************************************************************************ *************** 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) : Thu Jan 23 20:06:24 2020 Host name : nazare090.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 1.50000000 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 1.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.645670 0.000000 1.000000 0.000000 IC 17.645670 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28640.40 MHz ( 0.955341 cm-1) @ Nuclear repulsion energy : 16.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.59 seconds Total CPU time used in HERMIT: 2.79 seconds Total wall time used in HERMIT: 0.72 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 -15.670204 -1.181936 -0.539785 Huckel EHT eigenvalues for symmetry : 2 -0.579397 Huckel EHT eigenvalues for symmetry : 3 -0.579397 Huckel EHT eigenvalues for symmetry : 5 -15.671289 -0.868177 -0.346210 Huckel EHT eigenvalues for symmetry : 6 -0.438003 Huckel EHT eigenvalues for symmetry : 7 -0.438003 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:06:24 2020 Host name : nazare090.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.516500200 1.71D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011984 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.634222979 2.92D-01 -1.18D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011607 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.638798627 7.02D-02 -4.58D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012053 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.639287390 1.38D-02 -4.89D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011524 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.639309545 3.08D-03 -2.22D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011596 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.639310607 5.60D-04 -1.06D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011557 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.639310638 6.49D-05 -3.18D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011561 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.639310639 9.50D-06 -5.13D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011560 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.639310639 9.77D-07 -1.17D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.639310638954 9.77D-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 -15.80069068 -1.20212607 -0.56601045 0.26552180 0.41443478 0.78252838 1.13934873 1.24562556 1.54740110 2.43159605 2.66854047 2.92618340 2.97275743 3.20176969 3.96197827 6.33298066 6.75022468 7.10287251 7.12106609 8.72568289 8.72722373 8.86883058 9.39185202 2 B3u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130 2.55660904 3.13140705 3.23998786 6.76494849 6.98733105 8.60296906 8.70185620 8.89533199 9.29001999 10.75584725 25.83582155 3 B2u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130 2.55660904 3.13140705 3.23998786 6.76494849 6.98733105 8.60296906 8.70185620 8.89533199 9.29001999 10.75584725 25.83582155 4 B1g 0.78252838 2.43159605 2.92618340 6.75022468 7.10287251 8.72568289 8.86883058 10.55622679 5 B1u -15.80005886 -0.91239440 0.19278778 0.37459525 0.56412878 1.02943697 1.22474128 1.39872576 2.47977154 2.97858766 2.99905793 3.09474931 3.19739954 4.26045894 5.11353558 6.76907445 7.13194666 7.70081278 8.07541158 8.69532922 9.05715983 9.21776121 6 B2g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280 3.16858549 3.27464558 3.92401073 7.26798438 8.13610634 8.63255459 8.79335206 9.32280115 10.09371516 13.15436283 26.03466265 7 B3g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280 3.16858549 3.27464558 3.92401073 7.26798438 8.13610634 8.63255459 8.79335206 9.32280115 10.09371516 13.15436283 26.03466265 8 Au 1.02943697 2.99905793 3.19739954 7.13194666 7.70081278 9.05715983 9.21776121 11.05072130 E(LUMO) : -0.02153283 au (symmetry 7) - E(HOMO) : -0.47190811 au (symmetry 3) ------------------------------------------ gap : 0.45037528 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.608 0.333 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.639310638954 @ Nuclear repulsion: 16.333333333333 @ Electronic energy: -124.972643972288 @ Final gradient norm: 0.000000976945 Date and time (Linux) : Thu Jan 23 20:06:25 2020 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 -0.0063 0.0037 0.0908 -0.0130 -0.0000 0.2309 2 N :s 0.0047 0.6472 0.2020 0.0862 -0.0372 0.0000 1.3638 3 N :s 0.0015 0.0059 -0.0070 -0.7875 0.1565 0.0000 -2.0080 4 N :s -0.0058 -0.0096 0.0079 -0.2455 0.0888 -0.0000 1.6212 5 N :s -0.0027 -0.0594 0.1179 3.2342 -0.3666 -0.0000 3.8480 6 N :pz -0.0091 -0.1317 0.6643 -0.1016 -0.2232 -0.0000 0.0603 7 N :pz 0.0050 0.0002 -0.0097 0.1110 0.8997 0.0000 -0.2289 8 N :pz 0.0055 0.0059 -0.0063 -0.5274 -3.8334 -0.0000 0.8583 9 N :pz 0.0022 0.0195 -0.0267 0.1991 1.5555 0.0000 -0.4242 10 N :dxx -0.0006 0.0014 0.0009 -0.0295 0.0025 0.0807 -0.0799 11 N :dyy -0.0006 0.0014 0.0009 -0.0295 0.0025 -0.0807 -0.0799 12 N :dzz -0.0008 0.0031 -0.0021 -0.0317 0.0114 -0.0000 -0.0508 13 N :dxx 0.0018 -0.0055 0.0008 -0.0558 0.0111 -0.3620 -0.1106 14 N :dyy 0.0018 -0.0055 0.0008 -0.0558 0.0111 0.3620 -0.1106 15 N :dzz 0.0029 0.0009 -0.0077 -0.0536 0.0023 0.0000 -0.2089 16 N :dxx 0.0004 -0.0010 -0.0052 -0.5818 0.1334 0.3608 -1.3653 17 N :dyy 0.0004 -0.0010 -0.0052 -0.5818 0.1334 -0.3608 -1.3653 18 N :dzz 0.0004 0.0089 -0.0200 -0.5906 0.1240 0.0000 -1.0554 19 N :fxxz -0.0003 0.0000 -0.0000 0.0035 0.0250 -0.0004 -0.0048 20 N :fyyz -0.0003 0.0000 -0.0000 0.0035 0.0250 0.0004 -0.0048 21 N :fzzz -0.0002 -0.0004 0.0005 0.0036 0.0203 -0.0000 -0.0041 22 N :fxxz -0.0002 0.0007 -0.0018 0.0508 0.4160 -0.0032 -0.1027 23 N :fyyz -0.0002 0.0007 -0.0018 0.0508 0.4160 0.0032 -0.1027 24 N :fzzz -0.0003 -0.0019 0.0009 0.0573 0.4113 0.0000 -0.0926 25 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 0.0342 -0.0253 26 N :g500 -0.0003 0.0009 0.0000 -0.0175 0.0020 -0.0000 -0.0507 27 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 0.0338 -0.0404 28 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 -0.0342 -0.0253 29 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 -0.0338 -0.0404 30 N :g500 -0.0003 0.0008 -0.0005 -0.0096 0.0054 -0.0000 -0.0169 Orbital 8 9 10 11 12 13 1 N :s -0.0626 -0.0335 -0.0000 0.0568 0.0000 0.4146 2 N :s -0.4565 -0.2375 -0.0000 -0.1166 0.0000 0.9942 3 N :s 0.5264 0.4827 0.0000 -1.1082 -0.0000 -5.1211 4 N :s -1.1622 -1.2920 -0.0000 2.2736 0.0000 7.9695 5 N :s -0.2424 0.0036 0.0000 0.1297 0.0000 3.0524 6 N :pz -0.2912 0.6615 -0.0000 0.5789 0.0000 -0.1777 7 N :pz -1.4321 2.2941 -0.0000 -0.2059 -0.0000 0.0363 8 N :pz 6.1660 -8.8056 0.0000 0.4441 -0.0000 -0.3138 9 N :pz -1.2271 0.5948 -0.0000 0.0715 0.0000 -0.0040 10 N :dxx -0.0121 -0.0178 -0.0278 0.0183 0.1849 -0.1742 11 N :dyy -0.0121 -0.0178 0.0278 0.0183 -0.1849 -0.1742 12 N :dzz 0.0681 0.0700 -0.0000 -0.1141 -0.0000 -0.1493 13 N :dxx 0.1530 0.1718 0.1632 -0.4765 -1.2883 -0.2803 14 N :dyy 0.1530 0.1718 -0.1632 -0.4765 1.2883 -0.2803 15 N :dzz -0.1548 -0.2398 0.0000 0.6608 0.0000 -0.5481 16 N :dxx -0.0414 0.0096 -0.0821 0.0138 0.2851 -1.4561 17 N :dyy -0.0414 0.0096 0.0821 0.0138 -0.2851 -1.4561 18 N :dzz 0.7114 0.5081 -0.0000 -0.5653 -0.0000 -1.3854 19 N :fxxz -0.0382 0.0560 0.0345 -0.0100 0.0030 0.0068 20 N :fyyz -0.0382 0.0560 -0.0345 -0.0100 -0.0030 0.0068 21 N :fzzz -0.0332 0.0465 -0.0000 -0.0077 -0.0000 0.0068 22 N :fxxz -0.6623 1.0166 -0.3350 -0.0720 -0.0254 0.0107 23 N :fyyz -0.6623 1.0166 0.3350 -0.0720 0.0254 0.0107 24 N :fzzz -0.6575 1.0463 -0.0000 -0.1935 0.0000 0.1114 25 N :g500 -0.0044 -0.0067 -0.0129 0.0108 0.0892 -0.0574 26 N :g500 -0.0088 -0.0135 0.0000 0.0216 -0.0000 -0.1149 27 N :g500 0.0152 0.0186 -0.0092 -0.0283 0.0856 -0.1031 28 N :g500 -0.0044 -0.0067 0.0129 0.0108 -0.0892 -0.0574 29 N :g500 0.0152 0.0186 0.0092 -0.0283 -0.0856 -0.1031 30 N :g500 0.0205 0.0303 -0.0000 -0.0493 -0.0000 -0.0509 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106 2 N :px 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568 3 N :px -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360 4 N :px 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085 5 N :dxz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804 6 N :dxz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173 7 N :dxz -0.0283 -0.0523 0.6772 0.1075 -0.4017 -0.0000 -0.1888 8 N :fxxx 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761 9 N :fxyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761 10 N :fxzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 -0.0000 0.0804 11 N :fxxx 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045 12 N :fxyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045 13 N :fxzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799 14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411 15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411 16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 0.0000 -0.0365 Orbital 8 9 10 11 1 N :px -0.1095 -0.0282 0.0000 -4.1684 2 N :px 0.3844 -0.1723 0.0000 0.6022 3 N :px -1.6759 0.9690 -0.0000 5.3395 4 N :px 0.1161 -0.0649 -0.0000 0.8419 5 N :dxz 0.2650 0.0292 -0.0000 0.1680 6 N :dxz -1.9350 0.2838 0.0000 -0.6790 7 N :dxz 0.4992 -0.0553 -0.0000 0.0562 8 N :fxxx 0.0100 -0.0304 -0.0037 0.1485 9 N :fxyy 0.0100 -0.0304 0.0112 0.1485 10 N :fxzz 0.0361 0.0603 -0.0000 0.0751 11 N :fxxx 0.3399 -0.1168 -0.0040 -0.5295 12 N :fxyy 0.3399 -0.1168 0.0121 -0.5295 13 N :fxzz -0.0289 -0.1850 0.0000 -0.4864 14 N :g500 0.1317 0.1282 -0.1429 0.0749 15 N :g500 0.1317 0.1282 0.4288 0.0749 16 N :g500 0.1111 -0.2278 -0.0000 0.0635 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106 2 N :py 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568 3 N :py -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360 4 N :py 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085 5 N :dyz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804 6 N :dyz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173 7 N :dyz -0.0283 -0.0523 0.6772 0.1075 -0.4017 0.0000 -0.1888 8 N :fxxy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761 9 N :fyyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761 10 N :fyzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 0.0000 0.0804 11 N :fxxy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045 12 N :fyyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045 13 N :fyzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799 14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411 15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411 16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 -0.0000 -0.0365 Orbital 8 9 10 11 1 N :py -0.1095 -0.0282 -0.0000 -4.1684 2 N :py 0.3844 -0.1723 -0.0000 0.6022 3 N :py -1.6759 0.9690 0.0000 5.3395 4 N :py 0.1161 -0.0649 0.0000 0.8419 5 N :dyz 0.2650 0.0292 -0.0000 0.1680 6 N :dyz -1.9350 0.2838 0.0000 -0.6790 7 N :dyz 0.4992 -0.0553 -0.0000 0.0562 8 N :fxxy 0.0100 -0.0304 0.0112 0.1485 9 N :fyyy 0.0100 -0.0304 -0.0037 0.1485 10 N :fyzz 0.0361 0.0603 0.0000 0.0751 11 N :fxxy 0.3399 -0.1168 0.0121 -0.5295 12 N :fyyy 0.3399 -0.1168 -0.0040 -0.5295 13 N :fyzz -0.0289 -0.1850 -0.0000 -0.4864 14 N :g500 0.1317 0.1282 0.4288 0.0749 15 N :g500 0.1317 0.1282 -0.1429 0.0749 16 N :g500 0.1111 -0.2278 -0.0000 0.0635 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1614 0.0555 -0.3697 -0.2000 0.0000 -0.2356 2.4247 2 N :dxy -0.7240 -0.3263 2.5766 0.8269 -0.0000 0.7944 -8.8969 3 N :dxy 0.7216 0.1641 -0.5701 -0.0603 0.0000 -0.0960 0.6981 4 N :fxyz -0.0008 -0.0691 -0.0060 0.0074 -0.0000 0.8188 0.0931 5 N :fxyz -0.0065 0.6700 0.0508 0.0672 0.0000 -0.3351 -0.0415 6 N :g500 0.0684 0.0257 -0.1784 -0.1627 0.2040 -0.0734 0.8871 7 N :g500 0.0684 0.0257 -0.1784 -0.1627 -0.2040 -0.0734 0.8871 8 N :g500 0.0676 0.0185 -0.1713 0.3565 0.0000 -0.1029 0.9332 Orbital 8 1 N :dxy -2.3540 2 N :dxy 14.1639 3 N :dxy -0.7612 6 N :g500 -1.5645 7 N :g500 -1.5645 8 N :g500 -1.5940 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0026 0.0174 -0.0664 0.0726 0.0000 -0.1680 2 N :s 0.0043 0.7070 -0.2790 -0.2671 0.0724 0.0000 -0.9630 3 N :s 0.0014 0.0143 -0.1020 0.4907 -1.0128 -0.0000 1.2623 4 N :s -0.0048 0.0088 -0.0135 0.3855 -1.5523 0.0000 -0.4718 5 N :s -0.0027 -0.0200 -0.8991 -1.9448 11.7270 -0.0000 -1.5900 6 N :pz -0.0088 0.1893 0.5504 0.5784 0.2242 -0.0000 -0.6464 7 N :pz 0.0058 -0.0033 0.1367 -0.2183 -0.3713 0.0000 -0.4561 8 N :pz 0.0017 -0.0126 -0.5993 0.9712 1.5801 -0.0000 1.7014 9 N :pz 0.0020 -0.0162 1.2613 -1.0036 -4.4042 0.0000 -1.0765 10 N :dxx -0.0006 0.0023 -0.0056 0.0165 -0.0344 0.0806 0.0377 11 N :dyy -0.0006 0.0023 -0.0056 0.0165 -0.0344 -0.0806 0.0377 12 N :dzz -0.0009 0.0018 -0.0095 0.0298 -0.0135 -0.0000 0.0748 13 N :dxx 0.0017 -0.0018 -0.0208 0.0498 -0.0353 -0.3585 0.1453 14 N :dyy 0.0017 -0.0018 -0.0208 0.0498 -0.0353 0.3585 0.1453 15 N :dzz 0.0030 -0.0063 0.0299 -0.0067 -0.1666 -0.0000 -0.0441 16 N :dxx 0.0005 0.0044 -0.0454 0.3607 -1.0704 0.4522 0.7365 17 N :dyy 0.0005 0.0044 -0.0454 0.3607 -1.0704 -0.4522 0.7365 18 N :dzz 0.0010 0.0012 -0.1674 0.6650 -0.6141 0.0000 1.6902 19 N :fxxz -0.0002 0.0001 0.0058 -0.0096 -0.0114 -0.0004 -0.0211 20 N :fyyz -0.0002 0.0001 0.0058 -0.0096 -0.0114 0.0004 -0.0211 22 N :fxxz 0.0002 0.0004 0.0685 -0.1078 -0.1576 0.0062 -0.2379 23 N :fyyz 0.0002 0.0004 0.0685 -0.1078 -0.1576 -0.0062 -0.2379 24 N :fzzz -0.0000 0.0007 0.0867 -0.1459 -0.2265 0.0000 -0.3352 25 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 0.0329 0.0099 26 N :g500 -0.0003 0.0009 -0.0014 0.0084 -0.0249 0.0000 0.0198 27 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 0.0333 0.0309 28 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 -0.0329 0.0099 29 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 -0.0333 0.0309 30 N :g500 -0.0003 0.0006 -0.0043 0.0108 0.0008 -0.0000 0.0281 Orbital 8 9 10 11 12 1 N :s 0.1668 0.0380 0.0467 -0.0000 0.3963 2 N :s 1.0238 0.2199 0.0862 -0.0000 0.9294 3 N :s -2.1481 -1.2105 0.7035 -0.0000 -6.0550 4 N :s 0.5482 0.0001 -1.1017 0.0000 8.3559 5 N :s 12.0371 1.0371 -4.7772 -0.0000 8.4263 6 N :pz -0.3339 -0.2224 -0.4688 0.0000 -0.1501 7 N :pz -0.3674 -4.4383 0.5225 0.0000 0.1906 8 N :pz 1.2873 18.4344 -2.0590 -0.0000 -1.1475 9 N :pz -3.7292 -0.0865 2.4559 0.0000 -1.6506 10 N :dxx -0.0738 -0.0040 0.0114 0.1444 -0.1717 11 N :dyy -0.0738 -0.0040 0.0114 -0.1444 -0.1717 12 N :dzz -0.0140 -0.0422 -0.0607 -0.0000 -0.1523 13 N :dxx -0.0847 -0.1462 -0.1799 -1.0708 -0.3604 14 N :dyy -0.0847 -0.1462 -0.1799 1.0708 -0.3604 15 N :dzz -0.3524 -0.0144 0.6412 -0.0000 -0.6867 16 N :dxx -1.8902 -0.5884 0.6212 0.2842 -2.1515 17 N :dyy -1.8902 -0.5884 0.6212 -0.2842 -2.1515 18 N :dzz -0.4693 -2.2211 -1.0072 0.0000 -1.3651 19 N :fxxz -0.0139 -0.0950 0.0451 -0.0140 0.0086 20 N :fyyz -0.0139 -0.0950 0.0451 0.0140 0.0086 21 N :fzzz -0.0018 -0.0793 0.0177 0.0000 0.0165 22 N :fxxz -0.1601 -1.6978 0.4680 0.1631 0.1516 23 N :fyyz -0.1601 -1.6978 0.4680 -0.1631 0.1516 24 N :fzzz -0.2895 -1.9879 0.7955 0.0000 0.0287 25 N :g500 -0.0264 -0.0056 0.0132 0.0679 -0.0599 26 N :g500 -0.0529 -0.0112 0.0265 0.0000 -0.1199 27 N :g500 -0.0375 -0.0181 0.0024 0.0739 -0.1179 28 N :g500 -0.0264 -0.0056 0.0132 -0.0679 -0.0599 29 N :g500 -0.0375 -0.0181 0.0024 -0.0739 -0.1179 30 N :g500 0.0022 -0.0055 -0.0419 -0.0000 -0.0404 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219 2 N :px 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187 3 N :px -0.2668 -3.9641 4.0793 -10.5572 0.0000 6.3435 9.4292 4 N :px 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583 5 N :dxz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166 6 N :dxz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048 7 N :dxz 0.0112 -0.0489 1.2568 0.8226 -0.0000 0.8749 -0.9281 8 N :fxxx 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678 9 N :fxyy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678 10 N :fxzz 0.0013 0.0227 -0.0174 0.0606 -0.0000 -0.0392 -0.0852 11 N :fxxx 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148 12 N :fxyy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148 13 N :fxzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090 14 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466 15 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466 16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588 Orbital 8 9 10 1 N :px 0.1381 0.0000 1.0959 2 N :px 0.7235 -0.0000 -0.1947 3 N :px -2.8311 -0.0000 -1.2182 4 N :px -0.1686 -0.0000 -0.4022 5 N :dxz 0.0380 0.0000 0.6683 6 N :dxz -0.0259 0.0000 -2.2272 7 N :dxz 1.1535 0.0000 0.5134 9 N :fxyy -0.0038 -0.0252 0.0072 10 N :fxzz 0.0678 0.0000 -0.1981 11 N :fxxx 0.4313 0.0018 0.1056 12 N :fxyy 0.4313 -0.0053 0.1056 13 N :fxzz -0.5468 0.0000 -0.0070 14 N :g500 0.0184 -0.1455 0.0718 15 N :g500 0.0184 0.4365 0.0718 16 N :g500 -0.0030 -0.0000 0.4193 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219 2 N :py 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187 3 N :py -0.2668 -3.9641 4.0793 -10.5572 -0.0000 6.3435 9.4292 4 N :py 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583 5 N :dyz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166 6 N :dyz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048 7 N :dyz 0.0112 -0.0489 1.2568 0.8226 0.0000 0.8749 -0.9281 8 N :fxxy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678 9 N :fyyy 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678 10 N :fyzz 0.0013 0.0227 -0.0174 0.0606 0.0000 -0.0392 -0.0852 11 N :fxxy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148 12 N :fyyy 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148 13 N :fyzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090 14 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466 15 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466 16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588 Orbital 8 9 10 1 N :py 0.1381 -0.0000 1.0959 2 N :py 0.7235 -0.0000 -0.1947 3 N :py -2.8311 0.0000 -1.2182 4 N :py -0.1686 -0.0000 -0.4022 5 N :dyz 0.0380 0.0000 0.6683 6 N :dyz -0.0259 -0.0000 -2.2272 7 N :dyz 1.1535 0.0000 0.5134 8 N :fxxy -0.0038 -0.0252 0.0072 10 N :fyzz 0.0678 -0.0000 -0.1981 11 N :fxxy 0.4313 -0.0053 0.1056 12 N :fyyy 0.4313 0.0018 0.1056 13 N :fyzz -0.5468 -0.0000 -0.0070 14 N :g500 0.0184 0.4365 0.0718 15 N :g500 0.0184 -0.1455 0.0718 16 N :g500 -0.0030 0.0000 0.4193 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1612 0.2888 -0.1343 0.0000 0.2755 0.4767 1.8605 2 N :dxy -0.7169 -2.1417 1.0032 -0.0000 -1.1693 -1.5354 -5.6863 3 N :dxy 0.9044 0.5684 -0.5132 0.0000 0.1562 0.0451 0.6671 4 N :fxyz -0.0009 -0.0281 -0.0696 -0.0000 -0.1823 -0.8122 0.2136 5 N :fxyz 0.0123 0.3262 0.8119 0.0000 -0.0489 0.5157 -0.1418 6 N :g500 0.0658 0.1359 -0.0633 0.2043 0.0429 0.1752 0.5347 7 N :g500 0.0658 0.1359 -0.0633 -0.2043 0.0429 0.1752 0.5347 8 N :g500 0.0666 0.1479 -0.0472 0.0000 0.5860 -0.0002 0.5258 Orbital 8 1 N :dxy -3.0437 2 N :dxy 16.7715 3 N :dxy -1.1255 4 N :fxyz -0.0271 5 N :fxyz 0.0162 6 N :g500 -1.8287 7 N :g500 -1.8287 8 N :g500 -1.7856 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Thu Jan 23 20:06:25 2020 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3186418915696976 Iter. 1: Coupled cluster CC2 energy : -109.3154868091107517 Iter. 2: Coupled cluster CC2 energy : -109.3530051093911197 Iter. 3: Coupled cluster CC2 energy : -109.3657829185718100 Iter. 4: Coupled cluster CC2 energy : -109.3660946762362585 Iter. 5: Coupled cluster CC2 energy : -109.3661911763632020 Iter. 6: Coupled cluster CC2 energy : -109.3662017766635870 Iter. 7: Coupled cluster CC2 energy : -109.3662146396845003 Iter. 8: Coupled cluster CC2 energy : -109.3662178651615449 Iter. 9: Coupled cluster CC2 energy : -109.3662163532009544 Iter. 10: Coupled cluster CC2 energy : -109.3662166547340888 Iter. 11: Coupled cluster CC2 energy : -109.3662164481520733 Iter. 12: Coupled cluster CC2 energy : -109.3662164486524517 CC2 energy converged to within 0.10D-07 is -109.366216448652 Final 2-norm of the CC vector function: 2.39478750D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6393106390 Total MP2 energy: -109.3186418916 Total CC2 energy: -109.3662164487 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5408339901 14.7168414973 2 0.6157933370 16.7565890859 3 0.6350472424 17.2805145057 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.825382458593495 @@ 1 2 -108.750423111696165 @@ 1 3 -108.731169206204484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9465 % Double Excitation Contribution : 8.0535 % ||T1||/||T2|| : 3.3789 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 | | 0.936430 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.062901 | | 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.062901 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.066776 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117472 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191777 Printed all double excitations greater than 0.056758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5240 % Double Excitation Contribution : 15.4760 % ||T1||/||T2|| : 2.3370 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 | | 0.879245 | | 5 5 | 2 2 | 141 | | 0.189754 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.088593 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | 0.091392 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.111754 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.181111 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.111754 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.181111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.183874 Printed all double excitations greater than 0.078679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4222 % Double Excitation Contribution : 11.5778 % ||T1||/||T2|| : 2.7635 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 | | -0.655834 | | 3 3 | 1 1 | 97 | | 0.655834 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.171395 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.101898 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.171395 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.101898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.188066 Printed all double excitations greater than 0.068052 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202462648 14.1566209955 2 0.5731769698 15.5969387453 3 0.6276104215 17.0781483129 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.845970183844969 @@ 1 2 -108.793039478861871 @@ 1 3 -108.738606027177568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9719 % Double Excitation Contribution (+/-): 1.1154 % / 1.9127 % ||T1||/||T2|| : 5.6590 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 | | 0.940866 | | 5 5 | 1 2 | 140 | | -0.200321 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.036927 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.043919 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.043919 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057141 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7489 % Double Excitation Contribution (+/-): 1.5663 % / 2.6848 % ||T1||/||T2|| : 4.7459 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 | | 0.197518 | | 5 5 | 1 2 | 140 | | 0.863259 | | 5 5 | 2 2 | 141 | | 0.276436 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.053652 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.060677 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.069328 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.053652 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.060677 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.069328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3921 % Double Excitation Contribution (+/-): 2.3637 % / 1.2442 % ||T1||/||T2|| : 5.1688 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 | | 0.652572 | | 3 3 | 1 1 | 97 | | 0.652572 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.129136 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.038068 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.038068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037989 ******************************************************************************* -------------------------- 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. 97 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4491538217 12.2220972112 2 0.5730476724 15.5934203838 3 0.6279795220 17.0881920479 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.917062626970676 @@ 2 2 -108.793168776269326 @@ 2 3 -108.738236926697212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1410 % Double Excitation Contribution : 20.8590 % ||T1||/||T2|| : 1.9478 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 | | 0.855262 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.098955 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.154770 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.253350 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208817 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.115974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.177922 Printed all double excitations greater than 0.091343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2547 % Double Excitation Contribution : 4.7453 % ||T1||/||T2|| : 4.4803 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 | | 0.969715 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069956 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050480 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.044409 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.073395 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.069093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0718 % Double Excitation Contribution : 7.9282 % ||T1||/||T2|| : 3.4078 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 | | 0.906546 | | 6 5 | 1 2 | 97 | | 0.270600 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.077987 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.088617 | | 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.057089 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.097892 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.095041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191908 Printed all double excitations greater than 0.056314 ******************************************************************************* -------------------------- 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. 97 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908208398 10.6347760301 2 0.5560171872 15.1299973088 3 0.6180358448 16.8176108281 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.975395608812789 @@ 2 2 -108.810199261432899 @@ 2 3 -108.748180603862750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3537 % Double Excitation Contribution (+/-): 1.1747 % / 3.4715 % ||T1||/||T2|| : 4.5302 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 | | 0.959843 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.046677 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.075761 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.073826 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.094453 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.060286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5202 % Double Excitation Contribution (+/-): 0.4713 % / 1.0085 % ||T1||/||T2|| : 8.1593 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 | | 0.968348 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024589 | | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | -0.030394 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | 0.030375 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | -0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4964 % Double Excitation Contribution (+/-): 1.0548 % / 2.4488 % ||T1||/||T2|| : 5.2481 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 | | 0.937339 | +-----------------------------------------------------------------------------+ | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.039108 | | 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.038411 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.063986 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.044380 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.045175 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.045312 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.048470 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.050404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196465 Printed all double excitations greater than 0.037436 ******************************************************************************* -------------------------- 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. 97 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4491538217 12.2220972112 2 0.5730476724 15.5934203838 3 0.6279795220 17.0881920479 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.917062626970676 @@ 3 2 -108.793168776269326 @@ 3 3 -108.738236926697297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1410 % Double Excitation Contribution : 20.8590 % ||T1||/||T2|| : 1.9478 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 | | 0.855262 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.098955 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208817 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.115974 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.253350 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.154770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.177922 Printed all double excitations greater than 0.091343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2547 % Double Excitation Contribution : 4.7453 % ||T1||/||T2|| : 4.4803 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 | | 0.969715 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050480 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069956 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.044409 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.069093 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.073395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0718 % Double Excitation Contribution : 7.9282 % ||T1||/||T2|| : 3.4078 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 | | 0.906546 | | 7 5 | 1 2 | 97 | | 0.270600 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.088617 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.077987 | | 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.057089 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.095041 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.097892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191908 Printed all double excitations greater than 0.056314 ******************************************************************************* -------------------------- 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. 97 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908208398 10.6347760301 2 0.5560171872 15.1299973088 3 0.6180358448 16.8176108281 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.975395608812775 @@ 3 2 -108.810199261432899 @@ 3 3 -108.748180603862821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3537 % Double Excitation Contribution (+/-): 1.1747 % / 3.4715 % ||T1||/||T2|| : 4.5302 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 | | 0.959843 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.046677 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.094453 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.060286 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.075761 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.073826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5202 % Double Excitation Contribution (+/-): 0.4713 % / 1.0085 % ||T1||/||T2|| : 8.1593 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 | | 0.968348 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024589 | | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | -0.032385 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | -0.030394 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | -0.030375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4964 % Double Excitation Contribution (+/-): 1.0548 % / 2.4488 % ||T1||/||T2|| : 5.2481 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 | | 0.937339 | +-----------------------------------------------------------------------------+ | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.039108 | | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.045312 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.045175 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.063986 | | 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.038411 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.050404 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.048470 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.044380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196465 Printed all double excitations greater than 0.037436 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6350472408 17.2805144618 2 0.6424037619 17.4806955837 3 0.8810721825 23.9751936761 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.731169207818908 @@ 4 2 -108.723812686725992 @@ 4 3 -108.485144266102807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2214 % Double Excitation Contribution : 16.7786 % ||T1||/||T2|| : 2.2271 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 | | 0.636266 | | 3 2 | 1 1 | 25 | | 0.636240 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.179191 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.153338 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.179197 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.153344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.182452 Printed all double excitations greater than 0.081923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6070 % Double Excitation Contribution : 15.3930 % ||T1||/||T2|| : 2.3445 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 | | -0.641799 | | 3 2 | 1 1 | 25 | | 0.641808 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.158490 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.158490 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.158487 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.158487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.183964 Printed all double excitations greater than 0.078468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3214 % Double Excitation Contribution : 81.6786 % ||T1||/||T2|| : 0.4736 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 | | 0.181203 | | 2 3 | 2 1 | 41 | | -0.236991 | | 3 2 | 1 1 | 25 | | 0.181196 | | 3 2 | 2 1 | 26 | | -0.236983 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.465199 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.433106 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.465208 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.433129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.085607 Printed all double excitations greater than 0.180752 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6351946994 17.2845270143 2 0.6418709496 17.4661970238 3 0.8811737830 23.9779583647 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.731021749223601 @@ 4 2 -108.724345499013651 @@ 4 3 -108.485042665661922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8871 % Double Excitation Contribution (+/-): 0.4862 % / 3.6266 % ||T1||/||T2|| : 4.8285 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 | | 0.683046 | | 3 2 | 1 1 | 25 | | 0.683072 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.081952 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.068094 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.081947 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.068091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0826 % Double Excitation Contribution (+/-): 0.5026 % / 4.4148 % ||T1||/||T2|| : 4.3973 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 | | -0.680360 | | 3 2 | 1 1 | 25 | | 0.680366 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.098034 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.069699 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.098033 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.069697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195021 Printed all double excitations greater than 0.044350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7503 % Double Excitation Contribution (+/-): 0.2093 % / 55.0404 % ||T1||/||T2|| : 0.9000 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 | | 0.261872 | | 2 3 | 2 1 | 41 | | -0.382997 | | 3 2 | 1 1 | 25 | | 0.261844 | | 3 2 | 2 1 | 26 | | -0.382957 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.391998 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.345182 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392037 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.345214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.133791 Printed all double excitations greater than 0.148660 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2722709318 7.4088689348 2 0.3523160523 9.5870074628 3 0.5006749931 13.6240596026 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.093945516836925 @@ 5 2 -109.013900396341100 @@ 5 3 -108.865541455515867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7780 % Double Excitation Contribution : 3.2220 % ||T1||/||T2|| : 5.4806 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 | | 0.690360 | | 7 3 | 1 1 | 101 | | -0.690360 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.045632 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.045632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.035900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8117 % Double Excitation Contribution : 4.1883 % ||T1||/||T2|| : 4.7829 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 | | 0.582912 | | 5 1 | 2 3 | 58 | | 0.261646 | | 6 2 | 1 1 | 85 | | -0.517808 | | 7 3 | 1 1 | 101 | | -0.517808 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.043520 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.061913 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.061913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1913 % Double Excitation Contribution : 6.8087 % ||T1||/||T2|| : 3.6996 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 | | 0.199684 | | 5 1 | 1 3 | 57 | | 0.833305 | | 6 2 | 1 1 | 85 | | 0.269995 | | 7 3 | 1 1 | 101 | | 0.269995 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070044 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076451 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.106338 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.106338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.193071 Printed all double excitations greater than 0.052187 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1550316311 4.2186252789 2 0.2012891881 5.4773574349 3 0.3668298746 9.9819486576 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.211184817538197 @@ 5 2 -109.164927260544033 @@ 5 3 -108.999386574044649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2791 % Double Excitation Contribution (+/-): 0.2518 % / 0.4691 % ||T1||/||T2|| : 11.7349 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 | | 0.690467 | | 7 3 | 1 1 | 101 | | 0.690467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004203 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003416 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006739 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007027 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005530 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005476 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.006503 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004719 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006739 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.006503 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007027 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005530 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005476 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004719 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004203 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003416 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007403 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008852 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.013373 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.007243 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008013 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003938 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.015634 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003938 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003934 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003937 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.012837 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.013373 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011442 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007243 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008858 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008013 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003608 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.015634 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007403 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008852 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007912 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005812 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003584 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003584 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009058 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004350 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003520 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005965 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009058 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005965 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005801 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008343 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006416 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005848 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.006185 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.007459 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004742 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005229 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009201 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006026 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006934 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003769 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003763 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003898 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009201 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006026 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009058 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005965 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009058 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004350 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003520 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005965 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005801 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009201 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006026 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.006185 