************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 07:44:31 2020 Host name : nazare116 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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 0.90000000 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 0.9000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.352441 0.000000 1.000000 0.000000 IC 6.352441 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79556.66 MHz ( 2.653724 cm-1) @ Nuclear repulsion energy : 27.222222222222 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.15 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 3.87 seconds Total CPU time used in HERMIT: 4.25 seconds Total wall time used in HERMIT: 1.12 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 -15.739570 -1.408941 -0.438186 Huckel EHT eigenvalues for symmetry : 2 -0.678470 Huckel EHT eigenvalues for symmetry : 3 -0.678470 Huckel EHT eigenvalues for symmetry : 5 -15.712937 -0.799365 -0.178601 Huckel EHT eigenvalues for symmetry : 6 -0.338930 Huckel EHT eigenvalues for symmetry : 7 -0.338930 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 07:44:33 2020 Host name : nazare116 Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.26 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -108.444564937 3.85D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.001471 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.909638496 8.75D-01 -4.65D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.980497 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.934431453 1.47D-01 -2.48D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990116 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.936053495 3.26D-02 -1.62D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989573 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.936150352 4.15D-03 -9.69D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989815 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.936152308 4.26D-04 -1.96D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989805 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.936152325 5.70D-05 -1.67D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989810 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.936152325 9.20D-06 -3.89D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989809 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.936152325 8.25D-07 -1.05D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.936152325332 8.25D-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 -15.62866584 -1.57650595 -0.64605523 0.29125283 0.39038539 0.76895686 1.07471726 1.23915183 1.64071647 2.53919277 2.62212361 3.04763378 3.05097785 3.42383187 4.93175402 6.67900788 6.84059697 7.13869011 7.34802746 8.86311797 8.92457332 9.06228922 9.15336987 2 B3u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050 2.75936917 3.14033685 3.75542371 6.74833414 7.37269696 8.57682421 8.69457486 8.77139941 10.66206364 12.38688087 25.99037305 3 B2u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050 2.75936917 3.14033685 3.75542371 6.74833414 7.37269696 8.57682421 8.69457486 8.77139941 10.66206364 12.38688087 25.99037305 4 B1g 0.76895686 2.53919277 3.05097785 6.84059697 7.34802746 8.86311797 9.06228922 10.43485511 5 B1u -15.61895551 -0.72872661 0.28049573 0.60249520 0.97456771 1.16055278 1.37102239 1.80918033 2.65508052 3.05600671 3.41113010 3.59709957 3.95168318 4.64446331 6.43164722 7.22277647 7.49772909 8.28819390 8.77446123 9.69365733 9.82932955 11.25137554 6 B2g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817 3.03034599 3.47970813 5.27650548 7.76582703 8.56814473 8.87621838 9.05185941 10.17006179 13.72196856 19.37176893 27.09963840 7 B3g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817 3.03034599 3.47970813 5.27650548 7.76582703 8.56814473 8.87621838 9.05185941 10.17006179 13.72196856 19.37176893 27.09963840 8 Au 1.16055278 3.05600671 3.95168318 7.49772909 8.28819390 9.69365733 11.25137554 12.70227522 E(LUMO) : 0.21967999 au (symmetry 6) - E(HOMO) : -0.64605523 au (symmetry 1) ------------------------------------------ gap : 0.86573522 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.607 0.345 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.936152325332 @ Nuclear repulsion: 27.222222222222 @ Electronic energy: -136.158374547554 @ Final gradient norm: 0.000000824846 Date and time (Linux) : Fri Jan 24 07:44:33 2020 Host name : nazare116 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0157 0.0036 0.0919 0.0087 0.0000 0.1450 2 N :s 0.0113 0.6843 0.2201 0.1165 -0.0091 0.0000 0.9122 3 N :s 0.0001 0.0024 -0.0271 -0.8391 -0.4458 -0.0000 -2.2187 4 N :s -0.0041 -0.1272 0.0676 -0.1652 -0.2325 -0.0000 0.5672 5 N :s -0.0039 -0.1499 0.2212 3.1332 0.4997 -0.0000 3.1369 6 N :pz -0.0092 -0.4416 0.7246 -0.1835 0.1557 -0.0000 -0.1451 7 N :pz 0.0034 0.0070 -0.0020 0.2381 -0.4100 0.0000 -0.0532 8 N :pz 0.0046 0.1599 -0.1389 -0.9953 2.0833 0.0000 1.1414 9 N :pz 0.0022 0.0969 -0.0795 0.1237 -2.1029 0.0000 -1.7129 10 N :dxx -0.0006 -0.0010 0.0015 -0.0311 -0.0077 -0.0795 -0.0655 11 N :dyy -0.0006 -0.0010 0.0015 -0.0311 -0.0077 0.0795 -0.0655 12 N :dzz -0.0005 0.0076 -0.0049 -0.0252 0.0053 -0.0000 0.0091 13 N :dxx -0.0004 -0.0079 0.0054 -0.0518 -0.0030 0.3485 -0.1014 14 N :dyy -0.0004 -0.0079 0.0054 -0.0518 -0.0030 -0.3485 -0.1014 15 N :dzz 0.0017 0.0135 -0.0148 -0.0986 -0.1199 0.0000 -0.4291 16 N :dxx 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 -0.3186 -1.2829 17 N :dyy 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 0.3186 -1.2829 18 N :dzz 0.0002 0.0050 -0.0133 -0.5819 0.1081 0.0000 -0.0029 19 N :fxxz -0.0000 0.0000 -0.0007 0.0077 -0.0144 0.0024 -0.0050 20 N :fyyz -0.0000 0.0000 -0.0007 0.0077 -0.0144 -0.0024 -0.0050 21 N :fzzz -0.0002 -0.0023 0.0015 0.0059 -0.0106 0.0000 -0.0049 22 N :fxxz -0.0001 -0.0052 0.0048 0.1094 -0.2070 -0.0015 -0.0599 23 N :fyyz -0.0001 -0.0052 0.0048 0.1094 -0.2070 0.0015 -0.0599 24 N :fzzz -0.0002 -0.0071 0.0059 0.1016 -0.2787 -0.0000 -0.2713 25 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 -0.0333 -0.0249 26 N :g500 -0.0001 0.0008 -0.0006 -0.0194 -0.0096 -0.0000 -0.0497 27 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 -0.0349 -0.0194 28 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 0.0333 -0.0249 29 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 0.0349 -0.0194 30 N :g500 -0.0002 0.0004 -0.0001 -0.0039 0.0085 -0.0000 0.0248 Orbital 8 9 10 11 12 13 1 N :s 0.1826 -0.0715 -0.0000 0.1922 0.3733 0.0000 2 N :s 1.0458 -0.3273 -0.0000 0.4792 0.8993 -0.0000 3 N :s -0.8797 -0.6179 0.0000 -5.1318 -3.2097 0.0000 4 N :s 2.4904 -4.3216 0.0000 5.1969 6.7193 -0.0000 5 N :s 1.8799 0.9661 0.0000 2.3104 1.9933 -0.0000 6 N :pz 0.5118 0.3634 0.0000 0.0617 -0.3494 -0.0000 7 N :pz 0.4704 4.0602 0.0000 -0.5027 0.1227 0.0000 8 N :pz -2.6555 -15.3304 -0.0000 3.9279 -1.7202 -0.0000 9 N :pz 1.2414 -0.6010 0.0000 -1.4468 0.7195 0.0000 10 N :dxx -0.0425 0.0035 0.1399 -0.0987 -0.1336 -0.1318 11 N :dyy -0.0425 0.0035 -0.1399 -0.0987 -0.1336 0.1318 12 N :dzz -0.0864 0.1163 0.0000 -0.0059 -0.1865 -0.0000 13 N :dxx -0.1024 0.1156 -0.9225 -0.1806 -0.3404 0.9268 14 N :dyy -0.1024 0.1156 0.9225 -0.1806 -0.3404 -0.9268 15 N :dzz 0.1289 -0.9049 -0.0000 -1.1559 0.2057 0.0000 16 N :dxx -0.4789 -0.6127 0.2317 -1.3154 -0.8429 -0.1669 17 N :dyy -0.4789 -0.6127 -0.2317 -1.3154 -0.8429 0.1669 18 N :dzz -1.7143 2.5845 -0.0000 0.0977 -1.8026 0.0000 19 N :fxxz 0.0204 0.0750 -0.0177 -0.0323 0.0269 -0.0318 20 N :fyyz 0.0204 0.0750 0.0177 -0.0323 0.0269 0.0318 21 N :fzzz 0.0150 0.0718 0.0000 -0.0193 0.0228 0.0000 22 N :fxxz 0.2642 1.6849 0.2030 -0.3920 0.2465 0.2711 23 N :fyyz 0.2642 1.6849 -0.2030 -0.3920 0.2465 -0.2711 24 N :fzzz 0.4378 1.3440 0.0000 -0.9634 0.5783 -0.0000 25 N :g500 -0.0101 -0.0092 0.0685 -0.0491 -0.0356 -0.0618 26 N :g500 -0.0202 -0.0184 0.0000 -0.0983 -0.0712 -0.0000 27 N :g500 -0.0383 0.0466 0.0742 -0.0309 -0.1049 -0.0568 28 N :g500 -0.0101 -0.0092 -0.0685 -0.0491 -0.0356 0.0618 29 N :g500 -0.0383 0.0466 -0.0742 -0.0309 -0.1049 0.0568 30 N :g500 -0.0430 0.1168 0.0000 0.0644 -0.1002 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863 2 N :px -0.0140 0.7133 -0.5772 -2.0786 -0.0000 0.4608 1.9999 3 N :px -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760 4 N :px -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674 5 N :dxz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276 6 N :dxz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370 7 N :dxz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403 8 N :fxxx 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719 9 N :fxyy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719 10 N :fxzz 0.0038 0.0191 -0.0058 -0.0625 0.0000 -0.0219 0.0885 11 N :fxxx -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184 12 N :fxyy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184 13 N :fxzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325 14 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109 15 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109 16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160 Orbital 8 9 10 11 1 N :px 0.2545 -0.0000 -0.6072 -2.6624 2 N :px 0.7474 -0.0000 0.4593 0.7193 3 N :px -0.8422 0.0000 -1.3546 2.9895 4 N :px -0.0788 0.0000 0.2709 0.5246 5 N :dxz 0.0769 0.0000 -1.4696 0.7150 6 N :dxz -0.6062 -0.0000 6.1568 -3.8100 7 N :dxz 0.6930 0.0000 -0.7423 0.5930 8 N :fxxx -0.0082 0.0190 -0.0179 0.0189 9 N :fxyy -0.0082 -0.0570 -0.0179 0.0189 10 N :fxzz 0.0827 0.0000 0.0588 0.4938 11 N :fxxx 0.3057 -0.0277 0.1906 -0.1503 12 N :fxyy 0.3057 0.0830 0.1906 -0.1503 13 N :fxzz -0.7017 -0.0000 0.3236 -0.7315 14 N :g500 0.0211 -0.1242 -0.4921 0.3268 15 N :g500 0.0211 0.3726 -0.4921 0.3268 16 N :g500 0.0523 0.0000 -0.7874 0.5034 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863 2 N :py -0.0140 0.7133 -0.5772 -2.0786 0.0000 0.4608 1.9999 3 N :py -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760 4 N :py -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674 5 N :dyz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276 6 N :dyz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370 7 N :dyz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403 8 N :fxxy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719 9 N :fyyy 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719 10 N :fyzz 0.0038 0.0191 -0.0058 -0.0625 -0.0000 -0.0219 0.0885 11 N :fxxy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184 12 N :fyyy -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184 13 N :fyzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325 14 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109 15 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109 16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160 Orbital 8 9 10 11 1 N :py 0.2545 -0.0000 -0.6072 -2.6624 2 N :py 0.7474 0.0000 0.4593 0.7193 3 N :py -0.8422 0.0000 -1.3546 2.9895 4 N :py -0.0788 0.0000 0.2709 0.5246 5 N :dyz 0.0769 0.0000 -1.4696 0.7150 6 N :dyz -0.6062 -0.0000 6.1568 -3.8100 7 N :dyz 0.6930 0.0000 -0.7423 0.5930 8 N :fxxy -0.0082 -0.0570 -0.0179 0.0189 9 N :fyyy -0.0082 0.0190 -0.0179 0.0189 10 N :fyzz 0.0827 0.0000 0.0588 0.4938 11 N :fxxy 0.3057 0.0830 0.1906 -0.1503 12 N :fyyy 0.3057 -0.0277 0.1906 -0.1503 13 N :fyzz -0.7017 -0.0000 0.3236 -0.7315 14 N :g500 0.0211 0.3726 -0.4921 0.3268 15 N :g500 0.0211 -0.1242 -0.4921 0.3268 16 N :g500 0.0523 0.0000 -0.7874 0.5034 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1591 -0.2797 -0.2637 0.0000 0.7239 2.4128 -0.7861 2 N :dxy -0.6970 1.8450 1.8535 -0.0000 -3.1323 -9.2636 3.0202 3 N :dxy 0.6372 -0.4634 -0.3338 0.0000 0.2885 0.6579 -0.1967 4 N :fxyz -0.0048 0.0354 -0.0637 0.0000 -0.3554 0.3244 0.6810 5 N :fxyz 0.0030 -0.4060 0.5422 -0.0000 0.1545 -0.2202 -0.3266 6 N :g500 0.0666 -0.1369 -0.1235 0.1947 0.2578 0.9501 -0.3871 7 N :g500 0.0666 -0.1369 -0.1235 -0.1947 0.2578 0.9501 -0.3871 8 N :g500 0.0697 -0.1484 -0.1136 0.0000 0.6178 0.9354 0.0047 Orbital 8 1 N :dxy -1.9853 2 N :dxy 12.6949 3 N :dxy -0.6379 4 N :fxyz -0.0761 5 N :fxyz 0.0594 6 N :g500 -1.4277 7 N :g500 -1.4277 8 N :g500 -1.3911 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7092 -0.0029 0.0129 0.0957 -0.0202 0.0000 0.1324 2 N :s 0.0091 0.5993 0.2665 0.2621 0.2945 0.0000 0.6162 3 N :s 0.0010 0.0046 0.0788 -1.4571 -0.0814 -0.0000 -2.4233 4 N :s -0.0010 0.0472 7.6387 -5.6821 -17.4808 -0.0000 -13.3967 5 N :s -0.0045 0.0094 12.0859 33.4030 -14.8546 -0.0000 21.6526 6 N :pz -0.0072 0.3612 0.0851 -0.1187 -0.0288 -0.0000 0.7154 7 N :pz 0.0040 0.0024 0.6925 -0.4240 -1.4972 -0.0000 -1.4556 8 N :pz -0.0005 -0.0732 -8.4435 3.0270 18.8594 0.0000 14.3205 9 N :pz 0.0019 -0.0120 -5.1207 -8.2549 5.4241 0.0000 -4.1951 10 N :dxx -0.0006 0.0019 -0.0031 -0.0389 0.0161 0.0743 -0.0605 11 N :dyy -0.0006 0.0019 -0.0031 -0.0389 0.0161 -0.0743 -0.0605 12 N :dzz -0.0005 0.0008 -0.0165 -0.0188 0.0259 -0.0000 0.0064 13 N :dxx -0.0000 0.0007 -0.0378 -0.0633 0.1026 -0.3347 -0.0699 14 N :dyy -0.0000 0.0007 -0.0378 -0.0633 0.1026 0.3347 -0.0699 15 N :dzz 0.0006 -0.0004 0.4036 -0.3676 -0.8920 -0.0000 -1.0390 16 N :dxx 0.0003 0.0094 0.0447 -1.7844 -0.0144 0.6645 -2.5261 17 N :dyy 0.0003 0.0094 0.0447 -1.7844 -0.0144 -0.6645 -2.5261 18 N :dzz 0.0006 0.0077 1.4994 -1.8818 -3.4989 -0.0000 -3.7876 19 N :fxxz -0.0000 0.0005 0.0153 -0.0097 -0.0332 0.0057 -0.0349 20 N :fyyz -0.0000 0.0005 0.0153 -0.0097 -0.0332 -0.0057 -0.0349 21 N :fzzz -0.0001 0.0001 -0.0129 0.0100 0.0277 0.0000 0.0297 22 N :fxxz 0.0003 0.0053 0.4477 -0.2237 -0.9788 -0.0755 -0.8670 23 N :fyyz 0.0003 0.0053 0.4477 -0.2237 -0.9788 0.0755 -0.8670 24 N :fzzz 0.0003 0.0044 0.2924 -0.1828 -0.6277 -0.0000 -0.6326 25 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 0.0295 -0.0219 26 N :g500 -0.0001 0.0006 -0.0034 -0.0297 0.0111 0.0000 -0.0439 27 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 0.0412 -0.0065 28 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 -0.0295 -0.0219 29 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 -0.0412 -0.0065 Orbital 8 9 10 11 12 1 N :s -0.1863 -0.0599 0.0000 -0.3407 -0.0376 2 N :s -1.3176 -0.1905 0.0000 -0.6097 -0.1951 3 N :s 2.3097 2.6217 -0.0000 7.6081 1.8165 4 N :s -19.9333 35.1637 0.0000 -20.0202 -1.3636 5 N :s -26.1979 -0.3146 0.0000 -24.4837 4.8347 6 N :pz 0.5902 0.9351 0.0000 -0.4012 -0.0682 7 N :pz -1.1500 4.6496 0.0000 0.3072 0.2329 8 N :pz 18.9668 -45.7449 -0.0000 7.0322 -4.2192 9 N :pz 6.8503 -1.9324 -0.0000 5.5204 -1.2035 10 N :dxx 0.0591 0.0301 -0.1100 0.1774 -0.0098 11 N :dyy 0.0591 0.0301 0.1100 0.1774 -0.0098 12 N :dzz 0.0766 -0.0509 -0.0000 0.1172 0.0859 13 N :dxx 0.2155 -0.1145 0.8066 0.5511 0.2655 14 N :dyy 0.2155 -0.1145 -0.8066 0.5511 0.2655 15 N :dzz -0.4642 2.6470 0.0000 0.7886 0.0335 16 N :dxx 1.7733 1.8535 -0.6361 3.0391 -0.3027 17 N :dyy 1.7733 1.8535 0.6361 3.0391 -0.3027 18 N :dzz -2.0145 7.0629 0.0000 0.8153 0.5044 19 N :fxxz -0.0241 0.0996 -0.0214 0.0062 -0.0059 20 N :fyyz -0.0241 0.0996 0.0214 0.0062 -0.0059 21 N :fzzz 0.0169 -0.0802 -0.0000 -0.0019 0.0363 22 N :fxxz -0.8106 2.8110 0.4908 0.1169 1.1044 23 N :fyyz -0.8106 2.8110 -0.4908 0.1169 1.1044 24 N :fzzz -0.4824 1.9420 0.0000 0.2321 0.1517 25 N :g500 0.0272 0.0110 -0.0514 0.0720 -0.0047 26 N :g500 0.0544 0.0220 -0.0000 0.1439 -0.0095 27 N :g500 0.0515 -0.0365 -0.0997 0.0940 0.0074 28 N :g500 0.0272 0.0110 0.0514 0.0720 -0.0047 29 N :g500 0.0515 -0.0365 0.0997 0.0940 0.0074 30 N :g500 0.0049 0.0136 -0.0000 0.0247 0.0502 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887 2 N :px 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326 3 N :px -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788 4 N :px 1.1803 -2.6326 2.1455 0.4565 -1.7934 -0.0000 -0.5223 5 N :dxz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397 6 N :dxz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 -0.0000 -0.2433 7 N :dxz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357 8 N :fxxx 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998 9 N :fxyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998 10 N :fxzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538 11 N :fxxx 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444 12 N :fxyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444 13 N :fxzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800 14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149 15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149 