330 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.195456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 ******************************************************************************* -------------------------- 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 0.1484947122 4.0407466679 2 0.1725171839 4.6944313746 3 0.6764025860 18.4058506484 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.987185962880545 @@ 8 2 -108.963163491194010 @@ 8 3 -108.459278089115344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0894 % Double Excitation Contribution : 3.9106 % ||T1||/||T2|| : 4.9569 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 | | 0.686627 | | 7 2 | 1 1 | 25 | | -0.686627 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.044751 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.044751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3022 % Double Excitation Contribution : 5.6978 % ||T1||/||T2|| : 4.0683 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 | | 0.680670 | | 7 2 | 1 1 | 25 | | 0.680670 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.049950 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.049950 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061938 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061938 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.050600 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.050600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4725 % Double Excitation Contribution : 19.5275 % ||T1||/||T2|| : 2.0300 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 | | 0.624597 | | 7 2 | 2 1 | 26 | | 0.624589 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.170446 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.113734 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.113733 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.170447 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.170163 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.170164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.179413 Printed all double excitations greater than 0.088380 ******************************************************************************* -------------------------- 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 0.0863603999 2.3499860232 2 0.1281024027 3.4858436970 3 0.6800487251 18.5050671402 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.049320275182893 @@ 8 2 -109.007578272457863 @@ 8 3 -108.455631950019622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2759 % Double Excitation Contribution (+/-): 0.0872 % / 0.6369 % ||T1||/||T2|| : 11.7091 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 | | 0.696480 | | 7 2 | 1 1 | 25 | | 0.696480 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.008989 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006752 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005222 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.008989 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006752 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005222 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004318 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005882 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004143 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003539 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004318 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003539 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005882 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004143 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005516 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003625 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009493 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006531 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005325 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.016303 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008269 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008075 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.016303 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008269 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008075 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009493 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006531 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005325 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005516 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003625 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010717 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006738 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006173 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003553 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003613 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003751 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007038 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003677 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011427 | | 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.004187 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006218 | | 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003552 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003809 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003576 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005042 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003485 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010675 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005126 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004968 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003816 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006173 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003553 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010717 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006738 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003613 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003751 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007038 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003677 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010675 | | 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.004187 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006218 | | 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003552 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003809 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003485 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003576 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005126 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004968 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011427 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005042 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003816 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005267 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005185 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003671 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013028 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006521 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005890 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005647 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004256 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006996 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004719 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.003942 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003833 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005660 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003567 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003913 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006178 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003622 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005267 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005185 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003671 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003913 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006178 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003942 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005660 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013028 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006521 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005890 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005647 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003567 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006996 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003833 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004256 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004719 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.003404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8310 % Double Excitation Contribution (+/-): 0.1012 % / 1.0678 % ||T1||/||T2|| : 9.1948 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 | | 0.696378 | | 7 2 | 1 1 | 25 | | -0.696378 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022723 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022723 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.030414 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6385 % Double Excitation Contribution (+/-): 1.3452 % / 5.0163 % ||T1||/||T2|| : 3.8366 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 | | 0.671499 | | 7 2 | 2 1 | 26 | | 0.671557 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.070960 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.098252 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.073321 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.098260 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.070956 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.073316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193534 Printed all double excitations greater than 0.050444 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 : -109.1356806751189907 Iter. 1: Coupled cluster CC3 energy : -109.2394009220675883 Iter. 2: Coupled cluster CC3 energy : -109.2006705024102189 Iter. 3: Coupled cluster CC3 energy : -109.2038863312941288 Iter. 4: Coupled cluster CC3 energy : -109.2068759877445814 Iter. 5: Coupled cluster CC3 energy : -109.2087438136248636 Iter. 6: Coupled cluster CC3 energy : -109.2101966093883192 Iter. 7: Coupled cluster CC3 energy : -109.2110150114546059 Iter. 8: Coupled cluster CC3 energy : -109.2111207050930801 Iter. 9: Coupled cluster CC3 energy : -109.2111432896834771 Iter. 10: Coupled cluster CC3 energy : -109.2111314785297651 Iter. 11: Coupled cluster CC3 energy : -109.2111407132962171 Iter. 12: Coupled cluster CC3 energy : -109.2111449801526817 Iter. 13: Coupled cluster CC3 energy : -109.2111504450136010 Iter. 14: Coupled cluster CC3 energy : -109.2111526751504869 Iter. 15: Coupled cluster CC3 energy : -109.2111531413465997 Iter. 16: Coupled cluster CC3 energy : -109.2111532880113032 Iter. 17: Coupled cluster CC3 energy : -109.2111532764760682 Iter. 18: Coupled cluster CC3 energy : -109.2111532750669056 CC3 energy converged to within 0.10D-07 is -109.211153275067 Final 2-norm of the CC vector function: 5.49027650D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5216260650 Total RSTAR energy: -109.1356806751 Total CC3 energy: -109.2111532751 +--------------------------------------------+ ! 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= 0.346287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506304783 4.0988638200 2 0.2272022172 6.1824868260 3 0.2766663112 7.5284732933 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.060522796721685 @@ 1 2 -108.983951057850803 @@ 1 3 -108.934486963819964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8291 % Double Excitation Contribution : 99.1709 % ||T1||/||T2|| : 0.0914 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 | | 0.054507 | | 2 2 | 2 1 | 83 | | -0.022751 | | 2 2 | 3 1 | 84 | | -0.018283 | | 3 3 | 1 1 | 97 | | 0.054507 | | 3 3 | 2 1 | 98 | | -0.022751 | | 3 3 | 3 1 | 99 | | -0.018283 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400135 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231613 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400135 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.018211 Printed all double excitations greater than 0.199169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0352 % Double Excitation Contribution : 99.9648 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.012630 | | 2 2 | 11 1 | 92 | | 0.004030 | | 3 3 | 5 1 | 101 | | 0.012630 | | 3 3 | 11 1 | 107 | | 0.004030 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282196 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564394 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282196 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282197 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564396 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.003754 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1003 % Double Excitation Contribution : 97.8997 % ||T1||/||T2|| : 0.1465 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 | | -0.089774 | | 2 2 | 2 1 | 83 | | 0.035922 | | 2 2 | 3 1 | 84 | | 0.029184 | | 3 3 | 1 1 | 97 | | 0.089774 | | 3 3 | 2 1 | 98 | | -0.035922 | | 3 3 | 3 1 | 99 | | -0.029184 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.200430 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.200430 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.543140 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.543140 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.198034 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.198034 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.274099 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.274097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.028985 Printed all double excitations greater than 0.197889 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= 0.276666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153286 4.171129 2 0.229659 6.249343 3 0.279716 7.611473 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= 0.279716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153185 4.168366 2 0.229554 6.246488 3 0.279588 7.607975 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= 0.279588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153189 4.168498 2 0.229559 6.246609 3 0.279593 7.608116 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.931560156295603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8504 % Double Excitation Contribution : 99.1496 % ||T1||/||T2|| : 0.0926 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 | | 0.055367 | | 2 2 | 2 1 | 83 | | -0.023019 | | 3 3 | 1 1 | 97 | | 0.055367 | | 3 3 | 2 1 | 98 | | -0.023019 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400330 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231367 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400330 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.018443 Printed all double excitations greater than 0.199148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.012645 | | 2 2 | 11 1 | 92 | | 0.004031 | | 3 3 | 5 1 | 101 | | 0.012645 | | 3 3 | 11 1 | 107 | | 0.004031 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282188 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564378 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282188 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282189 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564379 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.003758 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2775 % Double Excitation Contribution : 97.7225 % ||T1||/||T2|| : 0.1527 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 | | -0.093893 | | 2 2 | 2 1 | 83 | | 0.037018 | | 3 3 | 1 1 | 97 | | 0.093893 | | 3 3 | 2 1 | 98 | | -0.037018 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.202014 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.202014 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.548363 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.548363 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.262228 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.262228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9170 Printed all single excitations greater than 0.030183 Printed all double excitations greater than 0.197709 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= 0.229559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155005 4.217894 2 0.231247 6.292539 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= 0.231247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154944 4.216232 2 0.231191 6.291016 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.979962687439880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8658 % Double Excitation Contribution : 99.1342 % ||T1||/||T2|| : 0.0935 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 | | 0.055966 | | 2 2 | 2 1 | 83 | | -0.023215 | | 3 3 | 1 1 | 97 | | 0.055966 | | 3 3 | 2 1 | 98 | | -0.023215 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400472 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231194 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400472 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.018609 Printed all double excitations greater than 0.199132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.012653 | | 2 2 | 11 1 | 92 | | 0.004032 | | 3 3 | 5 1 | 101 | | 0.012653 | | 3 3 | 11 1 | 107 | | 0.004032 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282183 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564367 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282183 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282183 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564368 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.003760 Printed all double excitations greater than 0.199965 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157600 4.288526 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157521 4.286357 Converged root to diff. 0.000080 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.053632565233244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8869 % Double Excitation Contribution : 99.1131 % ||T1||/||T2|| : 0.0946 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 | | 0.056773 | | 2 2 | 2 1 | 83 | | -0.023478 | | 3 3 | 1 1 | 97 | | 0.056773 | | 3 3 | 2 1 | 98 | | -0.023478 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400698 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.230952 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400698 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.018835 Printed all double excitations greater than 0.199111 -------------------------- 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= 0.509520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2826936119 7.6924844880 2 0.3227172694 8.7815836100 3 0.4764383069 12.9645458216 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.928459663133026 @@ 1 2 -108.888436005624300 @@ 1 3 -108.734714968158713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5929 % Double Excitation Contribution (+/-): 0.6416 % / 95.7655 % ||T1||/||T2|| : 0.1930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.175858 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658343 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.037910 Printed all double excitations greater than 0.196374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8967 % Double Excitation Contribution (+/-): 63.3377 % / 33.7656 % ||T1||/||T2|| : 0.1727 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 | | -0.035787 | | 2 2 | 1 1 | 82 | | 0.045947 | | 3 3 | 1 1 | 97 | | 0.045947 | | 5 5 | 1 2 | 140 | | 0.139587 | | 5 5 | 2 2 | 141 | | -0.036140 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.298135 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.385897 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.298135 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.385897 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.655475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.034039 Printed all double excitations greater than 0.197082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2807 % Double Excitation Contribution (+/-): 2.7934 % / 4.9259 % ||T1||/||T2|| : 3.4575 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 | | -0.863695 | | 5 5 | 1 2 | 140 | | 0.323304 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.063020 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.110643 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.063020 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.110643 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.118935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055567 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= 0.476438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149935 4.079933 2 0.284352 7.737599 3 0.324720 8.836083 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= 0.324720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156191 4.250164 2 0.291317 7.927131 3 0.320297 8.715722 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= 0.320297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156362 4.254825 2 0.291507 7.932299 3 0.320508 8.721457 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= 0.320508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156354 4.254603 2 0.291498 7.932059 3 0.320498 8.721200 Converged root to diff. 0.000009 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.890655065996597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2519 % Double Excitation Contribution (+/-): 0.0635 % / 99.6846 % ||T1||/||T2|| : 0.0503 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 | | -0.030945 | | 2 2 | 5 1 | 86 | | -0.010697 | | 3 3 | 1 1 | 97 | | 0.030945 | | 3 3 | 5 1 | 101 | | 0.010697 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.010038 Printed all double excitations greater than 0.199748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5793 % Double Excitation Contribution (+/-): 0.5089 % / 95.9118 % ||T1||/||T2|| : 0.1927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.175136 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658693 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.037838 Printed all double excitations greater than 0.196388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8803 % Double Excitation Contribution (+/-): 15.8007 % / 82.3189 % ||T1||/||T2|| : 0.1384 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 | | 0.083919 | | 2 2 | 2 1 | 83 | | -0.035466 | | 2 2 | 3 1 | 84 | | -0.029215 | | 3 3 | 1 1 | 97 | | -0.083918 | | 3 3 | 2 1 | 98 | | 0.035466 | | 3 3 | 3 1 | 99 | | 0.029215 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.259637 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.212036 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.259648 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.212049 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | -0.836930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.027425 Printed all double excitations greater than 0.198111 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= 0.291498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157455 4.284559 2 0.292717 7.965224 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= 0.292717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157409 4.283306 2 0.292667 7.963870 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.918486443173336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2512 % Double Excitation Contribution (+/-): 0.0635 % / 99.6853 % ||T1||/||T2|| : 0.0502 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 | | -0.030889 | | 2 2 | 5 1 | 86 | | -0.010705 | | 3 3 | 1 1 | 97 | | 0.030889 | | 3 3 | 5 1 | 101 | | 0.010705 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.010025 Printed all double excitations greater than 0.199749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5742 % Double Excitation Contribution (+/-): 0.4921 % / 95.9337 % ||T1||/||T2|| : 0.1925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.174956 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658740 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.037811 Printed all double excitations greater than 0.196393 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162223 4.414316 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162060 4.409883 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162066 4.410034 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.049087488360769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2487 % Double Excitation Contribution (+/-): 0.0631 % / 99.6882 % ||T1||/||T2|| : 0.0499 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 | | -0.030673 | | 2 2 | 5 1 | 86 | | -0.010724 | | 3 3 | 1 1 | 97 | | 0.030673 | | 3 3 | 5 1 | 101 | | 0.010724 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.009974 Printed all double excitations greater than 0.199751 ******************************************************************************* -------------------------- 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= 0.418179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2412056595 6.5635398747 2 0.2854588040 7.7677291931 3 0.3323667258 9.0441586730 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.969947615550694 @@ 2 2 -108.925694471018204 @@ 2 3 -108.878786549314739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6036 % Double Excitation Contribution : 94.3964 % ||T1||/||T2|| : 0.2436 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 | | 0.076147 | | 6 5 | 1 2 | 97 | | -0.215105 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.718573 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.235685 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.559482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.047344 Printed all double excitations greater than 0.194316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0326 % Double Excitation Contribution : 99.9674 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.006400 | | 1 2 | 7 1 | 52 | | -0.006518 | | 2 1 | 5 3 | 35 | | -0.010975 | | 4 3 | 1 1 | 73 | | -0.006400 | | 4 3 | 2 1 | 74 | | -0.006518 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.484304 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.484304 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.484304 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.484304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.003610 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7620 % Double Excitation Contribution : 99.2380 % ||T1||/||T2|| : 0.0876 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 | | 0.023073 | | 2 1 | 1 3 | 31 | | -0.039292 | | 2 1 | 2 3 | 32 | | 0.018784 | | 6 5 | 1 2 | 97 | | 0.068223 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.434063 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820508 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.218790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.017459 Printed all double excitations greater than 0.199236 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= 0.332367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245728 6.686597 2 0.289774 7.885150 3 0.336806 9.164960 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= 0.336806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245506 6.680551 2 0.289559 7.879308 3 0.336586 9.158983 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= 0.336586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245518 6.680875 2 0.289570 7.879598 3 0.336597 9.159279 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.874555948415050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8527 % Double Excitation Contribution : 94.1473 % ||T1||/||T2|| : 0.2493 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 | | 0.078403 | | 6 5 | 1 2 | 97 | | -0.219823 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.718189 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.234260 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.558377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.048385 Printed all double excitations greater than 0.194059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0328 % Double Excitation Contribution : 99.9672 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.006437 | | 1 2 | 7 1 | 52 | | -0.006576 | | 2 1 | 5 3 | 35 | | -0.010983 | | 4 3 | 1 1 | 73 | | -0.006437 | | 4 3 | 2 1 | 74 | | -0.006576 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.483778 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.483778 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483778 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.483778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.003623 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8175 % Double Excitation Contribution : 99.1825 % ||T1||/||T2|| : 0.0908 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 | | 0.024281 | | 2 1 | 1 3 | 31 | | -0.040217 | | 2 1 | 2 3 | 32 | | 0.018954 | | 6 5 | 1 2 | 97 | | 0.071147 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.431074 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820828 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.221027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.018084 Printed all double excitations greater than 0.199181 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= 0.289570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247837 6.743985 2 0.291793 7.940086 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= 0.291793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247731 6.741113 2 0.291689 7.937274 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= 0.291689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247737 6.741257 2 0.291694 7.937405 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.919458995185423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9816 % Double Excitation Contribution : 94.0184 % ||T1||/||T2|| : 0.2522 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 | | 0.079522 | | 6 5 | 1 2 | 97 | | -0.222230 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.717978 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.233569 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.557787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.048915 Printed all double excitations greater than 0.193926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0330 % Double Excitation Contribution : 99.9670 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.006465 | | 1 2 | 7 1 | 52 | | -0.006605 | | 2 1 | 5 3 | 35 | | -0.010989 | | 4 3 | 1 1 | 73 | | -0.006465 | | 4 3 | 2 1 | 74 | | -0.006605 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.483516 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.483516 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483516 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.483516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.003632 Printed all double excitations greater than 0.199967 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249814 6.797789 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249719 6.795206 Converged root to diff. 0.000095 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.961434037063029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0984 % Double Excitation Contribution : 93.9016 % ||T1||/||T2|| : 0.2548 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 | | 0.080522 | | 6 5 | 1 2 | 97 | | -0.224387 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.717803 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.232950 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.557211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.049390 Printed all double excitations greater than 0.193806 ******************************************************************************* -------------------------- 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= 0.386209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1955975947 5.3224813012 2 0.2550118943 6.9392266340 3 0.2740794868 7.4580822207 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.015555680321739 @@ 2 2 -108.956141380763867 @@ 2 3 -108.937073788217987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0524 % Double Excitation Contribution (+/-): 2.7327 % / 95.2149 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.101946 | | 2 1 | 2 3 | 32 | | 0.043344 | | 2 1 | 3 3 | 33 | | 0.037314 | | 6 5 | 1 2 | 97 | | -0.076059 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207251 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639530 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.656274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.028652 Printed all double excitations greater than 0.197937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6537 % Double Excitation Contribution (+/-): 34.4210 % / 54.9253 % ||T1||/||T2|| : 0.3453 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 | | 0.317171 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.222484 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.573414 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.589678 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.346687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.065280 Printed all double excitations greater than 0.189046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1918 % Double Excitation Contribution (+/-): 0.1412 % / 99.6670 % ||T1||/||T2|| : 0.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.021837 | | 1 2 | 7 1 | 52 | | -0.010479 | | 1 2 | 9 1 | 54 | | 0.010099 | | 2 1 | 5 3 | 35 | | 0.021606 | | 4 3 | 1 1 | 73 | | -0.021836 | | 4 3 | 2 1 | 74 | | -0.010479 | | 4 3 | 3 1 | 75 | | -0.010098 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.487976 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.487979 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.487975 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.487977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.008759 Printed all double excitations greater than 0.199808 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= 0.274079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201327 5.478384 2 0.261657 7.120054 3 0.279832 7.614618 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= 0.279832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201048 5.470806 2 0.261343 7.111501 3 0.279552 7.607008 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= 0.279552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201062 5.471181 2 0.261355 7.111826 3 0.279566 7.607378 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.931587251954639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0147 % Double Excitation Contribution (+/-): 2.7729 % / 95.2124 % ||T1||/||T2|| : 0.1434 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 | | -0.105090 | | 2 1 | 2 3 | 32 | | 0.043672 | | 2 1 | 3 3 | 33 | | 0.037711 | | 6 5 | 1 2 | 97 | | -0.068306 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207053 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639520 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.655373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.028388 Printed all double excitations greater than 0.197975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3726 % Double Excitation Contribution (+/-): 34.0652 % / 54.5622 % ||T1||/||T2|| : 0.3582 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 | | 0.327567 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.223468 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.570460 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.587210 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.345013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.067446 Printed all double excitations greater than 0.188284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1954 % Double Excitation Contribution (+/-): 0.1407 % / 99.6639 % ||T1||/||T2|| : 0.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 48 | | 0.022176 | | 1 2 | 7 1 | 52 | | -0.010521 | | 1 2 | 9 1 | 54 | | 0.010146 | | 2 1 | 5 3 | 35 | | 0.021644 | | 4 3 | 1 1 | 73 | | -0.022176 | | 4 3 | 2 1 | 74 | | -0.010521 | | 4 3 | 3 1 | 75 | | -0.010146 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.487745 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.487745 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.487745 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.487745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.008840 Printed all double excitations greater than 0.199805 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= 0.261355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201937 5.494994 2 0.262361 7.139199 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= 0.262361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201889 5.493690 2 0.262312 7.137867 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.948841498215941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0124 % Double Excitation Contribution (+/-): 2.7788 % / 95.2089 % ||T1||/||T2|| : 0.1433 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 | | -0.105602 | | 2 1 | 2 3 | 32 | | 0.043727 | | 2 1 | 3 3 | 33 | | 0.037777 | | 6 5 | 1 2 | 97 | | -0.067225 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207050 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639505 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.655252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.028372 Printed all double excitations greater than 0.197977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4786 % Double Excitation Contribution (+/-): 34.0129 % / 54.5086 % ||T1||/||T2|| : 0.3601 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 | | 0.329066 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.223561 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.570021 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.586866 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.344781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.067760 Printed all double excitations greater than 0.188172 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204693 5.569972 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204566 5.566528 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204572 5.566683 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.006581443151447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9995 % Double Excitation Contribution (+/-): 2.7948 % / 95.2057 % ||T1||/||T2|| : 0.1428 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 | | -0.107032 | | 2 1 | 2 3 | 32 | | 0.043884 | | 2 1 | 3 3 | 33 | | 0.037963 | | 6 5 | 1 2 | 97 | | -0.063568 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.206939 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639516 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.654777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.028280 Printed all double excitations greater than 0.197990 ******************************************************************************* -------------------------- 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= 0.418179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2412056590 6.5635398608 2 0.2854588037 7.7677291844 3 0.3323667253 9.0441586619 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.969947616061319 @@ 3 2 -108.925694471337707 @@ 3 3 -108.878786549725746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6036 % Double Excitation Contribution : 94.3964 % ||T1||/||T2|| : 0.2436 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 | | 0.076147 | | 7 5 | 1 2 | 97 | | -0.215105 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.235685 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.718573 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.559482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.047344 Printed all double excitations greater than 0.194316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0326 % Double Excitation Contribution : 99.9674 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | -0.006400 | | 1 3 | 7 1 | 60 | | 0.006518 | | 3 1 | 5 3 | 35 | | -0.010975 | | 4 2 | 1 1 | 46 | | -0.006400 | | 4 2 | 2 1 | 47 | | -0.006518 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.484304 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.484304 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.484304 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.484304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.003610 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7620 % Double Excitation Contribution : 99.2380 % ||T1||/||T2|| : 0.0876 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 | | 0.023073 | | 3 1 | 1 3 | 31 | | -0.039292 | | 3 1 | 2 3 | 32 | | 0.018784 | | 7 5 | 1 2 | 97 | | 0.068223 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.434063 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.218790 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.017459 Printed all double excitations greater than 0.199236 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= 0.332367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245728 6.686597 2 0.289774 7.885150 3 0.336806 9.164960 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= 0.336806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245506 6.680551 2 0.289559 7.879308 3 0.336586 9.158983 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= 0.336586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245518 6.680875 2 0.289570 7.879598 3 0.336597 9.159279 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.874555948414965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8527 % Double Excitation Contribution : 94.1473 % ||T1||/||T2|| : 0.2493 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 | | 0.078403 | | 7 5 | 1 2 | 97 | | -0.219823 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.234260 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.718189 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.558377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.048385 Printed all double excitations greater than 0.194059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0328 % Double Excitation Contribution : 99.9672 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | -0.006437 | | 1 3 | 7 1 | 60 | | 0.006576 | | 3 1 | 5 3 | 35 | | -0.010983 | | 4 2 | 1 1 | 46 | | -0.006437 | | 4 2 | 2 1 | 47 | | -0.006576 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.483778 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.483778 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483778 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.483778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.003623 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8175 % Double Excitation Contribution : 99.1825 % ||T1||/||T2|| : 0.0908 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 | | 0.024281 | | 3 1 | 1 3 | 31 | | -0.040217 | | 3 1 | 2 3 | 32 | | 0.018954 | | 7 5 | 1 2 | 97 | | 0.071147 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.431074 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.221027 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.018084 Printed all double excitations greater than 0.199181 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= 0.289570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247837 6.743985 2 0.291793 7.940086 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= 0.291793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247731 6.741113 2 0.291689 7.937274 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= 0.291689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247737 6.741257 2 0.291694 7.937405 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.919458995185323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9816 % Double Excitation Contribution : 94.0184 % ||T1||/||T2|| : 0.2522 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 | | 0.079522 | | 7 5 | 1 2 | 97 | | -0.222230 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.233569 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.717978 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.557787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.048915 Printed all double excitations greater than 0.193926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0330 % Double Excitation Contribution : 99.9670 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 56 | | -0.006465 | | 1 3 | 7 1 | 60 | | 0.006605 | | 3 1 | 5 3 | 35 | | -0.010989 | | 4 2 | 1 1 | 46 | | -0.006465 | | 4 2 | 2 1 | 47 | | -0.006605 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.483516 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.483516 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483516 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.483516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.003632 Printed all double excitations greater than 0.199967 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249814 6.797789 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249719 6.795206 Converged root to diff. 0.000095 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.961434037063029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0984 % Double Excitation Contribution : 93.9016 % ||T1||/||T2|| : 0.2548 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 | | 0.080522 | | 7 5 | 1 2 | 97 | | -0.224387 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.232950 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.717803 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.557211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.049390 Printed all double excitations greater than 0.193806 ******************************************************************************* -------------------------- 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= 0.386209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1955975569 5.3224802702 2 0.2550118789 6.9392262160 3 0.3125866160 8.5059145079 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.015555718210265 @@ 3 2 -108.956141396125929 @@ 3 3 -108.898566659027694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0524 % Double Excitation Contribution (+/-): 2.7327 % / 95.2149 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.101945 | | 3 1 | 2 3 | 32 | | 0.043343 | | 3 1 | 3 3 | 33 | | 0.037314 | | 7 5 | 1 2 | 97 | | -0.076059 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207251 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639530 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.656273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.028652 Printed all double excitations greater than 0.197937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6537 % Double Excitation Contribution (+/-): 34.4210 % / 54.9253 % ||T1||/||T2|| : 0.3453 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 | | 0.317171 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.589677 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.222484 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.573414 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.346688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.065280 Printed all double excitations greater than 0.189046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9276 % Double Excitation Contribution (+/-): 4.4305 % / 93.6420 % ||T1||/||T2|| : 0.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.046132 | | 7 5 | 1 2 | 97 | | 0.124641 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.624855 | | 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.600949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8771 Printed all single excitations greater than 0.027768 Printed all double excitations greater than 0.198063 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= 0.312587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199432 5.426832 2 0.259467 7.060444 3 0.315397 8.582392 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= 0.315397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199291 5.422979 2 0.259305 7.056046 3 0.315293 8.579549 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= 0.315293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199296 5.423122 2 0.259310 7.056193 3 0.315296 8.579651 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.895856899643533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0246 % Double Excitation Contribution (+/-): 2.7606 % / 95.2148 % ||T1||/||T2|| : 0.1438 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 | | -0.104104 | | 3 1 | 2 3 | 32 | | 0.043555 | | 3 1 | 3 3 | 33 | | 0.037578 | | 7 5 | 1 2 | 97 | | -0.070723 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207124 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639552 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.655667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.028458 Printed all double excitations greater than 0.197965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1347 % Double Excitation Contribution (+/-): 34.1829 % / 54.6824 % ||T1||/||T2|| : 0.3540 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 | | 0.324159 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.588027 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.223179 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.571442 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.345580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.066737 Printed all double excitations greater than 0.188537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0581 % Double Excitation Contribution (+/-): 4.4266 % / 93.5153 % ||T1||/||T2|| : 0.1450 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 | | -0.046162 | | 7 5 | 1 2 | 97 | | 0.129933 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.625759 | | 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.600966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8785 Printed all single excitations greater than 0.028692 Printed all double excitations greater than 0.197931 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= 0.259310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202034 5.497632 2 0.262474 7.142277 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= 0.262474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201883 5.493513 2 0.262302 7.137590 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= 0.262302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201891 5.493742 2 0.262316 7.137976 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.948837481675270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0107 % Double Excitation Contribution (+/-): 2.7789 % / 95.2104 % ||T1||/||T2|| : 0.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.105566 | | 3 1 | 2 3 | 32 | | 0.043720 | | 3 1 | 3 3 | 33 | | 0.037771 | | 7 5 | 1 2 | 97 | | -0.067168 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207022 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639514 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.655237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.028360 Printed all double excitations greater than 0.197979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4842 % Double Excitation Contribution (+/-): 34.0099 % / 54.5059 % ||T1||/||T2|| : 0.3602 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 | | 0.329153 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.586826 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.223585 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.569996 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.344776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.067777 Printed all double excitations greater than 0.188166 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204693 5.569970 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204566 5.566528 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204572 5.566683 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.006581421626251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9995 % Double Excitation Contribution (+/-): 2.7949 % / 95.2056 % ||T1||/||T2|| : 0.1428 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 | | -0.107033 | | 3 1 | 2 3 | 32 | | 0.043884 | | 3 1 | 3 3 | 33 | | 0.037963 | | 7 5 | 1 2 | 97 | | -0.063570 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.206940 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639516 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.654776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.028281 Printed all double excitations greater than 0.197990 ******************************************************************************* -------------------------- 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= 0.361636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2266416053 6.1672317989 2 0.2759633527 7.5093448187 3 0.2906096700 7.9078913854 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.984511669798948 @@ 4 2 -108.935189922347533 @@ 4 3 -108.920543605071487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.010995 | | 2 3 | 11 1 | 50 | | 0.003509 | | 3 2 | 5 1 | 29 | | -0.010995 | | 3 2 | 11 1 | 35 | | -0.003509 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491470 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491470 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491470 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.003268 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1261 % Double Excitation Contribution : 98.8739 % ||T1||/||T2|| : 0.1067 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 | | 0.065659 | | 2 3 | 2 1 | 41 | | -0.026378 | | 2 3 | 3 1 | 42 | | -0.021439 | | 3 2 | 1 1 | 25 | | 0.065659 | | 3 2 | 2 1 | 26 | | -0.026378 | | 3 2 | 3 1 | 27 | | -0.021439 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.293726 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.605291 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.605291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9110 Printed all single excitations greater than 0.021223 Printed all double excitations greater than 0.198871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6824 % Double Excitation Contribution : 99.3176 % ||T1||/||T2|| : 0.0829 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 | | 0.052699 | | 2 3 | 2 1 | 41 | | -0.018971 | | 3 2 | 1 1 | 25 | | 0.052699 | | 3 2 | 2 1 | 26 | | -0.018971 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.640702 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.243633 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.640702 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.243633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.016521 Printed all double excitations greater than 0.199316 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= 0.290610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229178 6.236257 2 0.279125 7.595382 3 0.293407 7.984018 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= 0.293407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229081 6.233599 2 0.279006 7.592149 3 0.293299 7.981082 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= 0.293299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229084 6.233702 2 0.279011 7.592273 3 0.293304 7.981195 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.917849738219132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011009 | | 2 3 | 11 1 | 50 | | 0.003510 | | 3 2 | 5 1 | 29 | | -0.011009 | | 3 2 | 11 1 | 35 | | -0.003510 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491458 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491458 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491458 