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007459 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004742 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006416 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005848 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005229 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006934 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003769 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003763 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003898 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006026 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008343 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009201 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012837 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011442 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008858 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003608 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007912 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005812 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003934 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2354 % Double Excitation Contribution (+/-): 0.1910 % / 0.5736 % ||T1||/||T2|| : 11.3926 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 | | -0.695285 | | 7 3 | 1 1 | 101 | | 0.695285 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003914 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006913 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007436 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005698 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005735 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006850 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004849 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006913 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.006850 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007436 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005698 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005735 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004849 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003914 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007777 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.009003 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014495 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013389 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009762 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004270 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009446 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006804 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003698 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003745 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004606 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004803 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.016210 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003745 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003698 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004606 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004803 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.012945 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.014495 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008391 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013389 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.008052 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009762 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004270 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.016210 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007777 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009003 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009446 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006804 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008913 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004579 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003650 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005931 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005544 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009257 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006264 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006153 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006220 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.007885 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004746 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005096 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003625 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008904 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.005930 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008913 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004579 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003650 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005931 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005544 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.006220 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007885 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004746 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003625 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006264 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006153 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005096 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.005930 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009257 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008904 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004985 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004268 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003559 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004108 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004959 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004383 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004985 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004268 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012945 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003559 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008391 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008052 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004108 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004959 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4532 % Double Excitation Contribution (+/-): 0.5120 % / 1.0348 % ||T1||/||T2|| : 7.9781 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 | | 0.910412 | | 5 1 | 2 3 | 58 | | 0.359877 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043476 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043476 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035463 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024874 ******************************************************************************* -------------------------- 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 0.2359364431 6.4201572023 2 0.4436162254 12.0714115510 3 0.6477734886 17.6268132782 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.130280005552066 @@ 6 2 -108.922600223257064 @@ 6 3 -108.718442960092503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5960 % Double Excitation Contribution : 6.4040 % ||T1||/||T2|| : 3.8230 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 | | 0.954939 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.073191 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059644 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.106454 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193490 Printed all double excitations greater than 0.050612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0829 % Double Excitation Contribution : 2.9171 % ||T1||/||T2|| : 5.7689 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 | | 0.925259 | | 5 2 | 2 1 | 50 | | 0.307407 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.036921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9495 % Double Excitation Contribution : 7.0505 % ||T1||/||T2|| : 3.6309 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 | | -0.271700 | | 5 2 | 2 1 | 50 | | 0.917702 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | 0.056352 | | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.105362 | | 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.063974 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.117281 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.062911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053106 ******************************************************************************* -------------------------- 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 0.2019272281 5.4947193860 2 0.4004489448 10.8967700925 3 0.6410160511 17.4429340511 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.164289220564172 @@ 6 2 -108.965767503888301 @@ 6 3 -108.725200397556122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2280 % Double Excitation Contribution (+/-): 0.5530 % / 1.2190 % ||T1||/||T2|| : 7.4454 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 | | 0.975886 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.027872 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052072 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040906 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1895 % Double Excitation Contribution (+/-): 0.1950 % / 0.6155 % ||T1||/||T2|| : 11.0625 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 | | 0.916688 | | 5 2 | 2 1 | 50 | | 0.344121 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004827 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.014501 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004106 | | 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.004819 | | 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.009559 | | 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.006240 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.005214 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011009 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.006279 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.007171 | | 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004024 | | 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.005286 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007617 | | 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.004569 | | 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.005492 | | 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004035 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007617 | | 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004035 | | 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | 0.004905 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009719 | | 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.007099 | | 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003849 | | 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.003784 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004467 | | 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.003672 | | 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.004709 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007322 | | 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | -0.003667 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.003658 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.003727 | | 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003607 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.006467 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.008229 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.014030 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.014306 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009791 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.012031 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004402 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.003906 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.010161 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.006145 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008161 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006984 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.014085 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.010128 | | 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004272 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016409 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.003986 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004025 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | 0.004005 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.003771 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.004704 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.005224 | | 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004568 | | 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | 0.003706 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004270 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004022 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010417 | | 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.004349 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.005473 | | 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | -0.004464 | | 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004213 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.003881 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.005256 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.003972 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.008065 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.007449 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.005227 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005152 | | 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.006960 | | 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.006127 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005075 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003960 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.004023 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.011723 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003971 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004694 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.005072 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004626 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004284 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.006314 | | 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | -0.003977 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.009097 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.005241 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007312 | | 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.003970 | | 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003645 | | 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.003827 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005262 | | 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.003957 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | 0.004893 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.008251 | | 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.007152 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.003638 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003650 | | 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.003983 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004965 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.005498 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004965 | | 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | -0.004051 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.007616 | | 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | -0.004332 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004694 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004463 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004408 | | 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004589 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006449 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005099 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010027 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004329 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | 0.004105 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007224 | | 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | -0.003726 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.005835 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003779 | | 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.003601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5621 % Double Excitation Contribution (+/-): 0.7394 % / 1.6985 % ||T1||/||T2|| : 6.3261 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 | | -0.336179 | | 5 2 | 2 1 | 50 | | 0.889284 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.046527 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.052389 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.031689 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.031311 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.046166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031227 ******************************************************************************* -------------------------- 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 0.2359364431 6.4201572023 2 0.4436162254 12.0714115510 3 0.6477734886 17.6268132782 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.130280005552066 @@ 7 2 -108.922600223257064 @@ 7 3 -108.718442960092503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5960 % Double Excitation Contribution : 6.4040 % ||T1||/||T2|| : 3.8230 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 | | 0.954939 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.073191 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059644 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127850 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.106454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193490 Printed all double excitations greater than 0.050612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0829 % Double Excitation Contribution : 2.9171 % ||T1||/||T2|| : 5.7689 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 | | 0.925259 | | 5 3 | 2 1 | 58 | | 0.307407 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.036921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9495 % Double Excitation Contribution : 7.0505 % ||T1||/||T2|| : 3.6309 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 | | -0.271700 | | 5 3 | 2 1 | 58 | | 0.917702 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | 0.056352 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.117281 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.062911 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.105362 | | 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.063974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053106 ******************************************************************************* -------------------------- 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 0.2019272281 5.4947193860 2 0.4004489448 10.8967700925 3 0.6410160511 17.4429340511 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.164289220564172 @@ 7 2 -108.965767503888301 @@ 7 3 -108.725200397556122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2280 % Double Excitation Contribution (+/-): 0.5530 % / 1.2190 % ||T1||/||T2|| : 7.4454 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 | | 0.975886 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.027872 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040906 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040910 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1895 % Double Excitation Contribution (+/-): 0.1950 % / 0.6155 % ||T1||/||T2|| : 11.0625 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 | | 0.916688 | | 5 3 | 2 1 | 58 | | 0.344121 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004827 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.014501 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004106 | | 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.004819 | | 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.009559 | | 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.006240 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.005214 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011009 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.006279 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.007171 | | 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004024 | | 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.005286 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007617 | | 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004035 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007617 | | 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.004569 | | 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.005492 | | 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.004035 | | 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | 0.004905 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009719 | | 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.007099 | | 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003849 | | 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.003784 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.005224 | | 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004568 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.006145 | | 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003607 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006984 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.014085 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.010128 | | 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004272 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016409 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.003986 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004025 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008161 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | 0.004005 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.003658 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.008229 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.014306 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.012031 | | 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.003906 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.005835 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.010161 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004467 | | 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.003672 | | 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.004709 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007322 | | 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | -0.003667 | | 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | 0.003706 | | 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | -0.004051 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004694 | | 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004463 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004270 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004022 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010417 | | 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.004349 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.011723 | | 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.003827 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004965 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003971 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004694 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.005072 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004626 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004284 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.007449 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.005227 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005152 | | 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.006960 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.007616 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.009097 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | 0.004332 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.005241 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.006314 | | 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | -0.003977 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007312 | | 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.003970 | | 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.003957 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003645 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005262 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.003638 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003650 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | 0.004893 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.008251 | | 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.007152 | | 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.006127 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004408 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005075 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004965 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.005498 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.005473 | | 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | -0.004464 | | 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004213 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.003881 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.005256 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.003972 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.008065 | | 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.003983 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003960 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.004023 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003779 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006449 | | 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.003771 | | 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.004704 | | 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | -0.003726 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005099 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010027 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004329 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | 0.004105 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007224 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.003727 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003607 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004589 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.006467 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.014030 | | 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009791 | | 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.003601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5621 % Double Excitation Contribution (+/-): 0.7394 % / 1.6985 % ||T1||/||T2|| : 6.3261 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 | | -0.336179 | | 5 3 | 2 1 | 58 | | 0.889284 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.046166 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.052389 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.031311 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.046527 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.031689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031227 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 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 0.2427766534 6.6062887920 2 0.2722710274 7.4088715348 3 0.7513311226 20.4447598471 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.123439795285805 @@ 8 2 -109.093945421291096 @@ 8 3 -108.614885326009372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3119 % Double Excitation Contribution : 2.6881 % ||T1||/||T2|| : 6.0167 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 | | 0.690873 | | 7 2 | 1 1 | 25 | | -0.690868 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.033287 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.033287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7781 % Double Excitation Contribution : 3.2219 % ||T1||/||T2|| : 5.4806 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 | | 0.690359 | | 7 2 | 1 1 | 25 | | 0.690361 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.045631 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.045631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.035900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0821 % Double Excitation Contribution : 6.9179 % ||T1||/||T2|| : 3.6682 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 | | 0.673943 | | 7 2 | 2 1 | 26 | | 0.673954 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.075167 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.086903 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.086915 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.075154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192958 Printed all double excitations greater than 0.052604 ******************************************************************************* -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 25 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 0.2012874899 5.4773112245 2 0.2399480163 6.5293176615 3 0.7483909345 20.3647532587 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.164928958747339 @@ 8 2 -109.126268432369116 @@ 8 3 -108.617825514125585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2354 % Double Excitation Contribution (+/-): 0.1910 % / 0.5736 % ||T1||/||T2|| : 11.3923 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 | | 0.695295 | | 7 2 | 1 1 | 25 | | 0.695277 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006915 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.006850 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004850 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006914 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.006850 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004850 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003914 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.007436 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005698 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005736 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003914 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.007436 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005698 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005736 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004320 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005579 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004317 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014025 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009852 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008725 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.016677 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.011315 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.010041 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003935 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.012945 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.016675 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008391 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.011315 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008053 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.010041 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003935 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014028 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009852 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008725 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005579 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004316 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004320 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008914 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005931 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004580 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003650 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005544 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009258 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.006264 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.006153 | | 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.006222 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.007884 | | 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.004747 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003625 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005097 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004959 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008905 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005930 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004579 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003650 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008914 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005931 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005544 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008905 | | 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.006220 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.007885 | | 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.004747 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.006264 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.006153 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005097 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003625 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005930 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009258 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004959 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004985 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004267 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004108 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003728 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005264 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.003745 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004383 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004985 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004268 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004383 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.012946 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.008391 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008053 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004108 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005264 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003728 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.003745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0030 % Double Excitation Contribution (+/-): 0.2285 % / 0.7685 % ||T1||/||T2|| : 9.9649 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 | | -0.696692 | | 7 2 | 1 1 | 25 | | 0.696696 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.022645 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.022645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0497 % Double Excitation Contribution (+/-): 0.4439 % / 1.5064 % ||T1||/||T2|| : 7.0904 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 | | 0.688492 | | 7 2 | 2 1 | 26 | | 0.688542 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.033255 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.039066 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.039079 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.033244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027931 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 : -109.3662164486524517 Iter. 1: Coupled cluster CCSD energy : -109.0808915596127378 Iter. 2: Coupled cluster CCSD energy : -109.1974084696389582 Iter. 3: Coupled cluster CCSD energy : -109.2028731518438747 Iter. 4: Coupled cluster CCSD energy : -109.2100618840533599 Iter. 5: Coupled cluster CCSD energy : -109.2127319974269000 Iter. 6: Coupled cluster CCSD energy : -109.2135112528149961 Iter. 7: Coupled cluster CCSD energy : -109.2137325469705189 Iter. 8: Coupled cluster CCSD energy : -109.2138225117084858 Iter. 9: Coupled cluster CCSD energy : -109.2138305468646138 Iter. 10: Coupled cluster CCSD energy : -109.2138251028384417 Iter. 11: Coupled cluster CCSD energy : -109.2138302090377806 Iter. 12: Coupled cluster CCSD energy : -109.2138282764495756 Iter. 13: Coupled cluster CCSD energy : -109.2138287272886288 Iter. 14: Coupled cluster CCSD energy : -109.2138287810720527 Iter. 15: Coupled cluster CCSD energy : -109.2138289073897397 Iter. 16: Coupled cluster CCSD energy : -109.2138289823248840 Iter. 17: Coupled cluster CCSD energy : -109.2138289971348399 Iter. 18: Coupled cluster CCSD energy : -109.2138289881235949 CCSD energy converged to within 0.10D-07 is -109.213828988124 Final 2-norm of the CC vector function: 2.12943279D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6393106390 Total RSTAR energy: -109.3662164487 Total CCSD energy: -109.2138289881 +--------------------------------------------+ ! 