16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917 Orbital 8 9 10 1 N :px -0.4704 1.9256 -0.0000 2 N :px -1.1315 0.4430 -0.0000 3 N :px -0.7383 -1.0471 0.0000 4 N :px -0.8738 0.1296 -0.0000 5 N :dxz 0.3515 -0.0716 -0.0000 6 N :dxz 0.6742 -1.0619 -0.0000 7 N :dxz 2.3175 -1.2805 -0.0000 8 N :fxxx -0.0339 -0.0055 0.0496 9 N :fxyy -0.0339 -0.0055 -0.1487 10 N :fxzz -0.0574 0.1831 0.0000 11 N :fxxx -0.2597 0.2345 -0.0878 12 N :fxyy -0.2597 0.2345 0.2633 13 N :fxzz -1.6477 1.1037 -0.0000 14 N :g500 0.1955 0.1322 0.1839 15 N :g500 0.1955 0.1322 -0.5517 16 N :g500 0.2748 -0.4067 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887 2 N :py 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326 3 N :py -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788 4 N :py 1.1803 -2.6326 2.1455 0.4565 -1.7934 0.0000 -0.5223 5 N :dyz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397 6 N :dyz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 0.0000 -0.2433 7 N :dyz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357 8 N :fxxy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998 9 N :fyyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998 10 N :fyzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538 11 N :fxxy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444 12 N :fyyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444 13 N :fyzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800 14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149 15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149 16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917 Orbital 8 9 10 1 N :py -0.4704 1.9256 -0.0000 2 N :py -1.1315 0.4430 -0.0000 3 N :py -0.7383 -1.0471 0.0000 4 N :py -0.8738 0.1296 -0.0000 5 N :dyz 0.3515 -0.0716 -0.0000 6 N :dyz 0.6742 -1.0619 0.0000 7 N :dyz 2.3175 -1.2805 -0.0000 8 N :fxxy -0.0339 -0.0055 -0.1487 9 N :fyyy -0.0339 -0.0055 0.0496 10 N :fyzz -0.0574 0.1831 0.0000 11 N :fxxy -0.2597 0.2345 0.2633 12 N :fyyy -0.2597 0.2345 -0.0878 13 N :fyzz -1.6477 1.1037 -0.0000 14 N :g500 0.1955 0.1322 -0.5517 15 N :g500 0.1955 0.1322 0.1839 16 N :g500 0.2748 -0.4067 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1487 -0.2199 0.0490 0.0000 -0.8740 0.6779 -0.6780 2 N :dxy -0.6694 1.6132 -1.0157 -0.0000 2.9512 0.2084 4.3586 3 N :dxy 1.3289 -1.2722 -0.4829 0.0000 -0.9297 -0.0356 -0.4266 4 N :fxyz 0.0113 -0.0429 -0.0697 -0.0000 -0.3126 -0.3611 0.8703 5 N :fxyz -0.1509 0.9816 1.4393 -0.0000 1.1995 0.5344 0.4216 6 N :g500 0.0590 -0.1027 0.0107 0.2151 -0.2724 -0.1104 -0.4719 7 N :g500 0.0590 -0.1027 0.0107 -0.2151 -0.2724 -0.1104 -0.4719 8 N :g500 0.0824 -0.1994 -0.0470 0.0000 -0.9909 -0.1743 -1.1659 Orbital 8 1 N :dxy -3.8025 2 N :dxy 19.1309 3 N :dxy -1.0657 4 N :fxyz -0.0868 5 N :fxyz -0.9222 6 N :g500 -2.0169 7 N :g500 -2.0169 8 N :g500 -1.6044 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Fri Jan 24 07:44:33 2020 Host name : nazare116 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -109.3822218897937404 Iter. 1: Coupled cluster CC2 energy : -109.3820636980204455 Iter. 2: Coupled cluster CC2 energy : -109.3857966857291899 Iter. 3: Coupled cluster CC2 energy : -109.3863112813664458 Iter. 4: Coupled cluster CC2 energy : -109.3862492366956474 Iter. 5: Coupled cluster CC2 energy : -109.3862462828085853 Iter. 6: Coupled cluster CC2 energy : -109.3862483338955087 Iter. 7: Coupled cluster CC2 energy : -109.3862482380176147 Iter. 8: Coupled cluster CC2 energy : -109.3862481816408376 Iter. 9: Coupled cluster CC2 energy : -109.3862481841786121 CC2 energy converged to within 0.10D-07 is -109.386248184179 Final 2-norm of the CC vector function: 4.58007149D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361523253 Total MP2 energy: -109.3822218898 Total CC2 energy: -109.3862481842 +--------------------------------------------+ ! 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.140 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 0.6072139292 16.5231315247 2 0.6846542466 18.6303897547 3 0.7138764964 19.4255676230 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.779034254992823 @@ 1 2 -108.701593937598531 @@ 1 3 -108.672371687742555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0776 % Double Excitation Contribution : 4.9224 % ||T1||/||T2|| : 4.3949 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 | | 0.956472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052186 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.083142 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.052250 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.083142 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.052250 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1256 % Double Excitation Contribution : 3.8744 % ||T1||/||T2|| : 4.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.586541 | | 2 2 | 1 1 | 82 | | 0.254977 | | 3 3 | 1 1 | 97 | | 0.254977 | | 5 5 | 1 2 | 140 | | 0.680027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.040970 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.046589 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.044450 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.048687 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.048686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5598 % Double Excitation Contribution : 6.4402 % ||T1||/||T2|| : 3.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.714907 | | 5 5 | 1 2 | 140 | | 0.640988 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.083947 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.083948 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.075485 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.075485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193453 Printed all double excitations greater than 0.050755 -------------------------- 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.140 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 0.5621266177 15.2962433691 2 0.6571356604 17.8815709340 3 0.7060856289 19.2135673342 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.824121566470865 @@ 1 2 -108.729112523748228 @@ 1 3 -108.680162555239164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6985 % Double Excitation Contribution (+/-): 0.4396 % / 0.8619 % ||T1||/||T2|| : 8.7084 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 | | 0.953937 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.025872 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.025872 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.036349 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.023620 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.036349 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.023620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6863 % Double Excitation Contribution (+/-): 0.3764 % / 0.9373 % ||T1||/||T2|| : 8.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.666218 | | 5 5 | 1 2 | 140 | | 0.709535 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026319 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9211 % Double Excitation Contribution (+/-): 0.6972 % / 1.3817 % ||T1||/||T2|| : 6.