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.003272 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2269 % Double Excitation Contribution : 98.7731 % ||T1||/||T2|| : 0.1114 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 | | 0.068857 | | 2 3 | 2 1 | 41 | | -0.027222 | | 3 2 | 1 1 | 25 | | 0.068857 | | 3 2 | 2 1 | 26 | | -0.027222 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.290074 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.208755 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.601077 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.208755 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.601077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.022153 Printed all double excitations greater than 0.198769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6674 % Double Excitation Contribution : 99.3326 % ||T1||/||T2|| : 0.0820 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 | | 0.052212 | | 2 3 | 2 1 | 41 | | -0.018609 | | 3 2 | 1 1 | 25 | | 0.052212 | | 3 2 | 2 1 | 26 | | -0.018609 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.636570 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.256131 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.636570 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.256131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.016339 Printed all double excitations greater than 0.199332 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= 0.279011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229579 6.247156 2 0.279615 7.608698 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= 0.279615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229558 6.246588 2 0.279589 7.608011 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.931564021505906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011007 | | 2 3 | 11 1 | 50 | | 0.003510 | | 3 2 | 5 1 | 29 | | -0.011007 | | 3 2 | 11 1 | 35 | | -0.003510 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491456 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491456 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491456 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003271 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2468 % Double Excitation Contribution : 98.7532 % ||T1||/||T2|| : 0.1124 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 | | 0.069470 | | 2 3 | 2 1 | 41 | | -0.027389 | | 3 2 | 1 1 | 25 | | 0.069470 | | 3 2 | 2 1 | 26 | | -0.027389 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.289461 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.211425 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.600131 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.211425 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.600131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.022332 Printed all double excitations greater than 0.198749 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231247 6.292544 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231191 6.291015 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.979962731842079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011018 | | 2 3 | 11 1 | 50 | | 0.003511 | | 3 2 | 5 1 | 29 | | -0.011018 | | 3 2 | 11 1 | 35 | | -0.003511 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491448 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491448 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491448 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003274 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- 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= 0.373739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1542602039 4.1976336755 2 0.2065558572 5.6206707909 3 0.3086745918 8.3994629131 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.056893071210155 @@ 4 2 -109.004597417871949 @@ 4 3 -108.902478683276343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2530 % Double Excitation Contribution (+/-): 0.0637 % / 99.6833 % ||T1||/||T2|| : 0.0504 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 | | -0.031044 | | 2 3 | 5 1 | 44 | | 0.010689 | | 3 2 | 1 1 | 25 | | -0.031044 | | 3 2 | 5 1 | 29 | | 0.010689 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479170 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487298 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479170 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.010060 Printed all double excitations greater than 0.199747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7428 % Double Excitation Contribution (+/-): 0.2095 % / 99.0477 % ||T1||/||T2|| : 0.0865 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 | | 0.056909 | | 3 2 | 1 1 | 25 | | -0.056909 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.458169 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.502055 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.458169 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.502055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.017237 Printed all double excitations greater than 0.199256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7600 % Double Excitation Contribution (+/-): 11.3712 % / 85.8688 % ||T1||/||T2|| : 0.1685 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 | | -0.102891 | | 2 3 | 2 1 | 41 | | 0.043783 | | 3 2 | 1 1 | 25 | | 0.102891 | | 3 2 | 2 1 | 26 | | -0.043783 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.371049 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.424177 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.217968 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.349244 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.217968 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.424177 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.349244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.033227 Printed all double excitations greater than 0.197221 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= 0.308675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156805 4.266877 2 0.209490 5.700514 3 0.311612 8.479405 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= 0.311612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156692 4.263811 2 0.209361 5.697014 3 0.311485 8.475931 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= 0.311485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156697 4.263945 2 0.209367 5.697166 3 0.311490 8.476071 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.899663377488082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2513 % Double Excitation Contribution (+/-): 0.0635 % / 99.6852 % ||T1||/||T2|| : 0.0502 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 | | -0.030903 | | 2 3 | 5 1 | 44 | | 0.010696 | | 3 2 | 1 1 | 25 | | -0.030903 | | 3 2 | 5 1 | 29 | | 0.010696 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479309 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487163 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479309 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.010027 Printed all double excitations greater than 0.199749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7399 % Double Excitation Contribution (+/-): 0.2042 % / 99.0559 % ||T1||/||T2|| : 0.0863 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 | | 0.056762 | | 3 2 | 1 1 | 25 | | -0.056762 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.459488 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.501119 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.459488 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.501119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.017203 Printed all double excitations greater than 0.199259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9528 % Double Excitation Contribution (+/-): 11.3610 % / 85.6862 % ||T1||/||T2|| : 0.1744 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 | | -0.106956 | | 2 3 | 2 1 | 41 | | 0.044597 | | 3 2 | 1 1 | 25 | | 0.106956 | | 3 2 | 2 1 | 26 | | -0.044597 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.365683 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.423130 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.217792 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.352003 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.217792 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.423130 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.352003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.034367 Printed all double excitations greater than 0.197025 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= 0.209367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160435 4.365648 2 0.213647 5.813637 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= 0.213647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160284 4.361548 2 0.213475 5.808949 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= 0.213475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160290 4.361715 2 0.213482 5.809137 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.997671417514624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2496 % Double Excitation Contribution (+/-): 0.0632 % / 99.6872 % ||T1||/||T2|| : 0.0500 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 | | -0.030749 | | 2 3 | 5 1 | 44 | | 0.010716 | | 3 2 | 1 1 | 25 | | -0.030749 | | 3 2 | 5 1 | 29 | | 0.010716 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479617 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486865 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479617 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.009992 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7374 % Double Excitation Contribution (+/-): 0.1969 % / 99.0658 % ||T1||/||T2|| : 0.0862 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 | | 0.056615 | | 3 2 | 1 1 | 25 | | -0.056615 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.461401 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499747 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.461401 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.017174 Printed all double excitations greater than 0.199261 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162127 4.411690 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162064 4.409987 Converged root to diff. 0.000063 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.049089219166135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2488 % Double Excitation Contribution (+/-): 0.0631 % / 99.6880 % ||T1||/||T2|| : 0.0499 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 | | -0.030680 | | 2 3 | 5 1 | 44 | | 0.010728 | | 3 2 | 1 1 | 25 | | -0.030680 | | 3 2 | 5 1 | 29 | | 0.010728 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479686 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486793 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479686 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.009976 Printed all double excitations greater than 0.199751 ******************************************************************************* -------------------------- 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= 0.526503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0247097210 0.6723857110 2 0.0923786916 2.5137520688 3 0.3438301018 9.3560930022 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.186443554097195 @@ 5 2 -109.118774583508710 @@ 5 3 -108.867323173295816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5331 % Double Excitation Contribution : 3.4669 % ||T1||/||T2|| : 5.2768 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 | | -0.675953 | | 7 3 | 1 1 | 101 | | -0.675953 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.038309 | | 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | -0.038309 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059031 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6039 % Double Excitation Contribution : 3.3961 % ||T1||/||T2|| : 5.3334 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 | | 0.693535 | | 7 3 | 1 1 | 101 | | -0.693535 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073094 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8055 % Double Excitation Contribution : 7.1945 % ||T1||/||T2|| : 3.5916 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 | | 0.927860 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.053833 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.100099 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.053967 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.059632 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.059632 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.064348 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.064348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192671 Printed all double excitations greater than 0.053645 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= 0.343830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101119 2.751581 2 0.115365 3.139234 3 0.367597 10.002823 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= 0.367597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093525 2.544956 2 0.112870 3.071342 3 0.364725 9.924661 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= 0.364725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094472 2.570725 2 0.113179 3.079746 3 0.365074 9.934179 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= 0.365074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094367 2.567869 2 0.113142 3.078763 3 0.365037 9.933150 Converged root to diff. 0.000038 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.846116731597931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6255 % Double Excitation Contribution : 3.3745 % ||T1||/||T2|| : 5.3511 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 | | 0.277440 | | 6 2 | 1 1 | 85 | | -0.656636 | | 7 3 | 1 1 | 101 | | -0.656636 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060721 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4232 % Double Excitation Contribution : 3.5768 % ||T1||/||T2|| : 5.1921 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 | | 0.692539 | | 7 3 | 1 1 | 101 | | -0.692539 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072880 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6027 % Double Excitation Contribution : 7.3973 % ||T1||/||T2|| : 3.5381 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 | | 0.906372 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103304 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.054703 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.056037 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.058675 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.056037 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.058675 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068517 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.192461 Printed all double excitations greater than 0.054396 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= 0.113142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134596 3.662536 2 0.153503 4.177042 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= 0.153503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131760 3.585375 2 0.146474 3.985755 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= 0.146474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132268 3.599193 2 0.147748 4.020429 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= 0.147748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132177 3.596713 2 0.147519 4.014194 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= 0.147519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132193 3.597145 2 0.147555 4.015172 Converged root to diff. -0.000036 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.063598406863861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1991 % Double Excitation Contribution : 3.8009 % ||T1||/||T2|| : 5.0309 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 | | 0.691349 | | 7 3 | 1 1 | 101 | | -0.691349 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072382 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4733 % Double Excitation Contribution : 3.5267 % ||T1||/||T2|| : 5.2302 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 | | 0.389268 | | 6 2 | 1 1 | 85 | | -0.625503 | | 7 3 | 1 1 | 101 | | -0.625503 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060445 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037559 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133281 3.626749 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133207 3.624748 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.077946229154250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1848 % Double Excitation Contribution : 3.8152 % ||T1||/||T2|| : 5.0210 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 | | 0.691274 | | 7 3 | 1 1 | 101 | | -0.691274 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072345 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039065 ******************************************************************************* -------------------------- 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= 0.228086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0182820510 0.4974799134 2 0.0690188461 1.8780983380 3 0.2161443750 5.8815876336 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.192871224084485 @@ 5 2 -109.142134429003477 @@ 5 3 -108.995008900044553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3418 % Double Excitation Contribution (+/-): 0.1509 % / 0.5074 % ||T1||/||T2|| : 12.2849 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 | | 0.692203 | | 7 3 | 1 1 | 101 | | 0.692203 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004045 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003731 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007702 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005049 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003412 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003548 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006711 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004275 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007702 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006711 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005049 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003412 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003548 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004275 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004045 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003731 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004087 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009651 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003871 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005820 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003473 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003347 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005556 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003705 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011124 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003656 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005820 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003473 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003347 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005556 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003656 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004616 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004310 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009651 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003829 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003871 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011124 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004087 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006704 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005017 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003705 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003295 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011569 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006569 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003646 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006970 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011569 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006970 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003567 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004865 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003819 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003710 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003385 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003624 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008113 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003990 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003262 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003567 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003329 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013963 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003426 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004385 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003280 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005458 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006503 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004192 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003531 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011692 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003245 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005399 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005095 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006947 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003668 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011692 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005399 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005095 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004177 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011569 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006970 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003295 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011569 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006569 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003646 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006970 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004865 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003819 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003710 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003385 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003624 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008113 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003567 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003990 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003262 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003567 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003329 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011692 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005399 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005095 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005458 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006503 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004192 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004385 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003280 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003531 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006947 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003668 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005095 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013963 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003426 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011692 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003245 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005399 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004177 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003829 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006704 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005017 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004616 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3685 % Double Excitation Contribution (+/-): 0.1039 % / 0.5276 % ||T1||/||T2|| : 12.5442 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 | | -0.699994 | | 7 3 | 1 1 | 101 | | 0.699994 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003515 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006834 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005264 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003694 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005790 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003951 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006834 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005790 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005264 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003694 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003951 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003515 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003488 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005830 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006618 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004660 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005604 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009544 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006437 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003475 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004827 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005717 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005273 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009259 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003631 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005604 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003475 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004827 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003631 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005717 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005273 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005763 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005830 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003319 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006618 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004660 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009259 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003488 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009544 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006437 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003297 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011407 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006428 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003602 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006880 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003679 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003499 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003795 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003347 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007107 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003801 | | 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003259 