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 0.2928719243 7.9694504572 2 0.4246445947 11.5551672204 3 0.4319711108 11.7545318631 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.920957063795200 @@ 1 2 -108.789184393375209 @@ 1 3 -108.781857877340926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2812 % Double Excitation Contribution : 98.7188 % ||T1||/||T2|| : 0.1139 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 | | -0.067150 | | 2 2 | 2 1 | 83 | | -0.026725 | | 3 3 | 1 1 | 97 | | -0.067150 | | 3 3 | 2 1 | 98 | | -0.026725 | | 5 5 | 1 2 | 140 | | -0.028900 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.390644 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.390644 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.746141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.022638 Printed all double excitations greater than 0.198715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9562 % Double Excitation Contribution : 88.0438 % ||T1||/||T2|| : 0.3685 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 | | 0.225296 | | 2 2 | 2 1 | 83 | | 0.072816 | | 3 3 | 1 1 | 97 | | -0.225296 | | 3 3 | 2 1 | 98 | | -0.072816 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.585388 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.585388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8930 Printed all single excitations greater than 0.069155 Printed all double excitations greater than 0.187663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0533 % Double Excitation Contribution : 99.9467 % ||T1||/||T2|| : 0.0231 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 | | 0.010792 | | 2 2 | 2 1 | 83 | | 0.005038 | | 2 2 | 5 1 | 86 | | -0.009362 | | 3 3 | 1 1 | 97 | | -0.010792 | | 3 3 | 2 1 | 98 | | -0.005038 | | 3 3 | 5 1 | 101 | | 0.009362 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.675050 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.675050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.004616 Printed all double excitations greater than 0.199947 -------------------------- 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 0.4805852932 13.0773910589 2 0.5213804306 14.1874832156 3 0.5259203126 14.3110196912 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.733243694925861 @@ 1 2 -108.692448557561349 @@ 1 3 -108.687908675477573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5170 % Double Excitation Contribution (+/-): 67.2685 % / 17.2146 % ||T1||/||T2|| : 0.4286 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 | | 0.196327 | | 3 3 | 1 1 | 97 | | 0.196327 | | 5 5 | 1 2 | 140 | | -0.228442 | | 5 5 | 2 2 | 141 | | -0.092646 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.192209 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.243747 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.192209 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.243747 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.752816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.078783 Printed all double excitations greater than 0.183829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9680 % Double Excitation Contribution (+/-): 0.9740 % / 60.0579 % ||T1||/||T2|| : 0.7991 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 | | 0.347768 | | 5 5 | 1 2 | 140 | | 0.473596 | | 5 5 | 2 2 | 141 | | 0.149494 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.490420 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.204662 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.490420 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.204662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.124849 Printed all double excitations greater than 0.156246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1193 % Double Excitation Contribution (+/-): 0.4229 % / 1.4578 % ||T1||/||T2|| : 7.2229 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 | | 0.943873 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.034198 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034989 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027428 ******************************************************************************* -------------------------- 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 0.3784685465 10.2986530293 2 0.4808376206 13.0842572354 3 0.5056870926 13.7604457681 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.835360441657684 @@ 2 2 -108.732991367571586 @@ 2 3 -108.708141895474697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4271 % Double Excitation Contribution : 69.5729 % ||T1||/||T2|| : 0.6613 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 | | 0.530671 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.624733 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.182991 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.460042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.110321 Printed all double excitations greater than 0.166821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3820 % Double Excitation Contribution : 72.6180 % ||T1||/||T2|| : 0.6141 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 | | 0.121110 | | 6 5 | 1 2 | 97 | | 0.498759 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.651793 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.427180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.104656 Printed all double excitations greater than 0.170432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6119 % Double Excitation Contribution : 56.3881 % ||T1||/||T2|| : 0.8794 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 | | 0.643545 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.228872 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.177702 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.393923 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.423060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.132079 Printed all double excitations greater than 0.150184 ******************************************************************************* -------------------------- 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 0.3613957414 9.8340783717 2 0.3696167739 10.0577840462 3 0.4295927066 11.6898121919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.852433246700514 @@ 2 2 -108.844212214180644 @@ 2 3 -108.784236281568141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4245 % Double Excitation Contribution (+/-): 6.2929 % / 84.2826 % ||T1||/||T2|| : 0.3226 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 | | -0.141615 | | 6 5 | 1 2 | 97 | | -0.255914 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.567323 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.239136 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.061399 Printed all double excitations greater than 0.190342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9806 % Double Excitation Contribution (+/-): 3.1288 % / 12.8906 % ||T1||/||T2|| : 2.2896 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 | | 0.897568 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.262849 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.168891 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.193600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.183282 Printed all double excitations greater than 0.080049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.7649 % Double Excitation Contribution (+/-): 27.2572 % / 28.9778 % ||T1||/||T2|| : 0.8822 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 | | 0.644059 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.508473 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.403888 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.297119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.132310 Printed all double excitations greater than 0.149980 ******************************************************************************* -------------------------- 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 0.3784685465 10.2986530293 2 0.4808376206 13.0842572354 3 0.5056870926 13.7604457681 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.835360441657684 @@ 3 2 -108.732991367571586 @@ 3 3 -108.708141895474682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4271 % Double Excitation Contribution : 69.5729 % ||T1||/||T2|| : 0.6613 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 | | 0.530671 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.182991 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.624733 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.460042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.110321 Printed all double excitations greater than 0.166821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3820 % Double Excitation Contribution : 72.6180 % ||T1||/||T2|| : 0.6141 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 | | 0.121110 | | 7 5 | 1 2 | 97 | | 0.498759 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.427180 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.651793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.104656 Printed all double excitations greater than 0.170432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6119 % Double Excitation Contribution : 56.3881 % ||T1||/||T2|| : 0.8794 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 | | 0.643545 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.393923 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.177702 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.228872 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.423060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.132079 Printed all double excitations greater than 0.150184 ******************************************************************************* -------------------------- 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 0.3613957414 9.8340783717 2 0.3696167739 10.0577840462 3 0.4295927066 11.6898121919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.852433246700514 @@ 3 2 -108.844212214180644 @@ 3 3 -108.784236281568141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4245 % Double Excitation Contribution (+/-): 6.2929 % / 84.2826 % ||T1||/||T2|| : 0.3226 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 | | -0.141615 | | 7 5 | 1 2 | 97 | | -0.255914 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.567323 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.239136 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.061399 Printed all double excitations greater than 0.190342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9806 % Double Excitation Contribution (+/-): 3.1288 % / 12.8906 % ||T1||/||T2|| : 2.2896 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 | | 0.897568 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193600 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.262849 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.168891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.183282 Printed all double excitations greater than 0.080049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.7649 % Double Excitation Contribution (+/-): 27.2572 % / 28.9778 % ||T1||/||T2|| : 0.8822 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 | | 0.644059 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.403888 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.508473 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.297119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.132310 Printed all double excitations greater than 0.149980 ******************************************************************************* -------------------------- 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 0.3537113384 9.6249751299 2 0.4246444195 11.5551624504 3 0.4319709275 11.7545268745 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.860117649678074 @@ 4 2 -108.789184568669000 @@ 4 3 -108.781858060668910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | -0.011727 | | 2 3 | 11 1 | 50 | | 0.003563 | | 3 2 | 5 1 | 29 | | 0.011727 | | 3 2 | 11 1 | 35 | | -0.003563 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.490217 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.490218 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.490219 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.490217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.003473 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8827 % Double Excitation Contribution : 93.1173 % ||T1||/||T2|| : 0.2719 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 | | -0.170938 | | 2 3 | 2 1 | 41 | | -0.055247 | | 3 2 | 1 1 | 25 | | -0.170938 | | 3 2 | 2 1 | 26 | | -0.055247 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.519298 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.368998 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.519296 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.368999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.052470 Printed all double excitations greater than 0.192995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0166 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 | | 0.007746 | | 2 3 | 2 1 | 41 | | 0.003614 | | 2 3 | 5 1 | 44 | | 0.006721 | | 3 2 | 1 1 | 25 | | 0.007746 | | 3 2 | 2 1 | 26 | | 0.003614 | | 3 2 | 5 1 | 29 | | 0.006721 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.410844 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.558338 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.410845 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.558339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.003313 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 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 0.2917465770 7.9388281996 2 0.3514267496 9.5628083045 3 0.4476025657 12.1798853886 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.922082411088880 @@ 4 2 -108.862402238543069 @@ 4 3 -108.766226422424495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3021 % Double Excitation Contribution (+/-): 0.0745 % / 99.6235 % ||T1||/||T2|| : 0.0550 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 | | -0.033676 | | 2 3 | 5 1 | 44 | | 0.011429 | | 3 2 | 1 1 | 25 | | -0.033676 | | 3 2 | 5 1 | 29 | | 0.011429 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488686 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.482831 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488686 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.482831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.010993 Printed all double excitations greater than 0.199698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2214 % Double Excitation Contribution (+/-): 0.1722 % / 98.6065 % ||T1||/||T2|| : 0.1112 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 | | -0.072626 | | 3 2 | 1 1 | 25 | | 0.072626 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.495161 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.473644 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.495161 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.473644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.022103 Printed all double excitations greater than 0.198775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4178 % Double Excitation Contribution (+/-): 7.4958 % / 76.0864 % ||T1||/||T2|| : 0.4432 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 | | -0.264655 | | 2 3 | 2 1 | 41 | | -0.086178 | | 3 2 | 1 1 | 25 | | 0.264655 | | 3 2 | 2 1 | 26 | | 0.086178 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.248282 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.381038 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.404683 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.381038 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.404683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.081038 Printed all double excitations greater than 0.182847 ******************************************************************************* -------------------------- 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 0.1879301112 5.1138384603 2 0.3043876494 8.2828092774 3 0.5406369196 14.7114789361 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.025898876930228 @@ 5 2 -108.909441338694720 @@ 5 3 -108.673192068567886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0747 % Double Excitation Contribution : 4.9253 % ||T1||/||T2|| : 4.3935 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 | | 0.682786 | | 7 3 | 1 1 | 101 | | -0.682786 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.050098 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.070285 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.070285 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.050098 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058614 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.058614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195012 Printed all double excitations greater than 0.044386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3790 % Double Excitation Contribution : 4.6210 % ||T1||/||T2|| : 4.5432 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 | | 0.610005 | | 5 1 | 2 3 | 58 | | 0.301442 | | 6 2 | 1 1 | 85 | | -0.487324 | | 7 3 | 1 1 | 101 | | -0.487324 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.043606 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.043011 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.043011 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046358 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.046358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9427 % Double Excitation Contribution : 6.0573 % ||T1||/||T2|| : 3.9381 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 | | 0.734512 | | 5 1 | 2 3 | 58 | | -0.337537 | | 6 2 | 1 1 | 85 | | 0.307776 | | 7 3 | 1 1 | 101 | | 0.307776 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051228 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.051641 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.061645 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069644 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069644 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.058181 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.058181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049223 ******************************************************************************* -------------------------- 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 0.0448855207 1.2213971484 2 0.1117654045 3.0412913626 3 0.3166665378 8.6169348260 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.168943467452650 @@ 5 2 -109.102063583645659 @@ 5 3 -108.897162450343870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4127 % Double Excitation Contribution (+/-): 0.1712 % / 0.4161 % ||T1||/||T2|| : 13.0101 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 | | 0.690449 | | 7 3 | 1 1 | 101 | | 0.690449 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004334 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003641 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005095 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005886 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004883 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004657 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005631 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003418 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005095 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005631 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005886 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004883 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004657 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003418 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004334 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003641 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003265 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004703 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003529 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004485 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006829 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003106 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003529 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004485 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003106 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003502 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003396 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008157 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004703 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008405 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005798 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006829 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003265 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006653 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004721 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003162 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003162 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003579 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010346 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005161 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003932 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006459 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010346 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006459 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004046 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003759 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003690 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003340 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003089 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006878 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003586 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004046 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003475 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012218 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003327 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004541 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004778 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003920 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005914 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003287 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004040 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010530 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003077 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006397 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003085 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006642 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003343 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003591 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003471 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010530 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006397 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003085 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003701 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003214 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003579 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010346 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006459 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010346 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005161 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003932 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006459 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003759 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003690 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003340 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003089 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006878 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004046 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003586 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004046 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003475 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010530 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006397 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003085 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003920 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005914 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003287 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004541 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004778 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004040 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006642 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003343 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003591 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003471 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006397 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003085 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012218 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003327 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010530 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003077 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003701 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003214 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008157 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008405 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005798 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006653 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004721 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003502 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.003065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2920 % Double Excitation Contribution (+/-): 0.0920 % / 0.6159 % ||T1||/||T2|| : 11.8427 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 | | -0.695096 | | 7 3 | 1 1 | 101 | | 0.695096 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.018162 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.018162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.1883 % / 0.9158 % ||T1||/||T2|| : 9.4640 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 | | 0.890030 | | 5 1 | 2 3 | 58 | | 0.405892 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030377 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021016 ******************************************************************************* -------------------------- 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 0.1902521481 5.1770242997 2 0.3642415520 9.9115168178 3 0.5936764905 16.1547590782 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.023576839986404 @@ 6 2 -108.849587436084121 @@ 6 3 -108.620152497668897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6268 % Double Excitation Contribution : 5.3732 % ||T1||/||T2|| : 4.1965 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 | | 0.961827 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056626 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.066913 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.115086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9803 % Double Excitation Contribution : 4.0197 % ||T1||/||T2|| : 4.8864 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 | | 0.904062 | | 5 2 | 2 1 | 50 | | 0.346575 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.052887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4712 % Double Excitation Contribution : 36.5288 % ||T1||/||T2|| : 1.3182 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 | | 0.475261 | | 6 1 | 1 2 | 17 | | -0.605508 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.150394 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.130801 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.416356 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.269846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.159338 Printed all double excitations greater than 0.120878 ******************************************************************************* -------------------------- 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 0.1468967752 3.9972645903 2 0.3176350094 8.6432882803 3 0.6002841454 16.3345625165 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.066932212882989 @@ 6 2 -108.896193978686298 @@ 6 3 -108.613544842691780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7991 % Double Excitation Contribution (+/-): 0.1725 % / 1.0285 % ||T1||/||T2|| : 9.0702 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 | | 0.978689 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039805 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.025166 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0695 % Double Excitation Contribution (+/-): 0.1253 % / 0.8052 % ||T1||/||T2|| : 10.3187 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 | | 0.902586 | | 5 2 | 2 1 | 50 | | 0.377628 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5087 % Double Excitation Contribution (+/-): 0.3320 % / 5.1593 % ||T1||/||T2|| : 4.1486 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 | | -0.351742 | | 5 2 | 2 1 | 50 | | 0.763304 | | 6 1 | 1 2 | 17 | | -0.465643 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.066722 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.051302 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.071716 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.140186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046867 ******************************************************************************* -------------------------- 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 0.1902521481 5.1770242997 2 0.3642415520 9.9115168178 3 0.5936764905 16.1547590782 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.023576839986390 @@ 7 2 -108.849587436084121 @@ 7 3 -108.620152497668897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6268 % Double Excitation Contribution : 5.3732 % ||T1||/||T2|| : 4.1965 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 | | 0.961827 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056626 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.115086 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.066913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9803 % Double Excitation Contribution : 4.0197 % ||T1||/||T2|| : 4.8864 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 | | 0.904062 | | 5 3 | 2 1 | 58 | | 0.346575 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.052887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4712 % Double Excitation Contribution : 36.5288 % ||T1||/||T2|| : 1.3182 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 | | 0.475261 | | 7 1 | 1 2 | 17 | | -0.605508 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.130801 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.416356 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.150394 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.269846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.159338 Printed all double excitations greater than 0.120878 ******************************************************************************* -------------------------- 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 0.1468967752 3.9972645903 2 0.3176350094 8.6432882803 3 0.6002841454 16.3345625165 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.066932212882989 @@ 7 2 -108.896193978686298 @@ 7 3 -108.613544842691780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7991 % Double Excitation Contribution (+/-): 0.1725 % / 1.0285 % ||T1||/||T2|| : 9.0702 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 | | 0.978689 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.025166 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027706 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0695 % Double Excitation Contribution (+/-): 0.1253 % / 0.8052 % ||T1||/||T2|| : 10.3187 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 | | 0.902586 | | 5 3 | 2 1 | 58 | | 0.377628 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5087 % Double Excitation Contribution (+/-): 0.3320 % / 5.1593 % ||T1||/||T2|| : 4.1486 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 | | -0.351742 | | 5 3 | 2 1 | 58 | | 0.763304 | | 7 1 | 1 2 | 17 | | -0.465643 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.051302 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.071716 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.066722 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.140186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046867 ******************************************************************************* -------------------------- 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 0.1648985010 4.4871164676 2 0.1879303738 5.1138456060 3 0.6978996838 18.9908164347 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.048930487077641 @@ 8 2 -109.025898614331084 @@ 8 3 -108.515929304366324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5970 % Double Excitation Contribution : 3.4030 % ||T1||/||T2|| : 5.3278 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 | | 0.687468 | | 7 2 | 1 1 | 25 | | -0.687468 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.009565 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.010638 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.009565 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.010638 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.008023 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.011711 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.009057 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.009294 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.008023 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.011711 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.009057 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.009294 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012710 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007840 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010597 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007565 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010821 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.036652 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.019244 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.018224 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010685 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.029098 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.023625 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017985 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010685 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011719 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007450 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010821 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.029098 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.023625 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017985 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010685 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.036652 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.019244 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.018224 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010685 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011719 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007450 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010597 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007565 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012710 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007840 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020917 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012872 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020917 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012872 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012997 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007440 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007440 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008686 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008686 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021456 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021456 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012919 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.012919 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020917 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012872 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020917 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012872 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007440 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012997 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007440 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021456 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008686 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008686 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.012919 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012919 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021456 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010821 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.027324 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.017147 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.013678 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010685 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013383 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008222 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015496 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008253 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008498 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011719 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007450 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.019770 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.021528 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.013439 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010685 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010821 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.019770 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.021528 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.013439 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010685 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011719 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.027324 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.017147 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.013678 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010685 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007450 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015496 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008498 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013383 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008222 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.007379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0747 % Double Excitation Contribution : 4.9253 % ||T1||/||T2|| : 4.3935 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 | | 0.682786 | | 7 2 | 1 1 | 25 | | 0.682786 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.058615 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.058615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195012 Printed all double excitations greater than 0.044386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7941 % Double Excitation Contribution : 14.2059 % ||T1||/||T2|| : 2.4575 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 | | 0.644755 | | 7 2 | 2 1 | 26 | | 0.644761 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.113490 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.104283 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.104283 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.113489 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.136437 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088907 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088907 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.136437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.185250 Printed all double excitations greater than 0.075382 ******************************************************************************* -------------------------- 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 0.1117650073 3.0412805538 2 0.1507926535 4.1032768312 3 0.6994380880 19.0326785440 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.102063980862738 @@ 8 2 -109.063036334594813 @@ 8 3 -108.514390900109163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2920 % Double Excitation Contribution (+/-): 0.0920 % / 0.6160 % ||T1||/||T2|| : 11.8426 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 | | 0.695094 | | 7 2 | 1 1 | 25 | | 0.695094 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005556 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005664 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003661 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005556 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005664 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003661 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004370 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006511 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004847 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004992 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003721 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004370 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003721 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006511 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004847 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004992 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005531 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003753 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008917 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007046 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005440 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014984 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008821 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008084 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014984 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008821 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008084 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008917 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007046 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005440 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005531 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003753 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003634 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010587 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006508 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005245 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004010 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003595 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006530 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003455 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003860 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003453 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012622 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.003500 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004605 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005795 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004193 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003453 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003528 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004827 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003421 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010500 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006359 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003593 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003634 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005245 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004010 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010587 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006508 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003455 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003595 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006530 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003860 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003453 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010500 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005795 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.003500 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004605 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003453 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004193 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003421 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003528 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006359 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012622 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004827 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003593 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005118 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005288 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003540 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010363 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006400 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005289 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005649 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004077 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006908 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004148 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003924 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005770 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003702 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003373 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006547 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003524 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005118 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005288 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003540 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006547 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005770 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010363 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006400 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005289 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005649 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003702 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003373 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006908 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003924 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003524 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004077 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8686 % Double Excitation Contribution (+/-): 0.1078 % / 1.0236 % ||T1||/||T2|| : 9.3478 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 | | -0.695343 | | 7 2 | 1 1 | 25 | | 0.695343 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029089 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3257 % Double Excitation Contribution (+/-): 0.4770 % / 3.1973 % ||T1||/||T2|| : 5.1201 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 | | 0.680518 | | 7 2 | 2 1 | 26 | | 0.680530 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.042409 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.065502 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.065503 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.042409 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.040720 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.040720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038337 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 : -109.2138289881235949 Iter. 1: Coupled cluster CC3 energy : -109.2890832979031330 Iter. 2: Coupled cluster CC3 energy : -109.2660980825691013 Iter. 3: Coupled cluster CC3 energy : -109.2686000647412783 Iter. 4: Coupled cluster CC3 energy : -109.2698170761111243 Iter. 5: Coupled cluster CC3 energy : -109.2705731087388443 Iter. 6: Coupled cluster CC3 energy : -109.2709772291684942 Iter. 7: Coupled cluster CC3 energy : -109.2711036647338716 Iter. 8: Coupled cluster CC3 energy : -109.2711223617951362 Iter. 9: Coupled cluster CC3 energy : -109.2711277688929101 Iter. 10: Coupled cluster CC3 energy : -109.2711255617811332 Iter. 11: Coupled cluster CC3 energy : -109.2711274539454962 Iter. 12: Coupled cluster CC3 energy : -109.2711278401231141 Iter. 13: Coupled cluster CC3 energy : -109.2711284444202278 Iter. 14: Coupled cluster CC3 energy : -109.2711286675465772 Iter. 15: Coupled cluster CC3 energy : -109.2711287339262469 Iter. 16: Coupled cluster CC3 energy : -109.2711287480464648 Iter. 17: Coupled cluster CC3 energy : -109.2711287488759950 CC3 energy converged to within 0.10D-07 is -109.271128748876 Final 2-norm of the CC vector function: 1.50866822D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6393106390 Total RSTAR energy: -109.2138289881 Total CC3 energy: -109.2711287489 +--------------------------------------------+ ! 