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.643029 | | 2 2 | 1 1 | 82 | | -0.353597 | | 3 3 | 1 1 | 97 | | -0.353522 | | 5 5 | 1 2 | 140 | | 0.515343 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.037981 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.037982 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.032123 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.032123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028837 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5541310161 15.0786719825 2 0.6360423954 17.3075939960 3 0.6904277233 18.7874940476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.832117168050218 @@ 2 2 -108.750205788745319 @@ 2 3 -108.695820460890573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6613 % Double Excitation Contribution : 5.3387 % ||T1||/||T2|| : 4.2108 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 | | 0.942974 | | 6 5 | 2 2 | 98 | | 0.197724 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.110965 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.058190 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.087381 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.053748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194588 Printed all double excitations greater than 0.046211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3520 % Double Excitation Contribution : 4.6480 % ||T1||/||T2|| : 4.5293 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 | | 0.965527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.067202 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077744 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.049839 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.078535 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.049706 | | 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8215 % Double Excitation Contribution : 3.1785 % ||T1||/||T2|| : 5.5192 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 | | 0.966553 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.037242 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.066624 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035657 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4595308470 12.5044704337 2 0.6240195751 16.9804364138 3 0.6810747347 18.5329862814 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.926717337191477 @@ 2 2 -108.762228609032405 @@ 2 3 -108.705173449486949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.3018 % / 0.8655 % ||T1||/||T2|| : 9.2013 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 | | 0.942422 | | 6 5 | 2 2 | 98 | | 0.298939 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027715 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.021745 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.027729 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.038763 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024377 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5405 % Double Excitation Contribution (+/-): 0.4509 % / 1.0086 % ||T1||/||T2|| : 8.2169 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 | | 0.273276 | | 2 1 | 1 3 | 31 | | 0.943446 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.030458 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.026529 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038082 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9227 % Double Excitation Contribution (+/-): 0.3053 % / 0.7720 % ||T1||/||T2|| : 9.5827 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 | | 0.933135 | | 2 1 | 1 3 | 31 | | -0.279820 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.023186 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020758 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5541310161 15.0786719825 2 0.6360423954 17.3075939960 3 0.6904277233 18.7874940476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.832117168050189 @@ 3 2 -108.750205788745291 @@ 3 3 -108.695820460890573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6613 % Double Excitation Contribution : 5.3387 % ||T1||/||T2|| : 4.2108 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 | | 0.942974 | | 7 5 | 2 2 | 98 | | 0.197724 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087381 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.053748 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.110965 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.058190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194588 Printed all double excitations greater than 0.046211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3520 % Double Excitation Contribution : 4.6480 % ||T1||/||T2|| : 4.5293 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 | | 0.965527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.067202 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.078535 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.049706 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.077744 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.049839 | | 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8215 % Double Excitation Contribution : 3.1785 % ||T1||/||T2|| : 5.5192 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 | | 0.966553 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.037242 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050588 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.066624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035657 ******************************************************************************* -------------------------- 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. 97 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4595308470 12.5044704337 2 0.6240195751 16.9804364138 3 0.6810747347 18.5329862814 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.926717337191448 @@ 3 2 -108.762228609032377 @@ 3 3 -108.705173449486963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.3018 % / 0.8655 % ||T1||/||T2|| : 9.2013 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 | | 0.942422 | | 7 5 | 2 2 | 98 | | 0.298939 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038763 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024377 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.027715 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.021745 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022049 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.027729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5405 % Double Excitation Contribution (+/-): 0.4509 % / 1.0086 % ||T1||/||T2|| : 8.2169 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 | | 0.273276 | | 3 1 | 1 3 | 31 | | 0.943446 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.030458 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.026529 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037720 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9227 % Double Excitation Contribution (+/-): 0.3053 % / 0.7720 % ||T1||/||T2|| : 9.5827 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 | | 0.933135 | | 3 1 | 1 3 | 31 | | -0.279820 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024096 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.023186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020758 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7358199202 20.0226785590 2 0.7404964116 20.1499323615 3 0.9828623159 26.7450441033 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.650428263937016 @@ 4 2 -108.645751772603901 @@ 4 3 -108.403385868282811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9883 % Double Excitation Contribution : 3.0117 % ||T1||/||T2|| : 5.6749 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 | | 0.693001 | | 3 2 | 1 1 | 25 | | 0.693001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043084 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040965 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040965 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1109 % Double Excitation Contribution : 2.8891 % ||T1||/||T2|| : 5.7977 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 | | -0.693562 | | 3 2 | 1 1 | 25 | | 0.693562 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038236 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038236 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.038236 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.038236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5506 % Double Excitation Contribution : 4.4494 % ||T1||/||T2|| : 4.6341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.975855 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.048510 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.074323 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.047559 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.074323 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.047559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042187 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7280047622 19.8100172897 2 0.7412691140 20.1709586645 3 0.9729593553 26.4755708388 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.658243422021485 @@ 4 2 -108.644979070161412 @@ 4 3 -108.413288828840479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.2356 % / 0.6543 % ||T1||/||T2|| : 10.5531 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 | | 0.699292 | | 3 2 | 1 1 | 25 | | 0.699292 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006118 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004363 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004685 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006586 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005311 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004506 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004879 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008772 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.005664 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008980 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.004708 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004685 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006586 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004506 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005311 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006118 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004363 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004246 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007138 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008554 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007138 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004246 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006977 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009247 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004879 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008772 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008980 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.005664 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.004708 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006977 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009247 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010250 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.014900 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008960 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009740 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008201 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009373 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009866 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.012918 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004795 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005655 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005860 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.008910 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004588 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004619 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017617 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006007 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009217 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005247 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006929 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004715 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016549 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.004262 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004061 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011032 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009733 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.003820 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016549 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.004061 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009733 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.009866 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.012918 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004795 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005655 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005860 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.008910 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004588 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004619 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005247 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006929 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004715 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017617 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006007 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009217 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010250 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.014900 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008960 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.009740 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008201 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009373 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.003820 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.004262 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011032 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.003919 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008683 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.004564 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.003919 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008683 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.004564 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006842 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007763 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004391 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009540 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005184 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004079 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.007763 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004391 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006842 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.009540 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005184 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.003773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.2461 % / 0.7280 % ||T1||/||T2|| : 10.0828 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 | | -0.700428 | | 3 2 | 1 1 | 25 | | 0.700428 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020399 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.020399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6365 % Double Excitation Contribution (+/-): 0.3870 % / 0.9764 % ||T1||/||T2|| : 8.5054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.988717 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.026719 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.026719 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.036926 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.023793 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.036926 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.023793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023354 ******************************************************************************* -------------------------- 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 0.5176344687 14.0855504079 2 0.6027998607 16.4030186119 3 0.6405104533 17.4291760357 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.868613715486134 @@ 5 2 -108.783448323452859 @@ 5 3 -108.745737730862089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7872 % Double Excitation Contribution : 2.2128 % ||T1||/||T2|| : 6.6477 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 | | 0.670345 | | 7 3 | 1 1 | 101 | | -0.670345 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032033 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7038 % Double Excitation Contribution : 4.2962 % ||T1||/||T2|| : 4.7198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.271835 | | 5 1 | 1 3 | 57 | | 0.864751 | | 6 2 | 1 1 | 85 | | -0.241925 | | 7 3 | 1 1 | 101 | | -0.241925 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.059003 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.056057 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.061126 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.046429 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.061126 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.046429 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.046805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8184 % Double Excitation Contribution : 5.1816 % ||T1||/||T2|| : 4.