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006610 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012877 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005313 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003623 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011415 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005293 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005035 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003520 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004025 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003297 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011407 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006428 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003602 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006880 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003679 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003499 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003795 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003347 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007107 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 | | 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003259 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003520 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005313 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003623 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005035 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006610 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012877 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011415 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005293 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004025 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005697 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003802 | | 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003192 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008647 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005689 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005476 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006152 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005697 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003802 | | 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003192 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005763 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008647 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003319 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005689 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005476 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.003179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0184 % Double Excitation Contribution (+/-): 0.1464 % / 0.8351 % ||T1||/||T2|| : 10.0439 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 | | 0.949900 | | 5 1 | 2 3 | 58 | | -0.227104 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025466 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019815 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= 0.216144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018349 0.499300 2 0.069648 1.895221 3 0.216459 5.890142 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= 0.216459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018348 0.499264 2 0.069632 1.894790 3 0.216451 5.889926 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.994702468199748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3421 % Double Excitation Contribution (+/-): 0.1507 % / 0.5072 % ||T1||/||T2|| : 12.2878 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 | | 0.692151 | | 7 3 | 1 1 | 101 | | 0.692151 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004049 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003732 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007713 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005050 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003416 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003548 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006722 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004281 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007713 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006722 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005050 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003416 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003548 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004281 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004049 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003732 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004082 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009639 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003865 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005804 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003469 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003345 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005557 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003707 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011114 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003654 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005804 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003469 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003345 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005557 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003654 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004610 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004306 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009639 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003826 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003865 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011114 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004082 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006695 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005012 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003707 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003291 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011566 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006568 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003646 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006969 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011566 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006969 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003568 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004869 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003821 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003710 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003384 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003623 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008114 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003988 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003258 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003568 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003331 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013966 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003426 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004385 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003279 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005455 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006499 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004188 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003529 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011689 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005398 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005095 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006944 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003667 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011689 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005398 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005095 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004177 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011566 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006969 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003291 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011566 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006568 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003646 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006969 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004869 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003821 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003710 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003384 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003623 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008114 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003568 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003988 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003258 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003568 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003331 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011689 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005398 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005095 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005455 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006499 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004188 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004385 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003279 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003529 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006944 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003667 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005095 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013966 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003426 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011689 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005398 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004177 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003826 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006695 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005012 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004610 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3681 % Double Excitation Contribution (+/-): 0.1037 % / 0.5281 % ||T1||/||T2|| : 12.5403 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 | | -0.699974 | | 7 3 | 1 1 | 101 | | 0.699974 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003519 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006856 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005270 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003698 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005803 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003963 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006856 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005803 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005270 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003698 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003963 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003519 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003482 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005945 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006687 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004718 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005570 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009548 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006437 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003473 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004828 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005715 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005271 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009244 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003630 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005570 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003473 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004828 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003630 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005715 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005271 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005736 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005945 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003310 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006687 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004718 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009244 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003482 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009548 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006437 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003297 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011406 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006429 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003603 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006880 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003680 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003496 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003795 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003347 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007109 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003804 | | 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003260 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006570 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012870 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005321 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003627 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003463 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011414 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005293 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005036 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003521 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004027 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003297 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011406 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006429 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003603 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006880 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003680 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003496 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003795 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003347 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007109 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003804 | | 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003260 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003521 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005321 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003627 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003463 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005036 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006570 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012870 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011414 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005293 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004027 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005698 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003802 | | 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003193 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008643 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005689 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005476 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006153 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005698 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003802 | | 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003193 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005736 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008643 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003310 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005689 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005476 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0183 % Double Excitation Contribution (+/-): 0.1464 % / 0.8353 % ||T1||/||T2|| : 10.0433 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 | | 0.949830 | | 5 1 | 2 3 | 58 | | -0.227211 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025483 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019816 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= 0.069632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019104 0.519856 2 0.076403 2.079032 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= 0.076403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019063 0.518741 2 0.076133 2.071672 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= 0.076133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019064 0.518769 2 0.076143 2.071967 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.135009873374131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3463 % Double Excitation Contribution (+/-): 0.1493 % / 0.5044 % ||T1||/||T2|| : 12.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691555 | | 7 3 | 1 1 | 101 | | 0.691555 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004097 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003741 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007838 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005067 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003442 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003551 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006794 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004333 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007838 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006794 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005067 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003442 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003551 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004333 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004097 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003741 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004045 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009576 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003828 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005542 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003402 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003323 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005572 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003726 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011054 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003630 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005542 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003402 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003323 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005572 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003630 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004565 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004279 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009576 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003793 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003828 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011054 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004045 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006590 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004956 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003726 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003256 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011518 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006546 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003637 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006957 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011518 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006957 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003580 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004900 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003842 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003689 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003347 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003607 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008125 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003957 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003580 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003341 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013834 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003399 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004366 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003254 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005396 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006455 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004163 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003523 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011647 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003239 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005388 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005088 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006915 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003658 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011647 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005388 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005088 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004173 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011518 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006957 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003256 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011518 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006546 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003637 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006957 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004900 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003842 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003689 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003347 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003607 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008125 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003580 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003957 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003580 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003341 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011647 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005388 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005088 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005396 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006455 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004163 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004366 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003254 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003523 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006915 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003658 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005088 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013834 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003399 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011647 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003239 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005388 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004173 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003793 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006590 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004956 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004565 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3637 % Double Excitation Contribution (+/-): 0.1014 % / 0.5349 % ||T1||/||T2|| : 12.4961 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 | | -0.699750 | | 7 3 | 1 1 | 101 | | 0.699750 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003576 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007087 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005339 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003742 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005932 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004090 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007087 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005932 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005339 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003742 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004090 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003576 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003427 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007135 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007386 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005288 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005145 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009593 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006433 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003461 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004835 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005710 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005253 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009135 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003611 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005145 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003461 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004835 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003611 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005710 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005253 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005412 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007135 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003204 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007386 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005288 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009135 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003427 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009593 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006433 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003298 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011388 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006432 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003608 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006883 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003684 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003456 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003803 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003345 