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= 0.431971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119902572 5.7685483381 2 0.3403269761 9.2607681026 3 0.3514513869 9.5634787199 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.059138491652348 @@ 1 2 -108.930801772815840 @@ 1 3 -108.919677361981059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8619 % Double Excitation Contribution : 99.1381 % ||T1||/||T2|| : 0.0932 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 | | -0.020327 | | 2 2 | 1 1 | 82 | | -0.054966 | | 2 2 | 2 1 | 83 | | -0.022334 | | 3 3 | 1 1 | 97 | | -0.054966 | | 3 3 | 2 1 | 98 | | -0.022334 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.388989 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.388989 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.740245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.018568 Printed all double excitations greater than 0.199136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9499 % Double Excitation Contribution : 99.0501 % ||T1||/||T2|| : 0.0979 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 | | 0.059013 | | 2 2 | 2 1 | 83 | | 0.024856 | | 2 2 | 3 1 | 84 | | -0.019533 | | 3 3 | 1 1 | 97 | | -0.059013 | | 3 3 | 2 1 | 98 | | -0.024856 | | 3 3 | 3 1 | 99 | | 0.019533 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.358712 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.358712 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525919 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.019493 Printed all double excitations greater than 0.199048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7975 % Double Excitation Contribution : 96.2025 % ||T1||/||T2|| : 0.1987 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 | | 0.123747 | | 2 2 | 2 1 | 83 | | 0.046209 | | 3 3 | 1 1 | 97 | | -0.123747 | | 3 3 | 2 1 | 98 | | -0.046209 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.470903 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.470903 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.425533 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.425533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.038974 Printed all double excitations greater than 0.196166 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= 0.351451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214875 5.847037 2 0.343847 9.356554 3 0.354160 9.637184 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= 0.354160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214762 5.843965 2 0.343735 9.353497 3 0.354075 9.634873 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.917053678484947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8801 % Double Excitation Contribution : 99.1199 % ||T1||/||T2|| : 0.0942 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 | | -0.020023 | | 2 2 | 1 1 | 82 | | -0.055620 | | 2 2 | 2 1 | 83 | | -0.022566 | | 3 3 | 1 1 | 97 | | -0.055620 | | 3 3 | 2 1 | 98 | | -0.022566 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389155 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389155 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.740001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.018763 Printed all double excitations greater than 0.199118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0346 % Double Excitation Contribution : 98.9654 % ||T1||/||T2|| : 0.1022 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 | | 0.062027 | | 2 2 | 2 1 | 83 | | 0.025587 | | 3 3 | 1 1 | 97 | | -0.062027 | | 3 3 | 2 1 | 98 | | -0.025587 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.361422 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.361422 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525111 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.020343 Printed all double excitations greater than 0.198963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9415 % Double Excitation Contribution : 96.0585 % ||T1||/||T2|| : 0.2026 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 | | 0.126355 | | 2 2 | 2 1 | 83 | | 0.046666 | | 3 3 | 1 1 | 97 | | -0.126355 | | 3 3 | 2 1 | 98 | | -0.046666 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.469264 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.469264 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.427466 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.427466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.039707 Printed all double excitations greater than 0.196019 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= 0.343735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215125 5.853843 2 0.344170 9.365329 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= 0.344170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215110 5.853442 2 0.344152 9.364849 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.926976877726247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8819 % Double Excitation Contribution : 99.1181 % ||T1||/||T2|| : 0.0943 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 | | -0.019997 | | 2 2 | 1 1 | 82 | | -0.055682 | | 2 2 | 2 1 | 83 | | -0.022600 | | 3 3 | 1 1 | 97 | | -0.055682 | | 3 3 | 2 1 | 98 | | -0.022600 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389181 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389181 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.018782 Printed all double excitations greater than 0.199116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0444 % Double Excitation Contribution : 98.9556 % ||T1||/||T2|| : 0.1027 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 | | 0.062369 | | 2 2 | 2 1 | 83 | | 0.025659 | | 3 3 | 1 1 | 97 | | -0.062369 | | 3 3 | 2 1 | 98 | | -0.025659 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.361608 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.361608 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525081 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9067 Printed all single excitations greater than 0.020439 Printed all double excitations greater than 0.198953 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219348 5.968760 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219226 5.965441 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219230 5.965544 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.051899027854915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9084 % Double Excitation Contribution : 99.0916 % ||T1||/||T2|| : 0.0957 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 | | -0.019560 | | 2 2 | 1 1 | 82 | | -0.056608 | | 2 2 | 2 1 | 83 | | -0.022926 | | 3 3 | 1 1 | 97 | | -0.056608 | | 3 3 | 2 1 | 98 | | -0.022926 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389467 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389467 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.019062 Printed all double excitations greater than 0.199090 -------------------------- 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= 0.525920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791330104 10.3167340140 2 0.4198723830 11.4253087340 3 0.5006490925 13.6233548112 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.891995738428136 @@ 1 2 -108.851256365839376 @@ 1 3 -108.770479656345998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0530 % Double Excitation Contribution (+/-): 74.3915 % / 22.5555 % ||T1||/||T2|| : 0.1775 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 | | -0.148471 | | 5 5 | 2 2 | 141 | | -0.063932 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.225402 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.278496 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.225402 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.278496 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.034946 Printed all double excitations greater than 0.196923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8328 % Double Excitation Contribution (+/-): 1.5786 % / 89.5887 % ||T1||/||T2|| : 0.3113 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 | | 0.070276 | | 5 5 | 1 2 | 140 | | 0.260292 | | 5 5 | 2 2 | 141 | | 0.091448 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.600585 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.253895 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.600585 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.253895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.059440 Printed all double excitations greater than 0.190963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6558 % Double Excitation Contribution (+/-): 0.4881 % / 1.8561 % ||T1||/||T2|| : 6.4543 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 | | 0.958192 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030758 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030758 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.037338 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.037338 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034098 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.030622 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= 0.500649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380462 10.352911 2 0.420971 11.455201 3 0.501221 13.638908 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= 0.501221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380434 10.352142 2 0.420948 11.454565 3 0.501210 13.638629 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.769918335672955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1041 % Double Excitation Contribution (+/-): 74.3544 % / 22.5415 % ||T1||/||T2|| : 0.1790 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 | | -0.149126 | | 5 5 | 2 2 | 141 | | -0.064175 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.225294 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.278382 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.225294 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.278382 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.035237 Printed all double excitations greater than 0.196871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8823 % Double Excitation Contribution (+/-): 1.5721 % / 89.5456 % ||T1||/||T2|| : 0.3122 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 | | 0.070589 | | 5 5 | 1 2 | 140 | | 0.261132 | | 5 5 | 2 2 | 141 | | 0.091830 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.600291 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.254126 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.600291 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.254126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.059607 Printed all double excitations greater than 0.190911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6639 % Double Excitation Contribution (+/-): 0.4863 % / 1.8498 % ||T1||/||T2|| : 6.4658 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 | | 0.958069 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030683 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030683 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.037169 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.037169 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034122 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030568 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= 0.420948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384450 10.461421 2 0.424283 11.545337 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= 0.424283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384289 10.457028 2 0.424150 11.541709 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= 0.424150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384295 10.457195 2 0.424155 11.541847 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.846973649101429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2670 % Double Excitation Contribution (+/-): 74.2364 % / 22.4966 % ||T1||/||T2|| : 0.1838 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 | | -0.151120 | | 5 5 | 2 2 | 141 | | -0.064945 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.224846 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277982 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.224846 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277982 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.036150 Printed all double excitations greater than 0.196706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0542 % Double Excitation Contribution (+/-): 1.5503 % / 89.3954 % ||T1||/||T2|| : 0.3155 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 | | 0.071646 | | 5 5 | 1 2 | 140 | | 0.263967 | | 5 5 | 2 2 | 141 | | 0.093103 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.599377 | | 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.254727 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.599377 | | 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.254727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.060180 Printed all double excitations greater than 0.190731 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386191 10.508786 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386107 10.506508 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.885021664814175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3496 % Double Excitation Contribution (+/-): 74.1767 % / 22.4737 % ||T1||/||T2|| : 0.1862 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 | | -0.152063 | | 5 5 | 2 2 | 141 | | -0.065305 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.224669 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277808 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.224669 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277808 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.772941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.036604 Printed all double excitations greater than 0.196622 ******************************************************************************* -------------------------- 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= 0.505687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848672428 7.7516319922 2 0.3847574385 10.4697824875 3 0.4588615084 12.4862568051 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.986261506094564 @@ 2 2 -108.886371310346362 @@ 2 3 -108.812267240444825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5893 % Double Excitation Contribution : 90.4107 % ||T1||/||T2|| : 0.3257 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 | | -0.071852 | | 6 5 | 1 2 | 97 | | 0.292039 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.690529 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213671 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.061933 Printed all double excitations greater than 0.190169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1383 % Double Excitation Contribution : 97.8617 % ||T1||/||T2|| : 0.1478 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 | | 0.037929 | | 2 1 | 1 3 | 31 | | -0.046427 | | 6 5 | 1 2 | 97 | | 0.126929 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.413173 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.821335 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.245665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.029246 Printed all double excitations greater than 0.197850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0361 % Double Excitation Contribution : 52.9639 % ||T1||/||T2|| : 0.9424 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 | | 0.666501 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.441595 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.222066 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.207173 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.150567 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.293675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.137166 Printed all double excitations greater than 0.145553 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= 0.458862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287265 7.816879 2 0.387110 10.533795 3 0.460036 12.518211 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= 0.460036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287208 7.815315 2 0.387052 10.532227 3 0.460011 12.517540 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.811117597135464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8198 % Double Excitation Contribution : 90.1802 % ||T1||/||T2|| : 0.3300 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 | | -0.072818 | | 6 5 | 1 2 | 97 | | 0.295589 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.690001 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213098 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.564261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.062673 Printed all double excitations greater than 0.189927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2361 % Double Excitation Contribution : 97.7639 % ||T1||/||T2|| : 0.1512 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 | | 0.039050 | | 2 1 | 1 3 | 31 | | -0.047025 | | 6 5 | 1 2 | 97 | | 0.130069 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.410688 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.821211 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.247518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.029907 Printed all double excitations greater than 0.197751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7545 % Double Excitation Contribution : 52.2455 % ||T1||/||T2|| : 0.9561 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 | | 0.672066 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.438080 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.222195 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.199547 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.149768 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.290327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.138209 Printed all double excitations greater than 0.144562 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= 0.387052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290728 7.911102 2 0.390525 10.626730 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= 0.390525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290568 7.906771 2 0.390366 10.622391 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= 0.390366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290576 7.906982 2 0.390373 10.622589 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.880755772821601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1567 % Double Excitation Contribution : 89.8433 % ||T1||/||T2|| : 0.3362 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 | | -0.074143 | | 6 5 | 1 2 | 97 | | 0.300715 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.689240 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212302 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.562674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.063739 Printed all double excitations greater than 0.189571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3844 % Double Excitation Contribution : 97.6156 % ||T1||/||T2|| : 0.1563 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 | | 0.040764 | | 2 1 | 1 3 | 31 | | -0.047780 | | 6 5 | 1 2 | 97 | | 0.134724 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.407072 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820976 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.250252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.030883 Printed all double excitations greater than 0.197601 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295018 8.027837 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294831 8.022770 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294840 8.022993 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.976289183487680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5968 % Double Excitation Contribution : 89.4032 % ||T1||/||T2|| : 0.3443 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 | | -0.075799 | | 6 5 | 1 2 | 97 | | 0.307289 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.688278 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211327 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.560513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.065106 Printed all double excitations greater than 0.189107 ******************************************************************************* -------------------------- 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= 0.429593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2598107873 7.0698111543 2 0.2959513268 8.0532452617 3 0.3609321967 9.8214646788 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.011317961605158 @@ 2 2 -108.975177422049171 @@ 2 3 -108.910196552153892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8933 % Double Excitation Contribution (+/-): 7.2737 % / 89.8330 % ||T1||/||T2|| : 0.1726 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 | | -0.112449 | | 2 1 | 2 3 | 32 | | -0.048693 | | 2 1 | 3 3 | 33 | | 0.040049 | | 6 5 | 1 2 | 97 | | -0.103820 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.618926 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257428 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.034019 Printed all double excitations greater than 0.197085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9782 % Double Excitation Contribution (+/-): 27.9154 % / 47.1064 % ||T1||/||T2|| : 0.5770 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 | | 0.491032 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.184918 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.515073 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.540909 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.336280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.099956 Printed all double excitations greater than 0.173230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9991 % Double Excitation Contribution (+/-): 1.6328 % / 86.3682 % ||T1||/||T2|| : 0.3693 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 | | 0.093165 | | 2 1 | 1 3 | 31 | | 0.078801 | | 6 5 | 1 2 | 97 | | -0.315757 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.421286 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.762490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.069279 Printed all double excitations greater than 0.187618 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= 0.360932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263149 7.160643 2 0.299653 8.153983 3 0.364169 9.909530 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= 0.364169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262996 7.156478 2 0.299486 8.149436 3 0.364023 9.905583 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= 0.364023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263003 7.156664 2 0.299492 8.149602 3 0.364029 9.905731 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.907099820453809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8612 % Double Excitation Contribution (+/-): 7.2650 % / 89.8737 % ||T1||/||T2|| : 0.1716 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 | | -0.114082 | | 2 1 | 2 3 | 32 | | -0.048833 | | 2 1 | 3 3 | 33 | | 0.040276 | | 6 5 | 1 2 | 97 | | -0.100120 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619011 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257295 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.033830 Printed all double excitations greater than 0.197118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1976 % Double Excitation Contribution (+/-): 27.3772 % / 46.4252 % ||T1||/||T2|| : 0.5958 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 | | 0.502836 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.186485 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.510018 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.537139 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.331750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.102367 Printed all double excitations greater than 0.171817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6976 % Double Excitation Contribution (+/-): 1.8738 % / 83.4286 % ||T1||/||T2|| : 0.4151 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 | | 0.097189 | | 2 1 | 1 3 | 31 | | 0.078603 | | 6 5 | 1 2 | 97 | | -0.354061 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.415642 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.748622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.076675 Printed all double excitations greater than 0.184719 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= 0.299492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265962 7.237186 2 0.302745 8.238117 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= 0.302745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265817 7.233238 2 0.302588 8.233841 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= 0.302588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265824 7.233428 2 0.302594 8.234001 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.968534782581699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8370 % Double Excitation Contribution (+/-): 7.2580 % / 89.9050 % ||T1||/||T2|| : 0.1709 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 | | -0.115517 | | 2 1 | 2 3 | 32 | | -0.048966 | | 2 1 | 3 3 | 33 | | 0.040486 | | 6 5 | 1 2 | 97 | | -0.096913 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619095 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257184 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.033687 Printed all double excitations greater than 0.197143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3500 % Double Excitation Contribution (+/-): 26.8675 % / 45.7825 % ||T1||/||T2|| : 0.6136 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 | | 0.513749 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.187683 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.505184 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.533486 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.327637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.104594 Printed all double excitations greater than 0.170470 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267440 7.277424 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267370 7.275518 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.003758365541842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8256 % Double Excitation Contribution (+/-): 7.2547 % / 89.9197 % ||T1||/||T2|| : 0.1705 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 | | -0.116313 | | 2 1 | 2 3 | 32 | | -0.049042 | | 2 1 | 3 3 | 33 | | 0.040602 | | 6 5 | 1 2 | 97 | | -0.095187 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619145 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257132 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.033619 Printed all double excitations greater than 0.197154 ******************************************************************************* -------------------------- 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= 0.505687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848672428 7.7516319922 2 0.3847574385 10.4697824875 3 0.4588615084 12.4862568051 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.986261506094564 @@ 3 2 -108.886371310346362 @@ 3 3 -108.812267240444825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5893 % Double Excitation Contribution : 90.4107 % ||T1||/||T2|| : 0.3257 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 | | -0.071852 | | 7 5 | 1 2 | 97 | | 0.292039 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213671 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.690529 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.061933 Printed all double excitations greater than 0.190169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1383 % Double Excitation Contribution : 97.8617 % ||T1||/||T2|| : 0.1478 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 | | 0.037929 | | 3 1 | 1 3 | 31 | | -0.046427 | | 7 5 | 1 2 | 97 | | 0.126929 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.413173 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.245665 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.821335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.029246 Printed all double excitations greater than 0.197850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0361 % Double Excitation Contribution : 52.9639 % ||T1||/||T2|| : 0.9424 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 | | 0.666501 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.207173 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.222066 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.441595 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.150567 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.293675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.137166 Printed all double excitations greater than 0.145553 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= 0.458862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287265 7.816879 2 0.387110 10.533795 3 0.460036 12.518211 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= 0.460036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287208 7.815315 2 0.387052 10.532227 3 0.460011 12.517540 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.811117597135464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8198 % Double Excitation Contribution : 90.1802 % ||T1||/||T2|| : 0.3300 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 | | -0.072818 | | 7 5 | 1 2 | 97 | | 0.295589 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213098 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.690001 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.564261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.062673 Printed all double excitations greater than 0.189927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2361 % Double Excitation Contribution : 97.7639 % ||T1||/||T2|| : 0.1512 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 | | 0.039050 | | 3 1 | 1 3 | 31 | | -0.047025 | | 7 5 | 1 2 | 97 | | 0.130069 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.410689 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.247518 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.821211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.029907 Printed all double excitations greater than 0.197751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7545 % Double Excitation Contribution : 52.2455 % ||T1||/||T2|| : 0.9561 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 | | 0.672066 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.199547 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.222195 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.438080 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.149768 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.290327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.138209 Printed all double excitations greater than 0.144562 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= 0.387052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290728 7.911102 2 0.390525 10.626730 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= 0.390525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290568 7.906771 2 0.390366 10.622391 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= 0.390366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290576 7.906982 2 0.390373 10.622589 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.880755772821601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1567 % Double Excitation Contribution : 89.8433 % ||T1||/||T2|| : 0.3362 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 | | -0.074143 | | 7 5 | 1 2 | 97 | | 0.300715 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212302 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.689240 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.562674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.063739 Printed all double excitations greater than 0.189571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3844 % Double Excitation Contribution : 97.6156 % ||T1||/||T2|| : 0.1563 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 | | 0.040764 | | 3 1 | 1 3 | 31 | | -0.047780 | | 7 5 | 1 2 | 97 | | 0.134724 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.407072 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.250252 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.030883 Printed all double excitations greater than 0.197601 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295018 8.027837 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294831 8.022770 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294840 8.022993 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.976289183487680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5968 % Double Excitation Contribution : 89.4032 % ||T1||/||T2|| : 0.3443 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 | | -0.075799 | | 7 5 | 1 2 | 97 | | 0.307289 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211327 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.688278 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.560513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.065106 Printed all double excitations greater than 0.189107 ******************************************************************************* -------------------------- 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= 0.429593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2598107873 7.0698111543 2 0.2959513268 8.0532452617 3 0.3609321967 9.8214646788 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.011317961605158 @@ 3 2 -108.975177422049171 @@ 3 3 -108.910196552153892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8933 % Double Excitation Contribution (+/-): 7.2737 % / 89.8330 % ||T1||/||T2|| : 0.1726 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 | | -0.112449 | | 3 1 | 2 3 | 32 | | -0.048693 | | 3 1 | 3 3 | 33 | | 0.040049 | | 7 5 | 1 2 | 97 | | -0.103820 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.618926 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257428 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.034019 Printed all double excitations greater than 0.197085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9782 % Double Excitation Contribution (+/-): 27.9154 % / 47.1064 % ||T1||/||T2|| : 0.5770 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 | | 0.491032 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.540909 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.184918 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.515073 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.336280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.099956 Printed all double excitations greater than 0.173230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9991 % Double Excitation Contribution (+/-): 1.6328 % / 86.3682 % ||T1||/||T2|| : 0.3693 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 | | 0.093165 | | 3 1 | 1 3 | 31 | | 0.078801 | | 7 5 | 1 2 | 97 | | -0.315757 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.421286 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.762490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.069279 Printed all double excitations greater than 0.187618 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= 0.360932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263149 7.160643 2 0.299653 8.153983 3 0.364169 9.909530 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= 0.364169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262996 7.156478 2 0.299486 8.149436 3 0.364023 9.905583 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= 0.364023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263003 7.156664 2 0.299492 8.149602 3 0.364029 9.905731 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.907099820453809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8612 % Double Excitation Contribution (+/-): 7.2650 % / 89.8737 % ||T1||/||T2|| : 0.1716 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 | | -0.114082 | | 3 1 | 2 3 | 32 | | -0.048833 | | 3 1 | 3 3 | 33 | | 0.040276 | | 7 5 | 1 2 | 97 | | -0.100120 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619011 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257295 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.033830 Printed all double excitations greater than 0.197118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1976 % Double Excitation Contribution (+/-): 27.3772 % / 46.4252 % ||T1||/||T2|| : 0.5958 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 | | 0.502836 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.537139 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.186485 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.510018 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.331750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.102367 Printed all double excitations greater than 0.171817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6976 % Double Excitation Contribution (+/-): 1.8738 % / 83.4286 % ||T1||/||T2|| : 0.4151 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 | | 0.097189 | | 3 1 | 1 3 | 31 | | 0.078603 | | 7 5 | 1 2 | 97 | | -0.354061 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.415642 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.748622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.076675 Printed all double excitations greater than 0.184719 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= 0.299492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265962 7.237186 2 0.302745 8.238117 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= 0.302745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265817 7.233238 2 0.302588 8.233841 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= 0.302588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265824 7.233428 2 0.302594 8.234001 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.968534782581699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8370 % Double Excitation Contribution (+/-): 7.2580 % / 89.9050 % ||T1||/||T2|| : 0.1709 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 | | -0.115517 | | 3 1 | 2 3 | 32 | | -0.048966 | | 3 1 | 3 3 | 33 | | 0.040486 | | 7 5 | 1 2 | 97 | | -0.096913 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619095 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257184 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.033687 Printed all double excitations greater than 0.197143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3500 % Double Excitation Contribution (+/-): 26.8675 % / 45.7825 % ||T1||/||T2|| : 0.6136 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 | | 0.513749 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.533486 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.187683 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.505184 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.327637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.104594 Printed all double excitations greater than 0.170470 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267440 7.277424 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267370 7.275518 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.003758365541827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8256 % Double Excitation Contribution (+/-): 7.2547 % / 89.9197 % ||T1||/||T2|| : 0.1705 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 | | -0.116313 | | 3 1 | 2 3 | 32 | | -0.049042 | | 3 1 | 3 3 | 33 | | 0.040602 | | 7 5 | 1 2 | 97 | | -0.095187 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619145 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257132 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.033619 Printed all double excitations greater than 0.197154 ******************************************************************************* -------------------------- 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= 0.431971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2826099441 7.6902077716 2 0.3403267822 9.2607628270 3 0.3514509622 9.5634671637 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.988518804735520 @@ 4 2 -108.930801966689103 @@ 4 3 -108.919677786663115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 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 | | -0.011100 | | 2 3 | 11 1 | 50 | | 0.003558 | | 3 2 | 5 1 | 29 | | 0.011100 | | 3 2 | 11 1 | 35 | | -0.003558 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489684 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489684 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489684 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.003303 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5033 % Double Excitation Contribution : 99.4967 % ||T1||/||T2|| : 0.0711 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 | | 0.042956 | | 2 3 | 2 1 | 41 | | 0.018092 | | 2 3 | 3 1 | 42 | | -0.014218 | | 3 2 | 1 1 | 25 | | 0.042956 | | 3 2 | 2 1 | 26 | | 0.018092 | | 3 2 | 3 1 | 27 | | -0.014218 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.269589 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.643810 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.643810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.014189 Printed all double excitations greater than 0.199496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0634 % Double Excitation Contribution : 97.9366 % ||T1||/||T2|| : 0.1451 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 | | -0.091217 | | 2 3 | 2 1 | 41 | | -0.034062 | | 3 2 | 1 1 | 25 | | -0.091217 | | 3 2 | 2 1 | 26 | | -0.034062 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.660785 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.660785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.028729 Printed all double excitations greater than 0.197926 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= 0.351451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285229 7.761478 2 0.343847 9.356546 3 0.354160 9.637181 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= 0.354160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285143 7.759137 2 0.343733 9.353449 3 0.354071 9.634774 Converged