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.699405 | | 5 1 | 1 3 | 57 | | -0.387980 | | 6 2 | 1 1 | 85 | | -0.375195 | | 7 3 | 1 1 | 101 | | -0.375195 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.055221 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.066579 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.051344 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.055221 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.066579 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.051344 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.072042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194749 Printed all double excitations greater than 0.045526 ******************************************************************************* -------------------------- 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 0.4263542813 11.6016901580 2 0.4659732551 12.6797772759 3 0.5861882241 15.9509929854 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.959893902879244 @@ 5 2 -108.920274929084172 @@ 5 3 -108.800059960075203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5078 % Double Excitation Contribution (+/-): 0.1515 % / 0.3406 % ||T1||/||T2|| : 14.2188 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 | | 0.651199 | | 6 2 | 2 1 | 86 | | 0.254117 | | 7 3 | 1 1 | 101 | | 0.651199 | | 7 3 | 2 1 | 102 | | 0.254117 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007281 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008344 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006542 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003565 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002977 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004250 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003220 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003483 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.003917 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.002963 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004365 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003336 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.002982 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003020 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010265 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005786 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003026 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003220 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003483 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003565 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004250 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003917 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.002963 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004365 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003336 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.002982 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003020 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005786 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003378 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003084 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008344 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007758 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006542 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005319 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010265 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007281 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005112 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.002947 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002977 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005024 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.002921 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003026 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003095 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003196 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003037 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003196 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003037 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003338 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006917 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004953 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006917 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004953 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.002853 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.002853 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005642 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.002929 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004121 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003796 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003027 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003248 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005642 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.002929 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003458 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.002973 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005459 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.002984 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006785 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.002858 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003142 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.002892 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003115 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004699 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005997 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003483 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006785 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.002858 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004699 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003009 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003338 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006917 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004953 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006917 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004953 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.002853 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.002853 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004121 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003796 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003027 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003248 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005642 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.002929 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005642 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.002929 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006785 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.002858 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004699 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005997 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003483 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003458 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.002973 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005459 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.002984 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006785 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.002858 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003142 