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007125 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003825 | | 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003268 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006113 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012888 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005392 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003668 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003466 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011392 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005291 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005039 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003526 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004035 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003298 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011388 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006432 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003608 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006883 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003684 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003456 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003803 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003345 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007125 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003825 | | 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003268 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003526 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005392 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003668 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003466 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005039 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006113 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012888 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011392 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005291 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004035 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005698 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003805 | | 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003201 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008614 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005681 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005471 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006150 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005698 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003805 | | 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003201 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005412 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008614 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003204 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005681 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005471 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003191 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.019064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019332 0.526064 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.019332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.019332 0.526037 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.191821763823640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3479 % Double Excitation Contribution (+/-): 0.1487 % / 0.5034 % ||T1||/||T2|| : 12.3426 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 | | 0.691355 | | 7 3 | 1 1 | 101 | | 0.691355 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004113 | | 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003740 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007880 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005075 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003451 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003553 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006818 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004351 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007880 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006818 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005075 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003451 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003553 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004351 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004113 | | 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003740 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004032 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009551 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003814 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005450 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003378 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003315 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005577 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003732 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011030 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003620 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005450 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003378 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003315 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005577 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003620 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004548 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004269 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009551 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003781 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003814 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011030 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004032 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006552 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004936 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003732 | | 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003243 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011502 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006538 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003634 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006953 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011502 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006953 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003582 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004908 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003847 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003682 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003333 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003602 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008128 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003946 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003582 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003343 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013785 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003389 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004355 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003246 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005373 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006440 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004154 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003519 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011632 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003237 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005385 | | 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005086 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006905 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003655 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011632 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005385 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005086 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004171 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011502 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006953 | | 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003243 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011502 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006538 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003634 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006953 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004908 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003847 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003682 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003333 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003602 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008128 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003582 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003946 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003582 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003343 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011632 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005385 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005086 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005373 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006440 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004154 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004355 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003246 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003519 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006905 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003655 | | 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005086 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013785 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003389 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011632 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003237 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005385 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004171 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003781 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006552 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004936 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004548 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003230 ******************************************************************************* -------------------------- 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= 0.538491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1213356305 3.3017104588 2 0.2297211324 6.2510299947 3 0.4692934012 12.7701230463 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.089817644608786 @@ 6 2 -108.981432142675118 @@ 6 3 -108.741859873903550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0224 % Double Excitation Contribution : 3.9776 % ||T1||/||T2|| : 4.9133 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 | | 0.974853 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061722 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.071965 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.040114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2705 % Double Excitation Contribution : 3.7295 % ||T1||/||T2|| : 5.0806 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 | | 0.962947 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054059 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054645 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.045542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1784 % Double Excitation Contribution : 64.8216 % ||T1||/||T2|| : 0.7367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.569777 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.249457 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.596453 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.368575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.118623 Printed all double excitations greater than 0.161024 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= 0.469293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127906 3.480489 2 0.235875 6.418487 3 0.473721 12.890600 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= 0.473721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127520 3.469993 2 0.235508 6.408486 3 0.473453 12.883308 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= 0.473453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127542 3.470595 2 0.235529 6.409060 3 0.473472 12.883841 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.737680817598815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8759 % Double Excitation Contribution : 4.1241 % ||T1||/||T2|| : 4.8216 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 | | 0.973969 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062606 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076357 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.041377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2432 % Double Excitation Contribution : 3.7568 % ||T1||/||T2|| : 5.0614 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 | | 0.962358 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.053732 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054830 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.045133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1878 % Double Excitation Contribution : 63.8122 % ||T1||/||T2|| : 0.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.577528 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.244363 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.591230 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.368426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.120313 Printed all double excitations greater than 0.159765 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= 0.235529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143658 3.909134 2 0.251381 6.840414 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= 0.251381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142808 3.886005 2 0.250521 6.817010 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= 0.250521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142855 3.887281 2 0.250565 6.818233 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.960587814076348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4987 % Double Excitation Contribution : 4.5013 % ||T1||/||T2|| : 4.6061 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 | | 0.971611 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064531 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044887 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.086566 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.044525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1689 % Double Excitation Contribution : 3.8311 % ||T1||/||T2|| : 5.0102 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 | | 0.960717 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052737 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054981 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.043956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039146 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148172 4.031962 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147930 4.025392 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147941 4.025677 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.063212363778376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3742 % Double Excitation Contribution : 4.6258 % ||T1||/||T2|| : 4.5407 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 | | 0.970793 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065060 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.046859 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089682 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.045551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043015 ******************************************************************************* -------------------------- 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= 0.551584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0876195028 2.3842479549 2 0.1962005349 5.3388881367 3 0.4870388019 13.2529999626 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.123533772270292 @@ 6 2 -109.014952740190495 @@ 6 3 -108.724114473206456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9856 % Double Excitation Contribution (+/-): 0.1917 % / 0.8227 % ||T1||/||T2|| : 9.8783 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 | | 0.983164 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025681 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.026183 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.020592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.1301 % / 0.8089 % ||T1||/||T2|| : 10.2713 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 | | 0.966589 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027622 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.026000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9744 % Double Excitation Contribution (+/-): 8.5055 % / 72.5201 % ||T1||/||T2|| : 0.4839 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 | | -0.148216 | | 5 2 | 2 1 | 50 | | -0.106469 | | 6 1 | 1 2 | 17 | | -0.374054 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.610866 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.238229 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.509872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.087119 Printed all double excitations greater than 0.180028 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= 0.487039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092801 2.525232 2 0.200989 5.469182 3 0.492195 13.393307 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= 0.492195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092419 2.514845 2 0.200635 5.459554 3 0.491809 13.382797 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= 0.491809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092447 2.515602 2 0.200661 5.460252 3 0.491841 13.383668 Converged root to diff. -0.000032 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.719312505252219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.1878 % / 0.8387 % ||T1||/||T2|| : 9.8193 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 | | 0.982850 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025338 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027282 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.021251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0608 % Double Excitation Contribution (+/-): 0.1285 % / 0.8107 % ||T1||/||T2|| : 10.2700 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 | | 0.966108 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027446 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.025850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3912 % Double Excitation Contribution (+/-): 7.8161 % / 69.7927 % ||T1||/||T2|| : 0.5371 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 | | -0.150190 | | 5 2 | 2 1 | 50 | | -0.109108 | | 6 1 | 1 2 | 17 | | -0.417050 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.590195 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.228159 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.511834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.094639 Printed all double excitations greater than 0.176192 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= 0.200661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108389 2.949411 2 0.216124 5.881032 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= 0.216124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107749 2.931997 2 0.215485 5.863637 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= 0.215485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107775 2.932707 2 0.215510 5.864332 Converged root to diff. -0.000026 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.995643025466393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9345 % Double Excitation Contribution (+/-): 0.1754 % / 0.8901 % ||T1||/||T2|| : 9.6362 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 | | 0.981744 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024119 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.030425 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0605 % Double Excitation Contribution (+/-): 0.1237 % / 0.8158 % ||T1||/||T2|| : 10.2683 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 | | 0.964393 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026739 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.019461 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.025231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019386 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111879 3.044383 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111738 3.040554 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111743 3.040685 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.099410139396795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9253 % Double Excitation Contribution (+/-): 0.1720 % / 0.9027 % ||T1||/||T2|| : 9.5940 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 | | 0.981422 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023766 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031121 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 ******************************************************************************* -------------------------- 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= 0.538491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1213356305 3.3017104588 2 0.2297211324 6.2510299947 3 0.4692934012 12.7701230463 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.089817644608786 @@ 7 2 -108.981432142675118 @@ 7 3 -108.741859873903550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0224 % Double Excitation Contribution : 3.9776 % ||T1||/||T2|| : 4.9133 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 | | 0.974853 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061722 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.071965 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.040114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2705 % Double Excitation Contribution : 3.7295 % ||T1||/||T2|| : 5.0806 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 | | 0.962947 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054059 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054645 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.045542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1784 % Double Excitation Contribution : 64.8216 % ||T1||/||T2|| : 0.7367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.569777 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.596453 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.249457 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.368575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.118623 Printed all double excitations greater than 0.161024 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= 0.469293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127906 3.480489 2 0.235875 6.418487 3 0.473721 12.890600 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= 0.473721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127520 3.469993 2 0.235508 6.408486 3 0.473453 12.883308 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= 0.473453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127542 3.470595 2 0.235529 6.409060 3 0.473472 12.883841 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.737680817598815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8759 % Double Excitation Contribution : 4.1241 % ||T1||/||T2|| : 4.8216 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 | | 0.973969 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062606 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076357 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.041377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2432 % Double Excitation Contribution : 3.7568 % ||T1||/||T2|| : 5.0614 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 | | 0.962358 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.053732 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054830 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.045133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1878 % Double Excitation Contribution : 63.8122 % ||T1||/||T2|| : 0.