root to diff. 0.000088 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.917057303251312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0165 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 | | -0.011116 | | 2 3 | 11 1 | 50 | | 0.003560 | | 3 2 | 5 1 | 29 | | 0.011116 | | 3 2 | 11 1 | 35 | | -0.003560 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489658 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489658 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489658 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.003308 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5487 % Double Excitation Contribution : 99.4513 % ||T1||/||T2|| : 0.0743 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 | | 0.045174 | | 2 3 | 2 1 | 41 | | 0.018634 | | 3 2 | 1 1 | 25 | | 0.045174 | | 3 2 | 2 1 | 26 | | 0.018634 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.262702 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.645439 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.645439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.014816 Printed all double excitations greater than 0.199450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1424 % Double Excitation Contribution : 97.8576 % ||T1||/||T2|| : 0.1480 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 | | -0.093157 | | 2 3 | 2 1 | 41 | | -0.034405 | | 3 2 | 1 1 | 25 | | -0.093157 | | 3 2 | 2 1 | 26 | | -0.034405 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.661178 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.661178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.029274 Printed all double excitations greater than 0.197846 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= 0.343733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285472 7.768089 2 0.344169 9.365324 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= 0.344169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285458 7.767715 2 0.344151 9.364830 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.926977575250618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 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 | | -0.011113 | | 2 3 | 11 1 | 50 | | 0.003559 | | 3 2 | 5 1 | 29 | | 0.011113 | | 3 2 | 11 1 | 35 | | -0.003559 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489655 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489655 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489655 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.003307 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5540 % Double Excitation Contribution : 99.4460 % ||T1||/||T2|| : 0.0746 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 | | 0.045429 | | 2 3 | 2 1 | 41 | | 0.018687 | | 3 2 | 1 1 | 25 | | 0.045429 | | 3 2 | 2 1 | 26 | | 0.018687 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.262035 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.645580 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.645580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.014887 Printed all double excitations greater than 0.199445 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287265 7.816867 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287210 7.815378 Converged root to diff. 0.000055 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.983918875603607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0166 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 | | -0.011126 | | 2 3 | 11 1 | 50 | | 0.003561 | | 3 2 | 5 1 | 29 | | 0.011126 | | 3 2 | 11 1 | 35 | | -0.003561 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489637 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489637 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489637 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.003311 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= 0.447603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2144702432 5.8360321896 2 0.2663647204 7.2481527481 3 0.3653714497 9.9422628984 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.056658505664004 @@ 4 2 -109.004764028427374 @@ 4 3 -108.905757299130826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2717 % Double Excitation Contribution (+/-): 0.0657 % / 99.6626 % ||T1||/||T2|| : 0.0522 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 | | -0.032093 | | 2 3 | 5 1 | 44 | | 0.010907 | | 3 2 | 1 1 | 25 | | -0.032093 | | 3 2 | 5 1 | 29 | | 0.010907 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482732 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487085 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482732 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.010425 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8282 % Double Excitation Contribution (+/-): 0.2027 % / 98.9691 % ||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 3 | 1 1 | 40 | | -0.059694 | | 3 2 | 1 1 | 25 | | 0.059694 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.463899 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.498479 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.463899 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.498479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.018201 Printed all double excitations greater than 0.199170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2238 % Double Excitation Contribution (+/-): 8.1364 % / 87.6398 % ||T1||/||T2|| : 0.2100 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 | | -0.127736 | | 2 3 | 2 1 | 41 | | -0.054262 | | 3 2 | 1 1 | 25 | | 0.127736 | | 3 2 | 2 1 | 26 | | 0.054262 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.475971 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.412854 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.328084 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.412854 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.328084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9062 Printed all single excitations greater than 0.041104 Printed all double excitations greater than 0.195731 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= 0.365371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217383 5.915291 2 0.269733 7.339821 3 0.368904 10.038383 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= 0.368904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217261 5.911972 2 0.269594 7.336024 3 0.368757 10.034393 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= 0.368757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217266 5.912110 2 0.269600 7.336181 3 0.368763 10.034543 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 -108.902366062596556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2710 % Double Excitation Contribution (+/-): 0.0656 % / 99.6634 % ||T1||/||T2|| : 0.0521 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 | | -0.032033 | | 2 3 | 5 1 | 44 | | 0.010917 | | 3 2 | 1 1 | 25 | | -0.032033 | | 3 2 | 5 1 | 29 | | 0.010917 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482845 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486929 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482845 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.010412 Printed all double excitations greater than 0.199729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8329 % Double Excitation Contribution (+/-): 0.1981 % / 98.9690 % ||T1||/||T2|| : 0.0916 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 | | -0.059833 | | 3 2 | 1 1 | 25 | | 0.059833 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.465486 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.497370 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.465486 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.497370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.018253 Printed all double excitations greater than 0.199165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5780 % Double Excitation Contribution (+/-): 8.2076 % / 87.2144 % ||T1||/||T2|| : 0.2190 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 | | -0.133650 | | 2 3 | 2 1 | 41 | | -0.055550 | | 3 2 | 1 1 | 25 | | 0.133650 | | 3 2 | 2 1 | 26 | | 0.055550 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.463851 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.412472 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.333743 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.412472 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.333743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.042792 Printed all double excitations greater than 0.195368 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= 0.269600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220556 6.001637 2 0.273370 7.438775 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= 0.273370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220435 5.998335 2 0.273232 7.435018 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= 0.273232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220439 5.998456 2 0.273237 7.435154 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.997891857308986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2710 % Double Excitation Contribution (+/-): 0.0655 % / 99.6635 % ||T1||/||T2|| : 0.0521 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 | | -0.032013 | | 2 3 | 5 1 | 44 | | 0.010938 | | 3 2 | 1 1 | 25 | | -0.032013 | | 3 2 | 5 1 | 29 | | 0.010938 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483081 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486651 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483081 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.010412 Printed all double excitations greater than 0.199729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8391 % Double Excitation Contribution (+/-): 0.1932 % / 98.9677 % ||T1||/||T2|| : 0.0920 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 | | -0.060021 | | 3 2 | 1 1 | 25 | | 0.060021 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467223 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.496123 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467223 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.496123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.018320 Printed all double excitations greater than 0.199159 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222102 6.043700 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222050 6.042295 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.049078494044750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2710 % Double Excitation Contribution (+/-): 0.0655 % / 99.6635 % ||T1||/||T2|| : 0.0521 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 | | -0.032001 | | 2 3 | 5 1 | 44 | | 0.010947 | | 3 2 | 1 1 | 25 | | -0.032001 | | 3 2 | 5 1 | 29 | | 0.010947 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483125 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486586 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483125 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.010411 Printed all double excitations greater than 0.199729 ******************************************************************************* -------------------------- 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= 0.540637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1477096453 4.0193839098 2 0.1866667761 5.0794613645 3 0.4506079801 12.2616668733 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.123419103576467 @@ 5 2 -109.084461972747363 @@ 5 3 -108.820520768821439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1050 % Double Excitation Contribution : 3.8950 % ||T1||/||T2|| : 4.9673 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 | | 0.689967 | | 7 3 | 1 1 | 101 | | -0.689967 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.043092 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.069439 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.043092 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.069439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.039472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5600 % Double Excitation Contribution : 3.4400 % ||T1||/||T2|| : 5.2981 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 | | 0.308336 | | 5 1 | 2 3 | 58 | | 0.208511 | | 6 2 | 1 1 | 85 | | -0.637530 | | 7 3 | 1 1 | 101 | | -0.637530 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060383 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4487 % Double Excitation Contribution : 7.5513 % ||T1||/||T2|| : 3.4990 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 | | 0.886507 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073892 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076642 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073523 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073523 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068906 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.054959 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= 0.450608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153211 4.169095 2 0.203234 5.530278 3 0.456809 12.430410 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= 0.456809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152860 4.159524 2 0.202217 5.502606 3 0.456406 12.419436 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= 0.456406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152882 4.160121 2 0.202277 5.504243 3 0.456429 12.420077 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.814699299878058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0459 % Double Excitation Contribution : 3.9541 % ||T1||/||T2|| : 4.9285 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 | | 0.689601 | | 7 3 | 1 1 | 101 | | -0.689601 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042973 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.069136 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042973 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.069136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196006 Printed all double excitations greater than 0.039770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4800 % Double Excitation Contribution : 3.5200 % ||T1||/||T2|| : 5.2354 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 | | 0.337317 | | 5 1 | 2 3 | 58 | | 0.218784 | | 6 2 | 1 1 | 85 | | -0.628104 | | 7 3 | 1 1 | 101 | | -0.628104 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060205 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4927 % Double Excitation Contribution : 7.5073 % ||T1||/||T2|| : 3.5100 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 | | 0.878780 | | 6 2 | 1 1 | 85 | | 0.201569 | | 7 3 | 1 1 | 101 | | 0.201569 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073276 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076339 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073807 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073807 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.069262 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.069262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 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= 0.202277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164776 4.483772 2 0.233686 6.358915 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= 0.233686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163536 4.450054 2 0.230693 6.277472 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= 0.230693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163655 4.453285 2 0.230987 6.285487 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= 0.230987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163644 4.452977 2 0.230962 6.284800 Converged root to diff. 0.000025 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.040166604413358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9200 % Double Excitation Contribution : 4.0800 % ||T1||/||T2|| : 4.8487 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 | | 0.688814 | | 7 3 | 1 1 | 101 | | -0.688814 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042607 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.068370 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042607 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.068370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2736 % Double Excitation Contribution : 3.7264 % ||T1||/||T2|| : 5.0829 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 | | 0.396829 | | 5 1 | 2 3 | 58 | | 0.238507 | | 6 2 | 1 1 | 85 | | -0.605969 | | 7 3 | 1 1 | 101 | | -0.605969 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059286 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038608 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166229 4.523315 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166138 4.520846 Converged root to diff. 0.000091 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.104990699469880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8901 % Double Excitation Contribution : 4.1099 % ||T1||/||T2|| : 4.8303 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 | | 0.688622 | | 7 3 | 1 1 | 101 | | -0.688622 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042492 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.068158 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042492 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.068158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195847 Printed all double excitations greater than 0.040546 ******************************************************************************* -------------------------- 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= 0.316667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0511423870 1.3916551432 2 0.1009603806 2.7472717057 3 0.3084429434 8.3931594408 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.219986361833833 @@ 5 2 -109.170168368304843 @@ 5 3 -108.962685805434148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3359 % Double Excitation Contribution (+/-): 0.1585 % / 0.5057 % ||T1||/||T2|| : 12.2301 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 | | 0.693242 | | 7 3 | 1 1 | 101 | | 0.693242 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004292 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003389 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005064 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005950 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004934 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004584 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005814 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003305 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005064 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005814 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005950 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004934 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004584 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003305 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004292 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003389 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004434 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008849 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004075 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004329 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003748 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004660 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010742 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003361 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004075 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004329 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003748 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004660 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003361 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004037 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003910 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008849 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006084 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003671 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010742 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004434 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006949 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005166 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011381 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005541 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004096 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006721 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011381 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006721 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004450 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003904 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004262 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003433 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003572 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007297 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004128 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003736 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004450 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003658 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014825 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003917 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004537 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004895 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003538 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005983 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004082 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011498 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006675 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006961 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003580 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003685 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003680 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011498 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006675 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003375 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011381 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006721 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011381 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005541 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004096 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006721 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003904 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004262 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003433 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003572 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007297 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004450 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004128 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003736 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004450 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003658 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011498 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006675 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003538 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005983 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004537 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004895 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004082 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006961 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003580 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003685 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003680 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006675 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014825 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003917 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011498 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003375 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006084 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003671 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006949 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005166 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004037 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3233 % Double Excitation Contribution (+/-): 0.1078 % / 0.5690 % ||T1||/||T2|| : 12.1147 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 | | -0.697902 | | 7 3 | 1 1 | 101 | | 0.697902 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003837 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004650 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006013 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004538 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004591 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005330 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004650 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005330 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006013 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004538 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004591 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003837 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003880 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008566 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009561 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006280 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003432 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004504 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003794 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009792 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006638 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003736 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004073 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003293 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004261 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005002 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004832 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009413 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003538 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004504 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003794 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003736 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004261 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003538 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004073 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005002 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004832 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005497 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008566 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003910 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009561 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003546 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006280 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003432 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009413 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003880 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009792 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006638 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003293 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003675 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011344 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005484 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004086 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006687 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003404 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003521 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006694 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004169 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003458 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003714 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003529 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004823 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014434 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003737 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004401 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005400 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004199 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003981 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003451 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011289 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006568 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003780 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003332 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003675 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011344 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005484 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004086 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006687 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003404 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003521 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006694 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004169 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003458 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003714 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003529 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005400 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004199 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004401 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003451 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006568 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004823 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014434 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003737 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003981 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011289 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003780 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003332 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005562 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005740 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003680 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008097 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005706 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005257 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006282 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003873 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005562 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005740 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003680 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005497 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008097 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003910 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003546 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005706 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005257 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006282 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7152 % Double Excitation Contribution (+/-): 0.2004 % / 1.0843 % ||T1||/||T2|| : 8.7655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.899860 | | 5 1 | 2 3 | 58 | | 0.384045 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.032395 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.032395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022670 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= 0.308443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051213 1.393572 2 0.101214 2.754165 3 0.308566 8.396502 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= 0.308566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051212 1.393544 2 0.101210 2.754065 3 0.308564 8.396458 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.962564585792492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3358 % Double Excitation Contribution (+/-): 0.1585 % / 0.5057 % ||T1||/||T2|| : 12.2298 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 | | 0.693236 | | 7 3 | 1 1 | 101 | | 0.693236 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004292 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003389 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005064 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005949 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004934 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004583 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005815 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003305 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005064 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005815 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005949 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004934 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004583 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003305 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004292 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003389 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004434 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008849 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004079 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004331 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003747 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004660 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010742 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003362 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004079 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004331 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003747 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004660 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003362 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004037 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003910 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008849 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006084 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003672 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010742 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004434 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006949 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005166 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003705 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011381 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005541 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004096 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006721 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011381 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006721 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004451 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003905 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004262 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003433 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003572 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007298 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004127 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003736 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004451 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003658 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014828 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003917 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004538 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004894 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003538 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005982 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004082 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011498 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006675 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006961 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003580 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003685 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003680 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011498 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006675 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003375 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003705 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011381 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006721 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011381 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005541 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004096 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006721 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003905 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004262 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003433 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003572 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007298 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004451 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004127 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003736 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004451 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003658 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011498 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006675 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003538 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005982 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004538 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004894 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004082 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006961 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003580 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003685 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003680 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006675 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014828 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003917 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011498 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003375 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006084 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003672 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006949 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005166 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004037 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.1077 % / 0.5692 % ||T1||/||T2|| : 12.1126 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 | | -0.697892 | | 7 3 | 1 1 | 101 | | 0.697892 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003839 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004656 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006017 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004542 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004594 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005336 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004656 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005336 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006017 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004542 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004594 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003839 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003875 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008605 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009591 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006303 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003441 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004495 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003789 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009791 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006638 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003735 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004072 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003292 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004261 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005000 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004830 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009407 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003537 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004495 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003789 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003735 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004261 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003537 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004072 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005000 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004830 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005490 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008605 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003909 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009591 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003541 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006303 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003441 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009407 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003875 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009791 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006638 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003292 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003675 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011343 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005484 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006687 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003405 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003520 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006695 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004169 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003457 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003714 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003529 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004809 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014428 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003736 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004404 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005405 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004199 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003973 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003451 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011289 