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.002892 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003115 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004699 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003009 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003220 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003220 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007758 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005319 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005112 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.002947 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005024 | | 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.002921 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003378 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003095 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.002806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.1302 % / 0.3898 % ||T1||/||T2|| : 13.8305 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 | | -0.662002 | | 6 2 | 2 1 | 86 | | -0.233173 | | 7 3 | 1 1 | 101 | | 0.662002 | | 7 3 | 2 1 | 102 | | 0.233173 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007551 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003739 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009481 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006246 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003612 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004315 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006132 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003390 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005777 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003395 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003616 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003935 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003530 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003258 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003774 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003320 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003568 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003469 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004803 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003421 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003287 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003420 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010704 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003361 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004809 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003301 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003320 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003568 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.003612 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004315 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003616 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003469 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004803 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003421 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003287 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003420 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003361 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004809 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003935 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003258 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003774 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007579 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003739 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003022 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009481 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006857 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006246 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010704 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007551 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006132 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003656 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003390 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005777 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003395 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003301 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003530 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003396 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006924 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005069 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004129 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003735 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004282 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003980 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003113 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003341 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005343 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.002903 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003241 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003797 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003044 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003308 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004657 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005972 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003232 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006459 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003296 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003318 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004585 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.002947 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002977 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003396 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004129 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003735 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006924 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005069 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004282 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003980 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003113 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003341 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005343 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.002903 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.002947 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003308 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003044 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003241 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.003797 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004657 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005972 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003232 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006459 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003296 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003318 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004585 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.002977 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003715 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003404 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003087 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003249 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003752 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003269 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003577 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003715 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003404 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003087 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003249 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007579 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003022 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006857 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003752 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003656 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003269 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.3802 % / 0.8545 % ||T1||/||T2|| : 8.