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.577528 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.591230 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.244363 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.368426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.120313 Printed all double excitations greater than 0.159765 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= 0.235529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143658 3.909134 2 0.251381 6.840414 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= 0.251381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142808 3.886005 2 0.250521 6.817010 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= 0.250521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142855 3.887281 2 0.250565 6.818233 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.960587814076348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4987 % Double Excitation Contribution : 4.5013 % ||T1||/||T2|| : 4.6061 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 | | 0.971611 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064531 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.086566 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044887 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1689 % Double Excitation Contribution : 3.8311 % ||T1||/||T2|| : 5.0102 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 | | 0.960717 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052737 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054981 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.043956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039146 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148172 4.031962 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147930 4.025392 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147941 4.025677 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.063212363778391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3742 % Double Excitation Contribution : 4.6258 % ||T1||/||T2|| : 4.5407 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 | | 0.970793 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065060 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089682 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.046859 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.045551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043015 ******************************************************************************* -------------------------- 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= 0.551584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0876195028 2.3842479549 2 0.1962005349 5.3388881367 3 0.4870388019 13.2529999626 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.123533772270292 @@ 7 2 -109.014952740190495 @@ 7 3 -108.724114473206456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9856 % Double Excitation Contribution (+/-): 0.1917 % / 0.8227 % ||T1||/||T2|| : 9.8783 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 | | 0.983164 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025681 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.020592 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.026183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.1301 % / 0.8089 % ||T1||/||T2|| : 10.2713 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 | | 0.966589 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027622 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.026000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9744 % Double Excitation Contribution (+/-): 8.5055 % / 72.5201 % ||T1||/||T2|| : 0.4839 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 | | -0.148216 | | 5 3 | 2 1 | 58 | | -0.106469 | | 7 1 | 1 2 | 17 | | -0.374054 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.610866 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.238229 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.509872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.087119 Printed all double excitations greater than 0.180028 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= 0.487039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092801 2.525232 2 0.200989 5.469182 3 0.492195 13.393307 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= 0.492195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092419 2.514845 2 0.200635 5.459554 3 0.491809 13.382797 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= 0.491809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092447 2.515602 2 0.200661 5.460252 3 0.491841 13.383668 Converged root to diff. -0.000032 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.719312505252219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.1878 % / 0.8387 % ||T1||/||T2|| : 9.8193 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 | | 0.982850 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025338 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.021251 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0608 % Double Excitation Contribution (+/-): 0.1285 % / 0.8107 % ||T1||/||T2|| : 10.2700 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 | | 0.966108 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027446 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.025850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3912 % Double Excitation Contribution (+/-): 7.8161 % / 69.7927 % ||T1||/||T2|| : 0.5371 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 | | -0.150190 | | 5 3 | 2 1 | 58 | | -0.109108 | | 7 1 | 1 2 | 17 | | -0.417050 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.590195 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.228159 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.511834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.094639 Printed all double excitations greater than 0.176192 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= 0.200661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108389 2.949411 2 0.216124 5.881032 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= 0.216124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107749 2.931997 2 0.215485 5.863637 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= 0.215485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107775 2.932707 2 0.215510 5.864332 Converged root to diff. -0.000026 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.995643025466379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9345 % Double Excitation Contribution (+/-): 0.1754 % / 0.8901 % ||T1||/||T2|| : 9.6362 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 | | 0.981744 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024119 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023160 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.030425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0605 % Double Excitation Contribution (+/-): 0.1237 % / 0.8158 % ||T1||/||T2|| : 10.2683 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 | | 0.964393 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026739 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.019461 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.025231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019386 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111879 3.044383 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111738 3.040554 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111743 3.040685 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.099410139396809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9253 % Double Excitation Contribution (+/-): 0.1720 % / 0.9027 % ||T1||/||T2|| : 9.5940 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 | | 0.981422 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023766 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023607 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 ******************************************************************************* -------------------------- 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= 0.676403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0354609539 0.9649416417 2 0.0634814817 1.7274189890 3 0.6163930423 16.7729078996 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.175692321143345 @@ 8 2 -109.147671793357020 @@ 8 3 -108.594760232721029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8675 % Double Excitation Contribution : 2.1325 % ||T1||/||T2|| : 6.7744 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 | | 0.697844 | | 7 2 | 1 1 | 25 | | -0.697844 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006503 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006503 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007117 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007117 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009071 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006409 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008328 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006326 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010692 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007235 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006259 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010959 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010959 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011599 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006000 | | 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | 0.005846 | | 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.005981 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010692 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007235 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006259 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010959 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010959 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011599 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006000 | | 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | -0.005846 | | 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.005981 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008328 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006326 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009071 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006409 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021211 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013163 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021211 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013163 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007143 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006230 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007756 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006686 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006845 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013382 | | 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006020 | | 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006020 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.005885 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.005885 | | 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.005866 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021906 | | 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | -0.005866 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021906 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010379 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009686 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010379 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009686 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007487 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021211 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013163 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021211 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013163 | | 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006020 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007143 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006230 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007756 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006686 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006845 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013382 | | 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006020 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021906 | | 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.005866 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.005885 | | 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | 0.005866 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.005885 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009686 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010379 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009686 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021906 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010379 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007487 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010692 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007235 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.012821 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010959 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012556 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008410 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013300 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008957 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.008457 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006259 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008493 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.022063 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007300 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011599 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006000 | | 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.005846 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007112 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006811 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014600 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010959 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006585 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006573 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007231 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006766 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010692 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007235 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014600 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010959 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.008457 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006259 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.022063 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007300 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011599 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.012821 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010959 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006000 | | 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.005846 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007112 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013300 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008493 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006585 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006811 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006573 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012556 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008410 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008957 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007231 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.005841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7316 % Double Excitation Contribution : 3.2684 % ||T1||/||T2|| : 5.4402 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 | | 0.694370 | | 7 2 | 1 1 | 25 | | 0.694370 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072946 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1319 % Double Excitation Contribution : 28.8681 % ||T1||/||T2|| : 1.5697 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 | | 0.591851 | | 7 2 | 2 1 | 26 | | 0.591850 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.202375 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.132781 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.132781 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.202375 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.217695 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.217696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.168679 Printed all double excitations greater than 0.107458 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= 0.616393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049962 1.359543 2 0.076605 2.084515 3 0.620273 16.878476 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= 0.620273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049107 1.336276 2 0.075829 2.063413 3 0.620033 16.871958 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= 0.620033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049158 1.337670 2 0.075876 2.064692 3 0.620047 16.872333 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.591106443628092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8717 % Double Excitation Contribution : 2.1283 % ||T1||/||T2|| : 6.7813 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 | | 0.697685 | | 7 2 | 1 1 | 25 | | -0.697685 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006953 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006953 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007277 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007277 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009472 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006532 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008602 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006431 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010757 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007264 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006292 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.007513 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010865 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.005949 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010865 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011668 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006016 | | 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | 0.005872 | | 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006049 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010757 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007264 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006292 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.005949 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010865 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.007513 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010865 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011668 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006016 | | 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | -0.005872 | | 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006049 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008602 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006431 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009472 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006532 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021334 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013218 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021334 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013218 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007188 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006246 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007690 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006598 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006887 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013485 | | 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006051 | | 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006051 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.006193 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006111 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006111 | | 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.005861 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022019 | | 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | -0.005861 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022019 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010417 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009733 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010417 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009733 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007525 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021334 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013218 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021334 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013218 | | 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006051 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007188 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006246 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007690 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006598 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006887 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013485 | | 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006051 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022019 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.006193 | | 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.005861 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006111 | | 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | 0.005861 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006111 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009733 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010417 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009733 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022019 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010417 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007525 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010757 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007264 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009318 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010865 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012756 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008438 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013626 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009016 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.008112 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006292 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008539 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020848 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006960 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011668 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006016 | | 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.005872 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007111 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006901 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011817 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010865 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006625 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006585 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007358 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006780 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010757 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007264 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011817 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010865 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.008112 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006292 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.020848 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006960 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011668 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009318 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010865 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006016 | | 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.005872 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007111 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013626 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008539 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006625 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006901 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006585 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012756 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008438 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009016 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007358 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.005835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6950 % Double Excitation Contribution : 3.3050 % ||T1||/||T2|| : 5.4090 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 | | 0.694090 | | 7 2 | 1 1 | 25 | | 0.694090 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073066 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2088 % Double Excitation Contribution : 28.7912 % ||T1||/||T2|| : 1.5727 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 | | 0.591991 | | 7 2 | 2 1 | 26 | | 0.591991 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.204406 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.132059 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.132059 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.204406 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.217171 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.217171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.168771 Printed all double excitations greater than 0.107315 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= 0.075876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115226 3.135463 2 0.137058 3.729549 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= 0.137058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110859 3.016628 2 0.132938 3.617418 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= 0.132938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111167 3.025014 2 0.133228 3.625325 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= 0.133228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111146 3.024448 2 0.133209 3.624790 Converged root to diff. 0.000020 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.077944675056628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5418 % Double Excitation Contribution : 2.4582 % ||T1||/||T2|| : 6.2992 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 | | 0.695427 | | 7 2 | 1 1 | 25 | | -0.695427 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008341 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009150 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008341 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009150 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008177 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008177 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011356 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007109 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009846 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006909 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010977 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007365 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006428 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.024012 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010645 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011062 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010490 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.018135 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014349 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010869 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010490 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011900 | | 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006285 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010977 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007365 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006428 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.018135 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014349 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010869 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010490 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.024012 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010645 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011062 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010490 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011900 | | 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006285 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009846 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006909 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011356 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007109 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021758 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013428 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021758 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013428 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007375 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006294 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007250 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.007012 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013908 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.008098 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007125 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007125 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022399 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022399 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010555 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009920 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010555 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009920 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007671 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021758 