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006568 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003781 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003332 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003675 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011343 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005484 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004087 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006687 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003405 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003520 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006695 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004169 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003457 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003714 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003529 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005405 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004199 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004404 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003451 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006568 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004809 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014428 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003736 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003973 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011289 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003781 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003332 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005562 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005740 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003681 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008093 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005706 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005258 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006283 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003873 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005562 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005740 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003681 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005490 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008093 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003909 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003541 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005706 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005258 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006283 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7156 % Double Excitation Contribution (+/-): 0.2003 % / 1.0840 % ||T1||/||T2|| : 8.7670 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 | | 0.899836 | | 5 1 | 2 3 | 58 | | 0.384090 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.032392 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.032392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022666 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= 0.101210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053000 1.442208 2 0.106772 2.905404 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= 0.106772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052963 1.441186 2 0.106646 2.901990 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= 0.106646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052963 1.441209 2 0.106649 2.902067 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.164479729778193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3412 % Double Excitation Contribution (+/-): 0.1575 % / 0.5013 % ||T1||/||T2|| : 12.2799 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 | | 0.692908 | | 7 3 | 1 1 | 101 | | 0.692908 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004337 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003422 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005128 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005986 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004966 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004605 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005850 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003338 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005128 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005850 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005986 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004966 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004605 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003338 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004337 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003422 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004374 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008714 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003267 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004064 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003807 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004189 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003729 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004663 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010627 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003326 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003807 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004189 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003729 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004663 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003326 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003990 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003876 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008714 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006147 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003267 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003725 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004064 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010627 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004374 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006842 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005104 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011331 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005522 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004089 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006711 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011331 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006711 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004443 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003915 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004233 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003390 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003560 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007294 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004091 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003682 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004443 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003657 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014648 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003882 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004528 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004886 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003553 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005981 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004077 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011454 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006665 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006930 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003568 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003680 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003674 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011454 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006665 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003941 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003374 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011331 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006711 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011331 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005522 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004089 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006711 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003915 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004233 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003390 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003560 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007294 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004443 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004091 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003682 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004443 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003657 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011454 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006665 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003553 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005981 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004528 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004886 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004077 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006930 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003568 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003680 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003674 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006665 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014648 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003882 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011454 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003941 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003374 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006147 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003725 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006842 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005104 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003990 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.1058 % / 0.5748 % ||T1||/||T2|| : 12.0805 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 | | -0.697637 | | 7 3 | 1 1 | 101 | | 0.697637 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003888 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003314 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004780 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006086 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004592 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004644 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005410 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004780 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005410 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006086 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004592 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004644 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003888 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | 0.003314 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003804 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009502 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010203 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006798 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003594 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004169 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003607 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009795 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006624 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003711 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004085 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004263 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004976 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004804 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009280 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003505 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004169 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003607 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003711 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004263 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003505 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004085 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004976 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004804 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005204 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009502 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003800 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010203 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003418 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006798 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003594 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009280 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003804 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009795 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006624 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003680 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011304 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005481 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004089 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006685 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003399 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003476 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006700 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004170 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003436 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003700 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003540 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004412 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014363 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003727 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004426 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005461 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004222 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003712 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003449 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011247 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006562 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003785 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003335 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003680 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011304 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005481 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004089 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006685 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003399 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003476 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006700 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004170 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003436 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003700 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003540 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005461 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004222 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004426 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003449 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006562 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004412 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014363 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003727 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003712 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011247 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003785 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003335 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005551 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005729 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003680 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008029 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005698 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005242 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006268 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003870 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005551 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005729 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003680 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005204 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008029 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003800 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003418 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005698 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005242 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006268 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053356 1.451881 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053353 1.451812 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.217775621487633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3422 % Double Excitation Contribution (+/-): 0.1573 % / 0.5005 % ||T1||/||T2|| : 12.2894 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 | | 0.692842 | | 7 3 | 1 1 | 101 | | 0.692842 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004349 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003430 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005145 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005997 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004973 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004611 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005859 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003347 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005145 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005859 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005997 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004973 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004611 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003347 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004349 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003430 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004361 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008688 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003258 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004050 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003761 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004162 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003721 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004663 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010606 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003317 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003761 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004162 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003721 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004663 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003317 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003979 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003870 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008688 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006157 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003258 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003738 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004050 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010606 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004361 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006817 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005089 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011319 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005518 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004088 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006709 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011319 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006709 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004441 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003916 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004228 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003381 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003558 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007293 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004084 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003671 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004441 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003657 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014614 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003875 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004527 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004881 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003557 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005980 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004077 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011443 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006663 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006925 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003566 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003679 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003674 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011443 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006663 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003373 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011319 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006709 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011319 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005518 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004088 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006709 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003916 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004228 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003381 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003558 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007293 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004441 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004084 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003671 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004441 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003657 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011443 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006663 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003557 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005980 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004527 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004881 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004077 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006925 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003566 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003679 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003674 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006663 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014614 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003875 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011443 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003373 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006157 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003738 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006817 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005089 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003979 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003244 ******************************************************************************* -------------------------- 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= 0.593676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661186031 4.5203171328 2 0.3327717727 9.0551805625 3 0.5236933147 14.2504199953 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.105010145795930 @@ 6 2 -108.938356976126656 @@ 6 3 -108.747435434145160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5935 % Double Excitation Contribution : 5.4065 % ||T1||/||T2|| : 4.1828 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 | | 0.965451 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064422 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049943 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063332 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111640 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.051201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6202 % Double Excitation Contribution : 4.3798 % ||T1||/||T2|| : 4.6725 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 | | 0.920113 | | 5 2 | 2 1 | 50 | | 0.302438 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048388 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.075223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9859 % Double Excitation Contribution : 65.0141 % ||T1||/||T2|| : 0.7336 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 | | -0.558206 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.238969 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597512 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.394112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.118298 Printed all double excitations greater than 0.161263 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= 0.523693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168942 4.597139 2 0.335893 9.140114 3 0.527607 14.356921 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= 0.527607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168795 4.593149 2 0.335730 9.135675 3 0.527399 14.351249 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= 0.527399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168803 4.593352 2 0.335738 9.135902 3 0.527411 14.351590 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.743717512739536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5334 % Double Excitation Contribution : 5.4666 % ||T1||/||T2|| : 4.1585 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 | | 0.965015 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064367 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049882 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064404 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.113174 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.051546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6326 % Double Excitation Contribution : 4.3674 % ||T1||/||T2|| : 4.6794 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 | | 0.919443 | | 5 2 | 2 1 | 50 | | 0.304276 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048109 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.074481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7768 % Double Excitation Contribution : 64.2232 % ||T1||/||T2|| : 0.7464 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 | | -0.564096 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.234892 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.592970 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.393522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.119627 Printed all double excitations greater than 0.160279 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= 0.335738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174965 4.761044 2 0.342726 9.326062 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= 0.342726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174772 4.755792 2 0.342507 9.320094 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= 0.342507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174778 4.755949 2 0.342514 9.320276 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.928614908059146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4200 % Double Excitation Contribution : 5.5800 % ||T1||/||T2|| : 4.1135 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 | | 0.964137 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064128 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049699 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.066398 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.116148 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.052264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194340 Printed all double excitations greater than 0.047244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6611 % Double Excitation Contribution : 4.3389 % ||T1||/||T2|| : 4.6954 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 | | 0.917947 | | 5 2 | 2 1 | 50 | | 0.308347 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.047431 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.072749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041660 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178910 4.868386 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178819 4.865914 Converged root to diff. 0.000091 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.092309699497704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3629 % Double Excitation Contribution : 5.6371 % ||T1||/||T2|| : 4.0914 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 | | 0.963632 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063860 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049526 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.067435 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117761 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.052644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047485 ******************************************************************************* -------------------------- 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= 0.600284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1274671089 3.4685564749 2 0.2939964741 8.0000510119 3 0.5212070714 14.1827658719 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.143661639956434 @@ 6 2 -108.977132274819922 @@ 6 3 -108.749921677509391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7451 % Double Excitation Contribution (+/-): 0.2174 % / 1.0375 % ||T1||/||T2|| : 8.8706 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 | | 0.982904 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023351 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023322 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040209 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9746 % Double Excitation Contribution (+/-): 0.1378 % / 0.8876 % ||T1||/||T2|| : 9.8248 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 | | 0.920926 | | 5 2 | 2 1 | 50 | | 0.338263 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023405 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.027520 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6153 % Double Excitation Contribution (+/-): 10.9982 % / 70.3864 % ||T1||/||T2|| : 0.4783 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 | | 0.143845 | | 5 2 | 2 1 | 50 | | -0.093556 | | 6 1 | 1 2 | 17 | | 0.375310 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.568647 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.302540 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.549266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.086291 Printed all double excitations greater than 0.180427 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= 0.521207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130360 3.547277 2 0.297011 8.082089 3 0.526301 14.321392 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= 0.526301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130188 3.542602 2 0.296829 8.077128 3 0.525991 14.312953 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= 0.525991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130198 3.542879 2 0.296840 8.077414 3 0.526010 14.313454 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.745118990733886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7384 % Double Excitation Contribution (+/-): 0.2155 % / 1.0461 % ||T1||/||T2|| : 8.8468 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 | | 0.982686 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023123 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023335 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040683 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9795 % Double Excitation Contribution (+/-): 0.1368 % / 0.8837 % ||T1||/||T2|| : 9.8484 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 | | 0.920076 | | 5 2 | 2 1 | 50 | | 0.340331 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023221 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.027268 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8157 % Double Excitation Contribution (+/-): 10.4139 % / 68.7704 % ||T1||/||T2|| : 0.5127 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 | | 0.145446 | | 5 2 | 2 1 | 50 | | -0.099329 | | 6 1 | 1 2 | 17 | | 0.401467 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.555004 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.294394 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.550052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.091248 Printed all double excitations greater than 0.177971 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= 0.296840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136635 3.718024 2 0.303745 8.265320 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= 0.303745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136473 3.713628 2 0.303570 8.260559 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= 0.303570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136477 3.713735 2 0.303574 8.260674 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.967554566704777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7280 % Double Excitation Contribution (+/-): 0.2104 % / 1.0616 % ||T1||/||T2|| : 8.8100 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 | | 0.982191 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.022557 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023333 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041550 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9913 % Double Excitation Contribution (+/-): 0.1347 % / 0.8740 % ||T1||/||T2|| : 9.9066 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 | | 0.918054 | | 5 2 | 2 1 | 50 | | 0.345106 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022758 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.026656 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.020814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020087 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139981 3.809069 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139919 3.807378 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.131210191535644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.2073 % / 1.0667 % ||T1||/||T2|| : 8.8031 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 | | 0.981927 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023312 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041875 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024056 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.022708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 ******************************************************************************* -------------------------- 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= 0.593676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661186031 4.5203171328 2 0.3327717727 9.0551805625 3 0.5236933147 14.2504199953 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.105010145795916 @@ 7 2 -108.938356976126641 @@ 7 3 -108.747435434145160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5935 % Double Excitation Contribution : 5.4065 % ||T1||/||T2|| : 4.1828 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 | | 0.965451 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064422 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049943 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111640 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063332 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.051201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6202 % Double Excitation Contribution : 4.3798 % ||T1||/||T2|| : 4.6725 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 | | 0.920113 | | 5 3 | 2 1 | 58 | | 0.302438 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048388 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.075223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9859 % Double Excitation Contribution : 65.0141 % ||T1||/||T2|| : 0.7336 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 | | -0.558206 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597512 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.238969 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.394112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.118298 Printed all double excitations greater than 0.161263 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= 0.523693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168942 4.597139 2 0.335893 9.140114 3 0.527607 14.356921 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= 0.527607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168795 4.593149 2 0.335730 9.135675 3 0.527399 14.351249 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= 0.527399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168803 4.593352 2 0.335738 9.135902 3 0.527411 14.351590 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.743717512739522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5334 % Double Excitation Contribution : 5.4666 % ||T1||/||T2|| : 4.1585 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 | | 0.965015 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064367 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049882 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.113174 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064404 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.051546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6326 % Double Excitation Contribution : 4.3674 % ||T1||/||T2|| : 4.6794 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 | | 0.919443 | | 5 3 | 2 1 | 58 | | 0.304276 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048109 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.074481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7768 % Double Excitation Contribution : 64.2232 % ||T1||/||T2|| : 0.7464 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 | | -0.564096 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.592970 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.234892 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.393522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.119627 Printed all double excitations greater than 0.160279 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= 0.335738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174965 4.761044 2 0.342726 9.326062 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= 0.342726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174772 4.755792 2 0.342507 9.320094 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= 0.342507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174778 4.755949 2 0.342514 9.320276 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.928614908059146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4200 % Double Excitation Contribution : 5.5800 % ||T1||/||T2|| : 4.1135 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 | | 0.964137 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064128 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049699 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.116148 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.066398 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.052264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194340 Printed all double excitations greater than 0.047244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6611 % Double Excitation Contribution : 4.3389 % ||T1||/||T2|| : 4.6954 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 | | 0.917947 | | 5 3 | 2 1 | 58 | | 0.308347 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.047431 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.072749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041660 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178910 4.868386 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178819 4.865914 Converged root to diff. 0.000091 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.092309699497704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3629 % Double Excitation Contribution : 5.6371 % ||T1||/||T2|| : 4.0914 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 | | 0.963632 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063860 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049526 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117761 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.067435 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.052644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047485 ******************************************************************************* -------------------------- 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= 0.600284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1274671089 3.4685564749 2 0.2939964741 8.0000510119 3 0.5212070714 14.1827658719 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.143661639956420 @@ 7 2 -108.977132274819922 @@ 7 3 -108.749921677509377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7451 % Double Excitation Contribution (+/-): 0.2174 % / 1.0375 % ||T1||/||T2|| : 8.8706 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 | | 0.982904 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023351 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023322 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023286 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9746 % Double Excitation Contribution (+/-): 0.1378 % / 0.8876 % ||T1||/||T2|| : 9.8248 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 | | 0.920926 | | 5 3 | 2 1 | 58 | | 0.338263 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023405 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.027520 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6153 % Double Excitation Contribution (+/-): 10.9982 % / 70.3864 % ||T1||/||T2|| : 0.4783 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 | | 0.143845 | | 5 3 | 2 1 | 58 | | -0.093556 | | 7 1 | 1 2 | 17 | | 0.375310 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.568647 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.302540 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.549266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.086291 Printed all double excitations greater than 0.180427 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= 0.521207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130360 3.547277 2 0.297011 8.082089 3 0.526301 14.321392 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= 0.526301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130188 3.542602 2 0.296829 8.077128 3 0.525991 14.312953 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= 0.525991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130198 3.542879 2 0.296840 8.077414 3 0.526010 14.313454 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.745118990733886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7384 % Double Excitation Contribution (+/-): 0.2155 % / 1.0461 % ||T1||/||T2|| : 8.8468 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 | | 0.982686 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023123 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023335 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023500 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9795 % Double Excitation Contribution (+/-): 0.1368 % / 0.8837 % ||T1||/||T2|| : 9.8484 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 | | 0.920076 | | 5 3 | 2 1 | 58 | | 0.340331 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023221 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.027268 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8157 % Double Excitation Contribution (+/-): 10.4139 % / 68.7704 % ||T1||/||T2|| : 0.5127 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 | | 0.145446 | | 5 3 | 2 1 | 58 | | -0.099329 | | 7 1 | 1 2 | 17 | | 0.401467 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.555004 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.294394 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.550052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.091248 Printed all double excitations greater than 0.177971 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= 0.296840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136635 3.718024 2 0.303745 8.265320 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= 0.303745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136473 3.713628 2 0.303570 8.260559 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= 0.303570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136477 3.713735 2 0.303574 8.260674 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.967554566704763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7280 % Double Excitation Contribution (+/-): 0.2104 % / 1.0616 % ||T1||/||T2|| : 8.8100 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 | | 0.982191 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.022557 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023333 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023905 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9913 % Double Excitation Contribution (+/-): 0.1347 % / 0.8740 % ||T1||/||T2|| : 9.9066 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 | | 0.918054 | | 5 3 | 2 1 | 58 | | 0.345106 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022758 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.026656 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.020814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020087 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139981 3.809069 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139919 3.807378 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.131210191535644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.2073 % / 1.0667 % ||T1||/||T2|| : 8.8031 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 | | 0.981927 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023312 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024056 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.022708 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 ******************************************************************************* -------------------------- 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= 0.697900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1129249254 3.0728435318 2 0.1354099154 3.6846912345 3 0.6529809319 17.7685150184 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.158203823481244 @@ 8 2 -109.135718833449062 @@ 8 3 -108.618147817024095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6119 % Double Excitation Contribution : 2.3881 % ||T1||/||T2|| : 6.3932 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 | | 0.694792 | | 7 2 | 1 1 | 25 | | -0.694792 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008431 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008431 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006529 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009229 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007469 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007425 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006529 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009229 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007469 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007425 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010682 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007096 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009451 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007057 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011197 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007077 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006276 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018222 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008182 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008772 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010957 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014280 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.013973 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009719 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010957 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012203 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007700 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011197 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007077 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006276 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014280 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.013973 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009719 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010957 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018222 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.008182 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008772 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010957 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012203 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007700 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009451 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007057 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010682 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007096 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007233 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021751 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012988 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021751 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012988 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006295 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007569 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006297 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013038 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007639 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007639 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007932 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007932 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022359 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022359 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013108 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013108 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007267 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006856 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007233 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021751 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012988 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021751 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012988 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007639 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006295 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007569 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006297 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013038 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007639 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022359 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007932 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007932 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013108 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013108 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022359 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007267 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006856 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011197 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007077 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010957 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013362 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008698 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014593 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008201 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006276 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008738 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014767 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009437 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012203 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007700 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007109 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | 0.006342 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009916 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010957 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007351 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006184 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006834 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006410 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011197 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007077 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009916 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010957 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006276 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014767 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009437 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012203 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010957 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007700 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007109 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014593 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008738 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007351 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | -0.006342 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006184 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013362 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008698 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008201 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006834 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.006181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2384 % Double Excitation Contribution : 3.7616 % ||T1||/||T2|| : 5.0581 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 | | 0.690785 | | 7 2 | 1 1 | 25 | | 0.690785 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.043231 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.070020 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.043231 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.070020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9366 % Double Excitation Contribution : 23.0634 % ||T1||/||T2|| : 1.8264 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 | | 0.614020 | | 7 2 | 2 1 | 26 | | 0.614022 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.141557 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.122725 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.122725 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.141556 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.186129 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107966 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107966 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.186129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.175427 Printed all double excitations greater than 0.096049 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= 0.652981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117161 3.188120 2 0.139357 3.792093 3 0.654916 17.821161 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= 0.654916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116991 3.183481 2 0.139197 3.787746 3 0.654840 17.819113 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.616288383834359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5802 % Double Excitation Contribution : 2.4198 % ||T1||/||T2|| : 6.3503 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 | | 0.694570 | | 7 2 | 1 1 | 25 | | -0.694570 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008542 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008542 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006559 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009306 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007528 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007494 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006559 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009306 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007528 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007494 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010811 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007139 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009534 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007093 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011208 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007082 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006284 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.019252 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008868 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009287 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010927 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015093 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.014587 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010174 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010927 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012214 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007702 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011208 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007082 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006284 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015093 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.014587 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010174 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010927 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.019252 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.008868 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009287 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010927 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012214 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007702 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009534 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007093 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010811 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007139 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007241 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021769 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012999 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021769 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012999 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006305 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007527 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006298 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013059 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007657 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007657 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007999 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007999 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022374 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022374 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013118 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013118 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007276 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006868 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007241 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021769 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012999 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021769 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012999 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007657 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006305 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007527 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006298 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013059 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007657 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022374 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007999 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007999 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013118 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013118 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022374 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007276 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006868 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011208 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007082 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010927 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013395 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008695 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014672 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008215 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006284 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008742 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014340 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009217 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012214 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007702 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007088 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | 0.006356 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010548 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010927 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007350 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006858 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006407 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011208 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007082 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010548 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010927 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006284 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014340 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009217 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012214 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010927 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007702 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007088 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014672 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008742 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007350 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | -0.006356 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013395 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008695 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008215 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006858 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.006222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1989 % Double Excitation Contribution : 3.8011 % ||T1||/||T2|| : 5.0307 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 | | 0.690543 | | 7 2 | 1 1 | 25 | | 0.690543 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.043202 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.069862 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.043202 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.069862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1592 % Double Excitation Contribution : 22.8408 % ||T1||/||T2|| : 1.8380 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 | | 0.614801 | | 7 2 | 2 1 | 26 | | 0.614802 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.141643 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.122304 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.122304 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.141643 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.185225 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.106860 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.106860 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.185225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.175681 Printed all double excitations greater than 0.095584 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= 0.139197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146322 3.981631 2 0.167111 4.547319 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= 0.167111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145280 3.953257 2 0.166101 4.519843 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= 0.166101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145316 3.954254 2 0.166137 4.520810 Converged root to diff. -0.000036 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.104992037496771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3108 % Double Excitation Contribution : 2.6892 % ||T1||/||T2|| : 6.0155 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 | | 0.692772 | | 7 2 | 1 1 | 25 | | -0.692772 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.006638 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009337 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.006638 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009337 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006829 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009915 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007996 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008002 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006829 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009915 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007996 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008002 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011659 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007433 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010059 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007326 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011247 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007100 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025996 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013276 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012663 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010748 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020376 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018514 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013141 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010748 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012245 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007700 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011247 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007100 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020376 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018514 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013141 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010748 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025996 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013276 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012663 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010748 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012245 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007700 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010059 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007326 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011659 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007433 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007293 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021823 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013056 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021823 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.013056 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007202 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013178 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007745 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007745 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008403 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008403 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022411 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022411 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013167 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013167 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007328 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006936 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007293 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021823 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.013056 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021823 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013056 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007745 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007202 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013178 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007745 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022411 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008403 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008403 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013167 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013167 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022411 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007328 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006936 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011247 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007100 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009978 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009408 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010748 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013498 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008632 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015098 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008292 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008739 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.011277 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.007579 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012245 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007700 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006905 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014646 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010748 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007305 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006954 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011247 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007100 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014646 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010748 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.011277 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.007579 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012245 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009978 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009408 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010748 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007700 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006905 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015098 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008739 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007305 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013498 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008632 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008292 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.006559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8914 % Double Excitation Contribution : 4.1086 % ||T1||/||T2|| : 4.8311 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 | | 0.688630 | | 7 2 | 1 1 | 25 | | 0.688630 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.042502 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.068168 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.042502 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.068168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040539 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146097 3.975513 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146068 3.974702 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.125061144221647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3024 % Double Excitation Contribution : 2.6976 % ||T1||/||T2|| : 6.0059 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 | | 0.692718 | | 7 2 | 1 1 | 25 | | -0.692718 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.006672 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009358 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.006672 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009358 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006838 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009933 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.008009 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008016 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006838 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009933 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.008009 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008016 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011679 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007441 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010071 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007332 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011246 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007100 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.026165 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013390 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012751 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010744 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020511 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018614 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013219 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010744 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012245 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007699 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011246 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007100 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020511 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018614 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013219 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010744 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.026165 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013390 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012751 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010744 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012245 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007699 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010071 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007332 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011679 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007441 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007295 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021822 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013057 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021822 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.013057 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007192 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013180 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007746 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007746 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008412 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008412 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022409 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022409 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013168 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013168 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007331 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006937 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007295 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021822 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.013057 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021822 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013057 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007746 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007192 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013180 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007746 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022409 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008412 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008412 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013168 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013168 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022409 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007331 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006937 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011246 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007100 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010169 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009530 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010744 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013498 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008629 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015105 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008294 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008738 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.011193 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.007531 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012245 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007699 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006900 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014754 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010744 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007302 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006954 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011246 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007100 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014754 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010744 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.011193 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.007531 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012245 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010169 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009530 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010744 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007699 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006900 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015105 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008738 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007302 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013498 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008629 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008294 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.006570 ******************************************************************************* -------------------------- 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= 0.699438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0836598241 2.2764996169 2 0.1131679269 3.0794559404 3 0.6072162956 16.5231959176 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.187468924760807 @@ 8 2 -109.157960821928185 @@ 8 3 -108.663912453293378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3360 % Double Excitation Contribution (+/-): 0.1142 % / 0.5498 % ||T1||/||T2|| : 12.2312 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 | | 0.698631 | | 7 2 | 1 1 | 25 | | 0.698631 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004250 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005073 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004250 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005073 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003705 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005796 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004377 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004432 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003705 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005796 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004377 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004432 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005589 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003810 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003650 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.003667 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011570 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006189 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005872 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006360 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011570 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004230 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006189 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003883 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005872 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003650 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.003667 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005589 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003810 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003658 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011398 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006680 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005474 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004069 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003402 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003634 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003707 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006660 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003728 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004133 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003481 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003480 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006039 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014475 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003729 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004319 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005195 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004095 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003516 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004736 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005280 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003446 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011352 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006571 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003760 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003311 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003658 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005474 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004069 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011398 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006680 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003728 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003402 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003634 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003707 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006660 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004133 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003481 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003480 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011352 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005195 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004319 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004095 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003446 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003516 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006571 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006039 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014475 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003729 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004736 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005280 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003760 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003311 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005571 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005745 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003675 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005739 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003957 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007195 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004243 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004311 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005522 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004329 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006298 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003876 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003616 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006357 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003780 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003562 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | -0.003292 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005571 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005745 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003675 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006357 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005522 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004329 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006298 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006360 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004230 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003883 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005739 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003876 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003616 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007195 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004311 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003780 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003957 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004243 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003562 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8611 % Double Excitation Contribution (+/-): 0.1312 % / 1.0077 % ||T1||/||T2|| : 9.3169 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 | | -0.698607 | | 7 2 | 1 1 | 25 | | 0.698607 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023258 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035824 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023258 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7688 % Double Excitation Contribution (+/-): 0.7992 % / 96.4320 % ||T1||/||T2|| : 0.