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013428 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021758 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013428 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007375 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006294 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007250 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.007012 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013908 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022399 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.008098 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007125 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007125 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009920 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010555 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009920 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022399 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010555 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007671 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010977 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007365 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007286 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006890 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010490 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013471 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008464 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014982 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009251 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006428 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008663 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014562 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011900 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007020 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007203 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010594 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010490 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006718 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006565 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007844 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006775 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010977 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007365 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010594 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010490 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006428 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014562 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011900 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007286 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006890 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010490 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007020 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014982 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008663 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006718 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007203 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006565 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013471 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008464 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009251 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007844 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.006271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution : 3.8144 % ||T1||/||T2|| : 5.0216 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 | | 0.691278 | | 7 2 | 1 1 | 25 | | 0.691278 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072346 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039061 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112762 3.068401 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112647 3.065282 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112655 3.065498 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.098498305626890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5271 % Double Excitation Contribution : 2.4729 % ||T1||/||T2|| : 6.2800 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 | | 0.695340 | | 7 2 | 1 1 | 25 | | -0.695340 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008428 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009200 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008428 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009200 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008200 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008200 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011404 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007122 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009876 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006920 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010980 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007366 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006431 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.024409 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010853 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011232 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010482 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.018445 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014535 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011018 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010482 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011903 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010980 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007366 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006431 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.018445 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014535 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011018 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010482 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.024409 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010853 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011232 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010482 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011903 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009876 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006920 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011404 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007122 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021764 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013432 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021764 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013432 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007379 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006294 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007233 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.007013 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013916 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.008149 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007149 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007149 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022403 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022403 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010557 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009923 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010557 | | 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009923 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007673 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021764 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013432 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021764 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013432 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007379 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006294 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007233 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.007013 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013916 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022403 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.008149 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007149 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007149 | | 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009923 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010557 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009923 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022403 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010557 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007673 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010980 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007366 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007700 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007106 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010482 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013484 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008461 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015012 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009256 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006431 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008664 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014395 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011903 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007015 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007208 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010788 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010482 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006717 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006562 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007854 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006773 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010980 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007366 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010788 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010482 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006431 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014395 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011903 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007700 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007106 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010482 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007015 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015012 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008664 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006717 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007208 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006562 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013484 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008461 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009256 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007854 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.006290 ******************************************************************************* -------------------------- 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= 0.680049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0274681955 0.7474476213 2 0.0589591406 1.6043598279 3 0.5916299824 16.0990707617 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.183685079567510 @@ 8 2 -109.152194134453026 @@ 8 3 -108.619523292648310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.1201 % / 0.5008 % ||T1||/||T2|| : 12.6514 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 | | 0.701102 | | 7 2 | 1 1 | 25 | | 0.701102 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005394 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004935 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005394 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004935 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003258 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004859 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003430 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003258 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004859 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003430 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005232 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003592 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.008160 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003348 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003856 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007620 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.008160 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003958 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.003348 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003719 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003856 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005232 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003592 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011367 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006828 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003248 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006359 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003553 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003633 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003676 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003725 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003325 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006967 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003209 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003612 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009305 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012480 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004806 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003318 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003472 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004045 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005457 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003423 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011400 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005275 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004990 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003945 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003248 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006359 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003553 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011367 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006828 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003209 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003633 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003676 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003725 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003325 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006967 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003612 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011400 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004806 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003318 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003423 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003472 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005275 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004990 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.009305 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012480 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004045 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005457 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003945 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005642 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005561 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003767 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005764 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003777 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006944 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004753 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003532 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004288 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.008155 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003300 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006106 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003700 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.010244 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003484 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003933 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003512 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005642 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005561 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003767 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.010244 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003532 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.008155 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003300 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006106 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007620 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003958 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003719 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005764 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003700 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006944 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004288 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003484 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003777 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004753 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003933 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9469 % Double Excitation Contribution (+/-): 0.1340 % / 0.9191 % ||T1||/||T2|| : 9.6932 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 | | 0.700911 | | 7 2 | 1 1 | 25 | | -0.700911 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037981 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9062 % Double Excitation Contribution (+/-): 0.8598 % / 95.2340 % ||T1||/||T2|| : 0.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | -0.095769 | | 7 2 | 2 1 | 26 | | -0.095769 | | 8 1 | 1 3 | 17 | | -0.128531 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.667140 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.667140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.039528 Printed all double excitations greater than 0.196055 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= 0.591630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039899 1.085705 2 0.071164 1.936484 3 0.598287 16.280221 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= 0.598287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039078 1.063375 2 0.070351 1.914344 3 0.597812 16.267285 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= 0.597812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039134 1.064893 2 0.070406 1.915857 3 0.597845 16.268188 Converged root to diff. -0.000033 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.613308363060568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3801 % Double Excitation Contribution (+/-): 0.1153 % / 0.5046 % ||T1||/||T2|| : 12.6613 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 | | 0.700844 | | 7 2 | 1 1 | 25 | | 0.700844 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005779 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005167 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003362 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005779 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005167 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003362 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003318 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004964 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003499 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003318 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004964 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003499 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005330 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003624 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009213 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004010 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004368 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007125 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.009213 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003781 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004010 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003567 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004368 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005330 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003624 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011395 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006847 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003267 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006383 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003568 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003648 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003635 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003746 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003336 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007009 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003223 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003672 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.008600 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012621 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004946 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003409 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003488 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003791 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005468 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003437 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011422 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005284 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005005 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003971 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003267 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006383 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003568 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011395 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006847 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003223 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003648 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003635 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003746 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003336 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007009 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003672 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011422 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004946 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003409 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003437 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003488 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005284 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005005 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.008600 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012621 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003791 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005468 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003971 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005664 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005584 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003779 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003822 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006999 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004776 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003384 | | 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003153 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004276 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.007480 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006127 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003688 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.009102 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003491 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003964 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003510 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005664 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005584 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003779 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.009102 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003384 | | 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003153 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007480 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006127 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007125 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003781 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003567 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003688 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006999 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004276 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003491 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003822 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004776 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003964 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.003149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9445 % Double Excitation Contribution (+/-): 0.1294 % / 0.9261 % ||T1||/||T2|| : 9.6822 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 | | 0.700673 | | 7 2 | 1 1 | 25 | | -0.700673 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037791 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1228 % Double Excitation Contribution (+/-): 0.8580 % / 95.0192 % ||T1||/||T2|| : 0.2074 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 | | -0.099621 | | 7 2 | 2 1 | 26 | | -0.099621 | | 8 1 | 1 3 | 17 | | -0.130627 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.665748 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.665748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.040609 Printed all double excitations greater than 0.195834 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= 0.070406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076372 2.078198 2 0.108368 2.948847 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= 0.108368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074770 2.034594 2 0.106682 2.902975 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= 0.106682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074841 2.036526 2 0.106756 2.904987 Converged root to diff. -0.000074 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.104396967726387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3645 % Double Excitation Contribution (+/-): 0.1019 % / 0.5336 % ||T1||/||T2|| : 12.5042 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 | | 0.699798 | | 7 2 | 1 1 | 25 | | 0.699798 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007044 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005906 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004064 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007044 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005906 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004064 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003566 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005328 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003733 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003566 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005328 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003733 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005567 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003701 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003858 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003586 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012203 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005872 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005835 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005478 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012203 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003228 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005872 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005835 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003858 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003586 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005567 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003701 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011393 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006883 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003298 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006432 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003608 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003683 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003463 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003802 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003346 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007122 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003266 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003822 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006205 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012890 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005379 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003661 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003525 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005472 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011398 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005292 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005039 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.004033 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003298 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006432 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003608 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011393 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006883 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003266 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003683 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003463 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003802 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003346 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007122 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003822 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011398 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005379 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003661 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003525 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005292 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005039 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006205 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012890 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005472 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.004033 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005698 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005621 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003804 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003316 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005682 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003889 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007046 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004833 | | 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003200 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004184 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005229 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006151 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003615 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005586 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003465 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003997 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003471 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005698 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005621 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003804 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005586 | | 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003200 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005229 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006151 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005478 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003316 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003228 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005682 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003615 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007046 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004184 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003465 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003889 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004833 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003997 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9294 % Double Excitation Contribution (+/-): 0.1164 % / 0.9542 % ||T1||/||T2|| : 9.6127 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 | | 0.699725 | | 7 2 | 1 1 | 25 | | -0.699725 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.036525 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.036525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020694 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.074841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076193 2.073306 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.076193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076138 2.071832 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.135014850717937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3636 % Double Excitation Contribution (+/-): 0.1015 % / 0.5350 % ||T1||/||T2|| : 12.4950 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 | | 0.699750 | | 7 2 | 1 1 | 25 | | 0.699750 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007089 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005936 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004092 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007089 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005936 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004092 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003575 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005339 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003742 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003575 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005339 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003742 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005569 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003701 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003975 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003664 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012298 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005939 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005889 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005419 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012298 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003206 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005939 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005889 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003975 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003664 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005569 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003701 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011389 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006883 | | 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003298 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006433 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003608 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003684 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003459 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003803 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003345 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007125 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003268 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003824 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006116 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012884 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005395 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003665 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003526 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005471 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003466 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011394 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005291 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005040 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.004035 | | 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003298 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006433 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003608 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011389 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006883 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003268 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003684 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003459 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003803 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003345 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007125 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003824 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011394 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005395 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003665 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003466 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003526 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005291 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005040 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006116 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012884 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005471 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.004035 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005698 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005620 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003805 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003451 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005682 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003887 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007040 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004835 | | 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003202 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004178 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005150 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006151 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003611 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005449 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003461 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003993 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003468 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005698 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005620 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003805 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005449 | | 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003202 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005150 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006151 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005419 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003451 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003206 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005682 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003611 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007040 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004178 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003461 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003887 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004835 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003993 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003191 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5216260650 Total MP2 energy: -109.3031105417 Total CC2 energy: -109.3786277330 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5433602 | 14.78558 | 119253.787 | 89.23 | | ^1Ag | 2 | 0.5611095 | 15.26856 | 123149.289 | 79.66 | | ^1Ag | 3 | 0.6019087 | 16.37877 | 132103.697 | 62.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5096672 | 13.86875 | 111859.024 | 94.65 | | ^3Ag | 2 | 0.5395645 | 14.68230 | 118420.718 | 95.96 | | ^3Ag | 3 | 0.6155937 | 16.75116 | 135107.199 | 90.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4444944 | 12.09531 | 97555.237 | 72.55 | | ^1B3u | 2 | 0.5835961 | 15.88046 | 128084.531 | 93.84 | | ^1B3u | 3 | 0.6324648 | 17.21024 | 138809.983 | 89.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4022002 | 10.94443 | 88272.750 | 93.32 | | ^3B3u | 2 | 0.5678001 | 15.45063 | 124617.718 | 98.01 | | ^3B3u | 3 | 0.6183356 | 16.82577 | 135708.987 | 94.86 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4444947 | 12.09531 | 97555.301 | 72.55 | | ^1B2u | 2 | 0.5835961 | 15.88046 | 128084.541 | 93.84 | | ^1B2u | 3 | 0.6324652 | 17.21025 | 138810.059 | 89.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4021983 | 10.94437 | 88272.325 | 93.32 | | ^3B2u | 2 | 0.5677999 | 15.45062 | 124617.680 | 98.01 | | ^3B2u | 3 | 0.6183366 | 16.82579 | 135709.194 | 94.86 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6163370 | 16.77138 | 135270.330 | 60.77 | | ^1B1g | 2 | 0.6248706 | 17.00359 | 137143.245 | 62.08 | | ^1B1g | 3 | 0.7768449 | 21.13903 | 170497.752 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6218783 | 16.92217 | 136486.514 | 88.02 | | ^3B1g | 2 | 0.6239697 | 16.97908 | 136945.529 | 85.87 | | ^3B1g | 3 | 0.7773755 | 21.15346 | 170614.191 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3014490 | 8.20284 | 66160.402 | 96.35 | | ^1B1u | 2 | 0.3430412 | 9.33463 | 75288.846 | 95.01 | | ^1B1u | 3 | 0.4374251 | 11.90294 | 96003.706 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1743110 | 4.74324 | 38256.842 | 99.17 | | ^3B1u | 2 | 0.2249862 | 6.12219 | 49378.761 | 99.13 | | ^3B1u | 3 | 0.3220849 | 8.76438 | 70689.465 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2572788 | 7.00091 | 56466.178 | 93.10 | | ^1B2g | 2 | 0.4052961 | 11.02867 | 88952.209 | 96.71 | | ^1B2g | 3 | 0.6223641 | 16.93539 | 136593.139 | 79.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2235928 | 6.08427 | 49072.936 | 98.09 | | ^3B2g | 2 | 0.3637680 | 9.89863 | 79837.856 | 99.05 | | ^3B2g | 3 | 0.6156452 | 16.75256 | 135118.494 | 95.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2572788 | 7.00091 | 56466.178 | 93.10 | | ^1B3g | 2 | 0.4052961 | 11.02867 | 88952.209 | 96.71 | | ^1B3g | 3 | 0.6223641 | 16.93539 | 136593.139 | 79.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2235928 | 6.08427 | 49072.936 | 98.09 | | ^3B3g | 2 | 0.3637680 | 9.89863 | 79837.856 | 99.05 | | ^3B3g | 3 | 0.6156452 | 16.75256 | 135118.494 | 95.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2690706 | 7.32178 | 59054.163 | 96.97 | | ^1Au | 2 | 0.3014491 | 8.20285 | 66160.438 | 96.35 | | ^1Au | 3 | 0.7526036 | 20.47939 | 165177.394 | 90.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2249843 | 6.12213 | 49378.348 | 99.13 | | ^3Au | 2 | 0.2656487 | 7.22867 | 58303.157 | 98.87 | | ^3Au | 3 | 0.7509647 | 20.43479 | 164817.708 | 97.40 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8352674920 2 ^1Ag -108.8175182797 3 ^1Ag -108.7767189963 1 ^3Ag -108.8689605120 2 ^3Ag -108.8390632377 3 ^3Ag -108.7630340324 1 ^1B3u -108.9341333650 2 ^1B3u -108.7950316630 3 ^1B3u -108.7461629083 1 ^3B3u -108.9764274865 2 ^3B3u -108.8108276261 3 ^3B3u -108.7602920838 1 ^1B2u -108.9341330740 2 ^1B2u -108.7950316174 3 ^1B2u -108.7461625619 1 ^3B2u -108.9764294224 2 ^3B2u -108.8108278007 3 ^3B2u -108.7602911428 1 ^1B1g -108.7622907561 2 ^1B1g -108.7537571234 3 ^1B1g -108.6017828100 1 ^3B1g -108.7567494139 2 ^3B1g -108.7546579860 3 ^3B1g -108.6012522708 1 ^1B1u -109.0771787589 2 ^1B1u -109.0355865052 3 ^1B1u -108.9412026583 1 ^3B1u -109.2043167321 2 ^3B1u -109.1536415401 3 ^3B1u -109.0565428301 1 ^1B2g -109.1213488933 2 ^1B2g -108.9733316442 3 ^1B2g -108.7562635911 1 ^3B2g -109.1550349808 2 ^3B2g -109.0148596939 3 ^3B2g -108.7629825677 1 ^1B3g -109.1213488933 2 ^1B3g -108.9733316442 3 ^1B3g -108.7562635911 1 ^3B3g -109.1550349808 2 ^3B3g -109.0148596939 3 ^3B3g -108.7629825677 1 ^1Au -109.1095571665 2 ^1Au -109.0771785928 3 ^1Au -108.6260241436 1 ^3Au -109.1536434214 2 ^3Au -109.1129790021 3 ^3Au -108.6276629936 Total SCF energy: -108.5216260650 Total RSTAR energy: -109.3786277330 Total CCSD energy: -109.1356806751 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2194094 | 5.97043 | 48154.793 | 1.17 | | ^1Ag | 2 | 0.2842021 | 7.73353 | 62375.148 | 0.04 | | ^1Ag | 3 | 0.3462866 | 9.42294 | 76001.129 | 6.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3847997 | 10.47093 | 84453.774 | 6.15 | | ^3Ag | 2 | 0.4101819 | 11.16162 | 90024.513 | 5.23 | | ^3Ag | 3 | 0.5095204 | 13.86475 | 111826.797 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3290576 | 8.95411 | 72219.802 | 13.96 | | ^1B3u | 2 | 0.3659307 | 9.95748 | 80312.499 | 0.04 | | ^1B3u | 3 | 0.4181786 | 11.37922 | 91779.584 | 6.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2875743 | 7.82530 | 63115.265 | 2.25 | | ^3B3u | 2 | 0.3434972 | 9.34703 | 75388.919 | 46.10 | | ^3B3u | 3 | 0.3862088 | 10.50928 | 84763.039 | 57.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3290578 | 8.95412 | 72219.844 | 13.96 | | ^1B2u | 2 | 0.3659307 | 9.95748 | 80312.501 | 0.04 | | ^1B2u | 3 | 0.4181786 | 11.37922 | 91779.586 | 6.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2875743 | 7.82529 | 63115.265 | 2.25 | | ^3B2u | 2 | 0.3434972 | 9.34703 | 75388.919 | 46.10 | | ^3B2u | 3 | 0.3862088 | 10.50927 | 84763.024 | 57.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2842020 | 7.73353 | 62375.129 | 0.03 | | ^1B1g | 2 | 0.3462863 | 9.42293 | 76001.062 | 3.95 | | ^1B1g | 3 | 0.3616357 | 9.84061 | 79369.863 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2201263 | 5.98994 | 48312.134 | 0.23 | | ^3B1g | 2 | 0.2811644 | 7.65087 | 61708.450 | 0.84 | | ^3B1g | 3 | 0.3737390 | 10.16995 | 82026.223 | 8.66 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1725168 | 4.69442 | 37863.066 | 94.30 | | ^1B1u | 2 | 0.2512109 | 6.83580 | 55134.419 | 94.73 | | ^1B1u | 3 | 0.5265029 | 14.32687 | 115554.031 | 92.73 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0032037 | 0.08718 | 703.124 | 99.43 | | ^3B1u | 2 | 0.0863602 | 2.34998 | 18953.883 | 99.28 | | ^3B1u | 3 | 0.2280861 | 6.20654 | 50059.120 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1702560 | 4.63290 | 37366.863 | 94.60 | | ^1B2g | 2 | 0.2821262 | 7.67704 | 61919.538 | 95.73 | | ^1B2g | 3 | 0.5384913 | 14.65309 | 118185.168 | 56.84 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1243188 | 3.38289 | 27284.832 | 98.87 | | ^3B2g | 2 | 0.2350257 | 6.39538 | 51582.188 | 99.03 | | ^3B2g | 3 | 0.5515843 | 15.00937 | 121058.750 | 90.76 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1702560 | 4.63290 | 37366.863 | 94.60 | | ^1B3g | 2 | 0.2821262 | 7.67704 | 61919.538 | 95.73 | | ^1B3g | 3 | 0.5384913 | 14.65309 | 118185.168 | 56.84 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1243188 | 3.38289 | 27284.832 | 98.87 | | ^3B3g | 2 | 0.2350257 | 6.39538 | 51582.188 | 99.03 | | ^3B3g | 3 | 0.5515843 | 15.00937 | 121058.750 | 90.76 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1484947 | 4.04075 | 32590.822 | 96.09 | | ^1Au | 2 | 0.1725172 | 4.69443 | 37863.145 | 94.30 | | ^1Au | 3 | 0.6764026 | 18.40585 | 148453.207 | 80.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0863604 | 2.34999 | 18953.917 | 99.28 | | ^3Au | 2 | 0.1281024 | 3.48584 | 28115.227 | 98.83 | | ^3Au | 3 | 0.6800487 | 18.50507 | 149253.442 | 93.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9162712933 2 ^1Ag -108.8514785856 3 ^1Ag -108.7893940499 1 ^3Ag -108.7508809620 2 ^3Ag -108.7254988111 3 ^3Ag -108.6261602945 1 ^1B3u -108.8066230410 2 ^1B3u -108.7697499994 3 ^1B3u -108.7175021152 1 ^3B3u -108.8481063662 2 ^3B3u -108.7921834826 3 ^3B3u -108.7494718498 1 ^1B2u -108.8066228525 2 ^1B2u -108.7697499907 3 ^1B2u -108.7175021076 1 ^3B2u -108.8481063667 2 ^3B2u -108.7921834827 3 ^3B2u -108.7494719187 1 ^1B1g -108.8514786731 2 ^1B1g -108.7893943521 3 ^1B1g -108.7740449649 1 ^3B1g -108.9155543958 2 ^3B1g -108.8545162861 3 ^3B1g -108.7619416994 1 ^1B1u -108.9631638531 2 ^1B1u -108.8844697745 3 ^1B1u -108.6091777650 1 ^3B1u -109.1324770081 2 ^3B1u -109.0493204276 3 ^3B1u -108.9075945417 1 ^1B2g -108.9654247184 2 ^1B2g -108.8535544992 3 ^1B2g -108.5971894240 1 ^3B2g -109.0113618325 2 ^3B2g -108.9006549330 3 ^3B2g -108.5840964196 1 ^1B3g -108.9654247184 2 ^1B3g -108.8535544992 3 ^1B3g -108.5971894240 1 ^3B3g -109.0113618325 2 ^3B3g -108.9006549330 3 ^3B3g -108.5840964196 1 ^1Au -108.9871859629 2 ^1Au -108.9631634912 3 ^1Au -108.4592780891 1 ^3Au -109.0493202752 2 ^3Au -109.0075782725 3 ^3Au -108.4556319500 Total SCF energy: -108.5216260650 Total RSTAR energy: -109.1356806751 Total CC3 energy: -109.2111532751 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1575207 | 4.28636 | 34571.799 | 0.89 | | ^1Ag | 2 | 0.2311906 | 6.29102 | 50740.469 | 0.04 | | ^1Ag | 3 | 0.2795931 | 7.60812 | 61363.596 | 2.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1620658 | 4.41003 | 35569.328 | 0.25 | | ^3Ag | 2 | 0.2926668 | 7.96387 | 64232.944 | 3.57 | | ^3Ag | 3 | 0.3204982 | 8.72120 | 70341.226 | 1.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2497192 | 6.79521 | 54807.037 | 6.10 | | ^1B3u | 2 | 0.2916943 | 7.93741 | 64019.494 | 0.03 | | ^1B3u | 3 | 0.3365973 | 9.15928 | 73874.574 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2045718 | 5.56668 | 44898.327 | 2.00 | | ^3B3u | 2 | 0.2623118 | 7.13787 | 57570.780 | 11.48 | | ^3B3u | 3 | 0.2795660 | 7.60738 | 61357.649 | 0.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2497192 | 6.79521 | 54807.037 | 6.10 | | ^1B2u | 2 | 0.2916943 | 7.93741 | 64019.494 | 0.03 | | ^1B2u | 3 | 0.3365973 | 9.15928 | 73874.574 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2045719 | 5.56668 | 44898.332 | 2.00 | | ^3B2u | 2 | 0.2623158 | 7.13798 | 57571.662 | 11.48 | | ^3B2u | 3 | 0.3152964 | 8.57965 | 69199.555 | 2.06 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2311905 | 6.29101 | 50740.459 | 0.03 | | ^1B1g | 2 | 0.2795893 | 7.60801 | 61362.748 | 1.25 | | ^1B1g | 3 | 0.2933035 | 7.98120 | 64372.685 | 0.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1620641 | 4.40999 | 35568.949 | 0.25 | | ^3B1g | 2 | 0.2134819 | 5.80914 | 46853.852 | 0.74 | | ^3B1g | 3 | 0.3114899 | 8.47607 | 68364.130 | 2.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1332070 | 3.62475 | 29235.567 | 96.18 | | ^1B1u | 2 | 0.1475549 | 4.01517 | 32384.550 | 96.47 | | ^1B1u | 3 | 0.3650365 | 9.93315 | 80116.260 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0193315 | 0.52604 | 4242.776 | 99.35 | | ^3B1u | 2 | 0.0761434 | 2.07197 | 16711.545 | 99.36 | | ^3B1u | 3 | 0.2164508 | 5.88993 | 47505.461 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1479409 | 4.02568 | 32469.277 | 95.37 | | ^1B2g | 2 | 0.2505655 | 6.81823 | 54992.762 | 96.17 | | ^1B2g | 3 | 0.4734725 | 12.88384 | 103915.192 | 36.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1117431 | 3.04069 | 24524.783 | 98.93 | | ^3B2g | 2 | 0.2155102 | 5.86433 | 47299.032 | 99.06 | | ^3B2g | 3 | 0.4918408 | 13.38367 | 107946.571 | 22.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1479409 | 4.02568 | 32469.277 | 95.37 | | ^1B3g | 2 | 0.2505655 | 6.81823 | 54992.762 | 96.17 | | ^1B3g | 3 | 0.4734725 | 12.88384 | 103915.192 | 36.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1117431 | 3.04069 | 24524.783 | 98.93 | | ^3B3g | 2 | 0.2155102 | 5.86433 | 47299.032 | 99.06 | | ^3B3g | 3 | 0.4918408 | 13.38367 | 107946.571 | 22.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1126550 | 3.06550 | 24724.908 | 97.53 | | ^1Au | 2 | 0.1332086 | 3.62479 | 29235.908 | 96.19 | | ^1Au | 3 | 0.6200468 | 16.87233 | 136084.549 | 71.21 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0761384 | 2.07183 | 16710.452 | 99.36 | | ^3Au | 2 | 0.1067563 | 2.90499 | 23430.301 | 98.93 | | ^3Au | 3 | 0.5978449 | 16.26819 | 131211.790 | 4.12 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0536325652 2 ^1Ag -108.9799626874 3 ^1Ag -108.9315601563 1 ^3Ag -109.0490874884 2 ^3Ag -108.9184864432 3 ^3Ag -108.8906550660 1 ^1B3u -108.9614340371 2 ^1B3u -108.9194589952 3 ^1B3u -108.8745559484 1 ^3B3u -109.0065814432 2 ^3B3u -108.9488414982 3 ^3B3u -108.9315872520 1 ^1B2u -108.9614340371 2 ^1B2u -108.9194589952 3 ^1B2u -108.8745559484 1 ^3B2u -109.0065814216 2 ^3B2u -108.9488374817 3 ^3B2u -108.8958568996 1 ^1B1g -108.9799627318 2 ^1B1g -108.9315640215 3 ^1B1g -108.9178497382 1 ^3B1g -109.0490892192 2 ^3B1g -108.9976714175 3 ^3B1g -108.8996633775 1 ^1B1u -109.0779462292 2 ^1B1u -109.0635984069 3 ^1B1u -108.8461167316 1 ^3B1u -109.1918217638 2 ^3B1u -109.1350098734 3 ^3B1u -108.9947024682 1 ^1B2g -109.0632123638 2 ^1B2g -108.9605878141 3 ^1B2g -108.7376808176 1 ^3B2g -109.0994101394 2 ^3B2g -108.9956430255 3 ^3B2g -108.7193125053 1 ^1B3g -109.0632123638 2 ^1B3g -108.9605878141 3 ^1B3g -108.7376808176 1 ^3B3g -109.0994101394 2 ^3B3g -108.9956430255 3 ^3B3g -108.7193125053 1 ^1Au -109.0984983056 2 ^1Au -109.0779446751 3 ^1Au -108.5911064436 1 ^3Au -109.1350148507 2 ^3Au -109.1043969677 3 ^3Au -108.6133083631 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 148706.056 38607.600 Date and time (Linux) : Sat Jan 25 00:39:18 2020 Host name : nazare121 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 41 hours 18 minutes 31 seconds Total wall time used in DALTON: 10 hours 43 minutes 29 seconds Date and time (Linux) : Sat Jan 25 00:39:18 2020 Host name : nazare121