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.039290 | | 6 3 | 2 1 | 42 | | -0.056219 | | 7 2 | 2 1 | 26 | | -0.056219 | | 8 1 | 1 3 | 17 | | -0.128525 | | 8 1 | 2 3 | 18 | | 0.043684 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672981 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.033279 Printed all double excitations greater than 0.197212 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= 0.607216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089115 2.424930 2 0.118859 3.234330 3 0.612571 16.668895 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= 0.612571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088835 2.417334 2 0.118565 3.226306 3 0.612274 16.660822 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= 0.612274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088851 2.417751 2 0.118581 3.226741 3 0.612290 16.661257 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.658838808754027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1122 % / 0.5554 % ||T1||/||T2|| : 12.1979 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 | | 0.698422 | | 7 2 | 1 1 | 25 | | 0.698422 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004368 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005149 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004368 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005149 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003740 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005858 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004423 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004479 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003740 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005858 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004423 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004479 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005622 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003822 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004122 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004012 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011970 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006489 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006094 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006103 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011970 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004132 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006489 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003790 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006094 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004122 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004012 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005622 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003822 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003663 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011389 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006684 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005479 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004075 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003405 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003602 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003712 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006672 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003726 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004149 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003481 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003495 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005682 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014477 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003736 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004342 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005257 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004131 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003520 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004517 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005276 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003449 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011340 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006572 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003767 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003319 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003663 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005479 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004075 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011389 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006684 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003726 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003405 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003602 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003712 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006672 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004149 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003481 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003495 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011340 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005257 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004342 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004131 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003449 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003520 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006572 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005682 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014477 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003736 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004517 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005276 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003767 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003319 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005572 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005747 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003678 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005728 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003960 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007191 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004250 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004293 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005222 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004175 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006297 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003876 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003596 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005844 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003770 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003563 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | -0.003285 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005572 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005747 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003678 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005844 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005222 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004175 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006297 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006103 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004132 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003790 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005728 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003876 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003596 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007191 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004293 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003770 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003960 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004250 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003563 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8600 % Double Excitation Contribution (+/-): 0.1294 % / 1.0106 % ||T1||/||T2|| : 9.3125 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 | | -0.698421 | | 7 2 | 1 1 | 25 | | 0.698421 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023005 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035571 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023005 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8931 % Double Excitation Contribution (+/-): 0.7943 % / 96.3126 % ||T1||/||T2|| : 0.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.040357 | | 6 3 | 2 1 | 42 | | -0.059061 | | 7 2 | 2 1 | 26 | | -0.059061 | | 8 1 | 1 3 | 17 | | -0.130304 | | 8 1 | 2 3 | 18 | | 0.043900 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672216 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.034018 Printed all double excitations greater than 0.197086 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= 0.118581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106366 2.894370 2 0.137411 3.739147 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= 0.137411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105918 2.882165 2 0.136911 3.725535 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= 0.136911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105929 2.882485 2 0.136924 3.725881 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.134205133219098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3200 % Double Excitation Contribution (+/-): 0.1060 % / 0.5740 % ||T1||/||T2|| : 12.0859 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 | | 0.697675 | | 7 2 | 1 1 | 25 | | 0.697675 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004761 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005394 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004761 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005394 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003881 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006075 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004581 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004636 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003308 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003881 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003308 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006075 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004581 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004636 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005691 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003848 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005559 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005053 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003781 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013117 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007373 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006757 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005237 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013117 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003812 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007373 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003438 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006757 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005559 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005053 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003781 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005691 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003848 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003679 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011310 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006685 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005482 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004089 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003400 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003480 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003719 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006699 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003700 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004172 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003440 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003538 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004466 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014379 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003731 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004420 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005450 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004222 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003527 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003746 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005244 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003450 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011252 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006563 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003783 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003335 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003679 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005482 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004089 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011310 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006685 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003700 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003400 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003480 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003719 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006699 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004172 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003440 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003538 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011252 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005450 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004420 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004222 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003450 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003527 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006563 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004466 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014379 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003731 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003746 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005244 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003783 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003335 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005553 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005731 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003680 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004300 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003741 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005699 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003926 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007111 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004262 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004211 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004210 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003631 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006271 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003870 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003509 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004224 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004045 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003715 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003531 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005553 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005731 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003680 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004224 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004045 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004210 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003631 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006271 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005237 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004300 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003812 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003741 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003438 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005699 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003870 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003509 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007111 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004211 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003715 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003926 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004262 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8621 % Double Excitation Contribution (+/-): 0.1234 % / 1.0145 % ||T1||/||T2|| : 9.3210 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 | | -0.697774 | | 7 2 | 1 1 | 25 | | 0.697774 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021921 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034424 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021921 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021335 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106664 2.902488 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106648 2.902036 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.164480901486485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3195 % Double Excitation Contribution (+/-): 0.1058 % / 0.5747 % ||T1||/||T2|| : 12.0810 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 | | 0.697643 | | 7 2 | 1 1 | 25 | | 0.697643 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004777 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005408 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004777 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005408 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003888 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006084 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004591 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004643 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003313 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003888 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003313 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006084 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004591 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004643 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005690 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003848 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005612 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005099 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003811 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013157 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007411 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006784 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005207 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013157 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003804 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007411 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003420 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006784 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005612 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005099 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003811 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005690 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003848 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003680 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011306 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006685 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005482 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004090 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003399 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003478 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003719 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006700 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003700 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004170 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003437 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003540 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004419 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014369 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003728 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004426 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005460 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004222 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003527 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003718 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005243 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003449 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011249 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006562 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003784 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003335 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003680 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005482 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004090 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011306 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006685 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003700 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003399 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003478 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003719 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006700 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004170 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003437 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003540 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011249 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005460 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004426 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004222 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003449 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003527 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006562 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004419 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014369 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003728 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003718 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005243 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003784 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003335 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005551 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005729 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003680 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004359 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003783 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005699 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003920 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007102 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004262 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004207 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004173 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003610 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006269 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003870 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003505 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004161 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004088 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003713 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003527 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005551 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005729 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003680 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004161 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004088 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004173 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003610 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006269 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005207 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004359 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003804 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003783 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003420 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005699 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003870 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003505 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007102 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004207 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003713 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003920 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004262 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6393106390 Total MP2 energy: -109.3186418916 Total CC2 energy: -109.3662164487 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5408340 | 14.71684 | 118699.340 | 91.95 | | ^1Ag | 2 | 0.6157933 | 16.75659 | 135151.014 | 84.52 | | ^1Ag | 3 | 0.6350472 | 17.28051 | 139376.758 | 88.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5202463 | 14.15662 | 114180.856 | 96.97 | | ^3Ag | 2 | 0.5731770 | 15.59694 | 125797.803 | 95.75 | | ^3Ag | 3 | 0.6276104 | 17.07815 | 137744.565 | 96.39 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4491538 | 12.22210 | 98577.869 | 79.14 | | ^1B3u | 2 | 0.5730477 | 15.59342 | 125769.425 | 95.25 | | ^1B3u | 3 | 0.6279795 | 17.08819 | 137825.573 | 92.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3908208 | 10.63478 | 85775.259 | 95.35 | | ^3B3u | 2 | 0.5560172 | 15.13000 | 122031.666 | 98.52 | | ^3B3u | 3 | 0.6180358 | 16.81761 | 135643.188 | 96.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4491538 | 12.22210 | 98577.869 | 79.14 | | ^1B2u | 2 | 0.5730477 | 15.59342 | 125769.425 | 95.25 | | ^1B2u | 3 | 0.6279795 | 17.08819 | 137825.573 | 92.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3908208 | 10.63478 | 85775.259 | 95.35 | | ^3B2u | 2 | 0.5560172 | 15.13000 | 122031.666 | 98.52 | | ^3B2u | 3 | 0.6180358 | 16.81761 | 135643.188 | 96.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6350472 | 17.28051 | 139376.758 | 83.22 | | ^1B1g | 2 | 0.6424038 | 17.48070 | 140991.328 | 84.61 | | ^1B1g | 3 | 0.8810722 | 23.97519 | 193372.991 | 18.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6351947 | 17.28453 | 139409.121 | 95.89 | | ^3B1g | 2 | 0.6418709 | 17.46620 | 140874.389 | 95.08 | | ^3B1g | 3 | 0.8811738 | 23.97796 | 193395.289 | 44.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2722709 | 7.40887 | 59756.562 | 96.78 | | ^1B1u | 2 | 0.3523161 | 9.58701 | 77324.435 | 95.81 | | ^1B1u | 3 | 0.5006750 | 13.62406 | 109885.459 | 93.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1550316 | 4.21863 | 34025.510 | 99.28 | | ^3B1u | 2 | 0.2012892 | 5.47736 | 44177.870 | 99.24 | | ^3B1u | 3 | 0.3668299 | 9.98195 | 80509.851 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2359364 | 6.42016 | 51782.063 | 93.60 | | ^1B2g | 2 | 0.4436162 | 12.07141 | 97362.507 | 97.08 | | ^1B2g | 3 | 0.6477735 | 17.62681 | 142169.846 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2019272 | 5.49472 | 44317.904 | 98.23 | | ^3B2g | 2 | 0.4004489 | 10.89677 | 87888.384 | 99.19 | | ^3B2g | 3 | 0.6410161 | 17.44293 | 140686.760 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2359364 | 6.42016 | 51782.063 | 93.60 | | ^1B3g | 2 | 0.4436162 | 12.07141 | 97362.507 | 97.08 | | ^1B3g | 3 | 0.6477735 | 17.62681 | 142169.846 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2019272 | 5.49472 | 44317.904 | 98.23 | | ^3B3g | 2 | 0.4004489 | 10.89677 | 87888.384 | 99.19 | | ^3B3g | 3 | 0.6410161 | 17.44293 | 140686.760 | 97.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2427767 | 6.60629 | 53283.316 | 97.31 | | ^1Au | 2 | 0.2722710 | 7.40887 | 59756.583 | 96.78 | | ^1Au | 3 | 0.7513311 | 20.44476 | 164898.120 | 93.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2012875 | 5.47731 | 44177.497 | 99.24 | | ^3Au | 2 | 0.2399480 | 6.52932 | 52662.502 | 99.00 | | ^3Au | 3 | 0.7483909 | 20.36475 | 164252.823 | 98.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8253824586 2 ^1Ag -108.7504231117 3 ^1Ag -108.7311692062 1 ^3Ag -108.8459701838 2 ^3Ag -108.7930394789 3 ^3Ag -108.7386060272 1 ^1B3u -108.9170626270 2 ^1B3u -108.7931687763 3 ^1B3u -108.7382369267 1 ^3B3u -108.9753956088 2 ^3B3u -108.8101992614 3 ^3B3u -108.7481806039 1 ^1B2u -108.9170626270 2 ^1B2u -108.7931687763 3 ^1B2u -108.7382369267 1 ^3B2u -108.9753956088 2 ^3B2u -108.8101992614 3 ^3B2u -108.7481806039 1 ^1B1g -108.7311692078 2 ^1B1g -108.7238126867 3 ^1B1g -108.4851442661 1 ^3B1g -108.7310217492 2 ^3B1g -108.7243454990 3 ^3B1g -108.4850426657 1 ^1B1u -109.0939455168 2 ^1B1u -109.0139003963 3 ^1B1u -108.8655414555 1 ^3B1u -109.2111848175 2 ^3B1u -109.1649272605 3 ^3B1u -108.9993865740 1 ^1B2g -109.1302800056 2 ^1B2g -108.9226002233 3 ^1B2g -108.7184429601 1 ^3B2g -109.1642892206 2 ^3B2g -108.9657675039 3 ^3B2g -108.7252003976 1 ^1B3g -109.1302800056 2 ^1B3g -108.9226002233 3 ^1B3g -108.7184429601 1 ^3B3g -109.1642892206 2 ^3B3g -108.9657675039 3 ^3B3g -108.7252003976 1 ^1Au -109.1234397953 2 ^1Au -109.0939454213 3 ^1Au -108.6148853260 1 ^3Au -109.1649289587 2 ^3Au -109.1262684324 3 ^3Au -108.6178255141 Total SCF energy: -108.6393106390 Total RSTAR energy: -109.3662164487 Total CCSD energy: -109.2138289881 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2928719 | 7.96945 | 64277.957 | 1.28 | | ^1Ag | 2 | 0.4246446 | 11.55517 | 93198.715 | 11.96 | | ^1Ag | 3 | 0.4319711 | 11.75453 | 94806.699 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4805853 | 13.07739 | 105476.279 | 15.52 | | ^3Ag | 2 | 0.5213804 | 14.18748 | 114429.777 | 38.97 | | ^3Ag | 3 | 0.5259203 | 14.31102 | 115426.166 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3784685 | 10.29865 | 83064.244 | 30.43 | | ^1B3u | 2 | 0.4808376 | 13.08426 | 105531.659 | 27.38 | | ^1B3u | 3 | 0.5056871 | 13.76045 | 110985.487 | 43.61 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3613957 | 9.83408 | 79317.196 | 9.42 | | ^3B3u | 2 | 0.3696168 | 10.05778 | 81121.504 | 83.98 | | ^3B3u | 3 | 0.4295927 | 11.68981 | 94284.700 | 43.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3784685 | 10.29865 | 83064.244 | 30.43 | | ^1B2u | 2 | 0.4808376 | 13.08426 | 105531.659 | 27.38 | | ^1B2u | 3 | 0.5056871 | 13.76045 | 110985.487 | 43.61 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3613957 | 9.83408 | 79317.196 | 9.42 | | ^3B2u | 2 | 0.3696168 | 10.05778 | 81121.504 | 83.98 | | ^3B2u | 3 | 0.4295927 | 11.68981 | 94284.700 | 43.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3537113 | 9.62498 | 77630.665 | 0.03 | | ^1B1g | 2 | 0.4246444 | 11.55516 | 93198.677 | 6.88 | | ^1B1g | 3 | 0.4319709 | 11.75453 | 94806.659 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2917466 | 7.93883 | 64030.972 | 0.30 | | ^3B1g | 2 | 0.3514267 | 9.56281 | 77129.256 | 1.22 | | ^3B1g | 3 | 0.4476026 | 12.17989 | 98237.407 | 16.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1879301 | 5.11384 | 41245.891 | 95.07 | | ^1B1u | 2 | 0.3043876 | 8.28281 | 66805.367 | 95.38 | | ^1B1u | 3 | 0.5406369 | 14.71148 | 118656.088 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0448855 | 1.22140 | 9851.233 | 99.41 | | ^3B1u | 2 | 0.1117654 | 3.04129 | 24529.671 | 99.29 | | ^3B1u | 3 | 0.3166665 | 8.61693 | 69500.271 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1902521 | 5.17702 | 41755.520 | 94.63 | | ^1B2g | 2 | 0.3642416 | 9.91152 | 79941.780 | 95.98 | | ^1B2g | 3 | 0.5936765 | 16.15476 | 130296.928 | 63.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1468968 | 3.99726 | 32240.115 | 98.80 | | ^3B2g | 2 | 0.3176350 | 8.64329 | 69712.826 | 99.07 | | ^3B2g | 3 | 0.6002841 | 16.33456 | 131747.140 | 94.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1902521 | 5.17702 | 41755.520 | 94.63 | | ^1B3g | 2 | 0.3642416 | 9.91152 | 79941.780 | 95.98 | | ^1B3g | 3 | 0.5936765 | 16.15476 | 130296.928 | 63.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1468968 | 3.99726 | 32240.115 | 98.80 | | ^3B3g | 2 | 0.3176350 | 8.64329 | 69712.826 | 99.07 | | ^3B3g | 3 | 0.6002841 | 16.33456 | 131747.140 | 94.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1648985 | 4.48712 | 36191.037 | 96.60 | | ^1Au | 2 | 0.1879304 | 5.11385 | 41245.949 | 95.07 | | ^1Au | 3 | 0.6978997 | 18.99082 | 153171.274 | 85.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1117650 | 3.04128 | 24529.584 | 99.29 | | ^3Au | 2 | 0.1507927 | 4.10328 | 33095.162 | 98.87 | | ^3Au | 3 | 0.6994381 | 19.03268 | 153508.915 | 96.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9209570638 2 ^1Ag -108.7891843934 3 ^1Ag -108.7818578773 1 ^3Ag -108.7332436949 2 ^3Ag -108.6924485576 3 ^3Ag -108.6879086755 1 ^1B3u -108.8353604417 2 ^1B3u -108.7329913676 3 ^1B3u -108.7081418955 1 ^3B3u -108.8524332467 2 ^3B3u -108.8442122142 3 ^3B3u -108.7842362816 1 ^1B2u -108.8353604417 2 ^1B2u -108.7329913676 3 ^1B2u -108.7081418955 1 ^3B2u -108.8524332467 2 ^3B2u -108.8442122142 3 ^3B2u -108.7842362816 1 ^1B1g -108.8601176497 2 ^1B1g -108.7891845687 3 ^1B1g -108.7818580607 1 ^3B1g -108.9220824111 2 ^3B1g -108.8624022385 3 ^3B1g -108.7662264224 1 ^1B1u -109.0258988769 2 ^1B1u -108.9094413387 3 ^1B1u -108.6731920686 1 ^3B1u -109.1689434675 2 ^3B1u -109.1020635836 3 ^3B1u -108.8971624503 1 ^1B2g -109.0235768400 2 ^1B2g -108.8495874361 3 ^1B2g -108.6201524977 1 ^3B2g -109.0669322129 2 ^3B2g -108.8961939787 3 ^3B2g -108.6135448427 1 ^1B3g -109.0235768400 2 ^1B3g -108.8495874361 3 ^1B3g -108.6201524977 1 ^3B3g -109.0669322129 2 ^3B3g -108.8961939787 3 ^3B3g -108.6135448427 1 ^1Au -109.0489304871 2 ^1Au -109.0258986143 3 ^1Au -108.5159293044 1 ^3Au -109.1020639809 2 ^3Au -109.0630363346 3 ^3Au -108.5143909001 Total SCF energy: -108.6393106390 Total RSTAR energy: -109.2138289881 Total CC3 energy: -109.2711287489 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2192297 | 5.96554 | 48115.362 | 0.91 | | ^1Ag | 2 | 0.3441519 | 9.36485 | 75532.604 | 1.04 | | ^1Ag | 3 | 0.3540751 | 9.63487 | 77710.495 | 3.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3861071 | 10.50651 | 84740.709 | 3.35 | | ^3Ag | 2 | 0.4241551 | 11.54185 | 93091.283 | 9.05 | | ^3Ag | 3 | 0.5012104 | 13.63863 | 110002.970 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2948396 | 8.02299 | 64709.804 | 10.60 | | ^1B3u | 2 | 0.3903730 | 10.62259 | 85676.964 | 2.38 | | ^1B3u | 3 | 0.4600112 | 12.51754 | 100960.777 | 47.75 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2673704 | 7.27552 | 58681.016 | 2.83 | | ^3B3u | 2 | 0.3025940 | 8.23400 | 66411.699 | 27.35 | | ^3B3u | 3 | 0.3640289 | 9.90573 | 79895.114 | 14.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2948396 | 8.02299 | 64709.804 | 10.60 | | ^1B2u | 2 | 0.3903730 | 10.62259 | 85676.964 | 2.38 | | ^1B2u | 3 | 0.4600112 | 12.51754 | 100960.777 | 47.75 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2673704 | 7.27552 | 58681.016 | 2.83 | | ^3B2u | 2 | 0.3025940 | 8.23400 | 66411.699 | 27.35 | | ^3B2u | 3 | 0.3640289 | 9.90573 | 79895.114 | 14.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2872099 | 7.81538 | 63035.280 | 0.03 | | ^1B1g | 2 | 0.3441512 | 9.36483 | 75532.451 | 0.55 | | ^1B1g | 3 | 0.3540714 | 9.63477 | 77709.699 | 2.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2220503 | 6.04229 | 48734.397 | 0.27 | | ^3B1g | 2 | 0.2732369 | 7.43515 | 59968.565 | 0.84 | | ^3B1g | 3 | 0.3687627 | 10.03454 | 80934.054 | 4.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1661380 | 4.52085 | 36463.087 | 95.89 | | ^1B1u | 2 | 0.2309621 | 6.28480 | 50690.331 | 96.27 | | ^1B1u | 3 | 0.4564294 | 12.42008 | 100174.684 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0533531 | 1.45181 | 11709.658 | 99.34 | | ^3B1u | 2 | 0.1066490 | 2.90207 | 23406.754 | 99.32 | | ^3B1u | 3 | 0.3085642 | 8.39646 | 67722.005 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1788190 | 4.86591 | 39246.245 | 94.36 | | ^1B2g | 2 | 0.3425138 | 9.32028 | 75173.098 | 95.66 | | ^1B2g | 3 | 0.5274112 | 14.35159 | 115753.386 | 35.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1399186 | 3.80738 | 30708.574 | 98.73 | | ^3B2g | 2 | 0.3035742 | 8.26067 | 66626.831 | 98.99 | | ^3B2g | 3 | 0.5260098 | 14.31345 | 115445.797 | 20.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1788190 | 4.86591 | 39246.245 | 94.36 | | ^1B3g | 2 | 0.3425138 | 9.32028 | 75173.098 | 95.66 | | ^1B3g | 3 | 0.5274112 | 14.35159 | 115753.386 | 35.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1399186 | 3.80738 | 30708.574 | 98.73 | | ^3B3g | 2 | 0.3035742 | 8.26067 | 66626.831 | 98.99 | | ^3B3g | 3 | 0.5260098 | 14.31345 | 115445.797 | 20.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1460676 | 3.97470 | 32058.133 | 97.30 | | ^1Au | 2 | 0.1661367 | 4.52081 | 36462.793 | 95.89 | | ^1Au | 3 | 0.6548404 | 17.81911 | 143720.846 | 77.16 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1066478 | 2.90204 | 23406.497 | 99.32 | | ^3Au | 2 | 0.1369236 | 3.72588 | 30051.260 | 98.86 | | ^3Au | 3 | 0.6122899 | 16.66126 | 134382.108 | 2.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0518990279 2 ^1Ag -108.9269768777 3 ^1Ag -108.9170536785 1 ^3Ag -108.8850216648 2 ^3Ag -108.8469736491 3 ^3Ag -108.7699183357 1 ^1B3u -108.9762891835 2 ^1B3u -108.8807557728 3 ^1B3u -108.8111175971 1 ^3B3u -109.0037583655 2 ^3B3u -108.9685347826 3 ^3B3u -108.9070998205 1 ^1B2u -108.9762891835 2 ^1B2u -108.8807557728 3 ^1B2u -108.8111175971 1 ^3B2u -109.0037583655 2 ^3B2u -108.9685347826 3 ^3B2u -108.9070998205 1 ^1B1g -108.9839188756 2 ^1B1g -108.9269775753 3 ^1B1g -108.9170573033 1 ^3B1g -109.0490784940 2 ^3B1g -108.9978918573 3 ^3B1g -108.9023660626 1 ^1B1u -109.1049906995 2 ^1B1u -109.0401666044 3 ^1B1u -108.8146992999 1 ^3B1u -109.2177756215 2 ^3B1u -109.1644797298 3 ^3B1u -108.9625645858 1 ^1B2g -109.0923096995 2 ^1B2g -108.9286149081 3 ^1B2g -108.7437175127 1 ^3B2g -109.1312101915 2 ^3B2g -108.9675545667 3 ^3B2g -108.7451189907 1 ^1B3g -109.0923096995 2 ^1B3g -108.9286149081 3 ^1B3g -108.7437175127 1 ^3B3g -109.1312101915 2 ^3B3g -108.9675545667 3 ^3B3g -108.7451189907 1 ^1Au -109.1250611442 2 ^1Au -109.1049920375 3 ^1Au -108.6162883838 1 ^3Au -109.1644809015 2 ^3Au -109.1342051332 3 ^3Au -108.6588388088 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 147048.928 36861.807 Date and time (Linux) : Fri Jan 24 06:20:47 2020 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 40 hours 50 minutes 52 seconds Total wall time used in DALTON: 10 hours 14 minutes 23 seconds Date and time (Linux) : Fri Jan 24 06:20:47 2020 Host name : nazare090.cluster