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.309552 | | 5 1 | 1 3 | 57 | | 0.917264 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034182 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4348764555 11.8335903142 2 0.7130293260 19.4025149420 3 0.7277397773 19.8028066846 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.951371728688983 @@ 6 2 -108.673218858206852 @@ 6 3 -108.658508406892992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7636 % Double Excitation Contribution : 4.2364 % ||T1||/||T2|| : 4.7545 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 | | 0.940834 | | 6 1 | 2 3 | 34 | | 0.251030 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072598 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.046411 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050909 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.092677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9171 % Double Excitation Contribution : 5.0829 % ||T1||/||T2|| : 4.3213 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 | | 0.960138 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.053376 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.086604 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.085548 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.053363 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058447 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.054562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4779 % Double Excitation Contribution : 3.5221 % ||T1||/||T2|| : 5.2337 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 | | 0.970192 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061394 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054777 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.055537 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.043008 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.045696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.037535 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3839778701 10.4485693519 2 0.7022518352 19.1092444995 3 0.7255963546 19.7444811854 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.002270314062031 @@ 6 2 -108.683996348988188 @@ 6 3 -108.660651829613471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.2939 % / 0.7420 % ||T1||/||T2|| : 9.7739 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 | | 0.945527 | | 6 1 | 2 3 | 34 | | 0.296748 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034734 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.022308 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024544 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.4035 % / 1.0109 % ||T1||/||T2|| : 8.3489 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 | | 0.848504 | | 5 2 | 1 1 | 49 | | -0.451688 | | 6 1 | 2 3 | 34 | | -0.199853 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.025829 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036356 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.030203 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.037019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.3908 % / 0.9661 % ||T1||/||T2|| : 8.5265 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 | | 0.459698 | | 5 2 | 1 1 | 49 | | 0.871866 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029490 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.024521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023297 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4348764555 11.8335903142 2 0.7130293260 19.4025149420 3 0.7277397773 19.8028066846 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.951371728688954 @@ 7 2 -108.673218858206823 @@ 7 3 -108.658508406893006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7636 % Double Excitation Contribution : 4.2364 % ||T1||/||T2|| : 4.7545 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 | | 0.940834 | | 7 1 | 2 3 | 34 | | 0.251030 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.092677 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050909 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.046411 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9171 % Double Excitation Contribution : 5.0829 % ||T1||/||T2|| : 4.3213 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 | | 0.960138 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.053363 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.085548 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.086604 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.053376 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058447 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.054562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4779 % Double Excitation Contribution : 3.5221 % ||T1||/||T2|| : 5.2337 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 | | 0.970192 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.055537 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.043008 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.045696 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054777 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.037535 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3839778701 10.4485693519 2 0.7022518352 19.1092444995 3 0.7255963546 19.7444811854 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.002270314062002 @@ 7 2 -108.683996348988160 @@ 7 3 -108.660651829613471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.2939 % / 0.7420 % ||T1||/||T2|| : 9.7739 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 | | 0.945527 | | 7 1 | 2 3 | 34 | | 0.296748 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024544 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.022308 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024443 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.4035 % / 1.0109 % ||T1||/||T2|| : 8.3489 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 | | 0.848504 | | 5 3 | 1 1 | 57 | | -0.451688 | | 7 1 | 2 3 | 34 | | -0.199853 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.030203 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.037019 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.025829 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.3908 % / 0.9661 % ||T1||/||T2|| : 8.5265 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 | | 0.459698 | | 5 3 | 1 1 | 57 | | 0.871866 | +-----------------------------------------------------------------------------+ | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.024521 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023297 ******************************************************************************* -------------------------- 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. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5015829292 13.6487657998 2 0.5176343816 14.0855480371 3 0.9185803187 24.9958419809 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.884665254972461 @@ 8 2 -108.868613802610852 @@ 8 3 -108.467667865441285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1033 % Double Excitation Contribution : 1.8967 % ||T1||/||T2|| : 7.1919 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 | | 0.665912 | | 6 3 | 2 1 | 42 | | 0.211902 | | 7 2 | 1 1 | 25 | | -0.665910 | | 7 2 | 2 1 | 26 | | -0.211901 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007077 | | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006360 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007247 | | 5 3 1 2 | 1 12 2 1 | 29 36 | 5979 | 0.005560 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008123 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007175 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006610 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006929 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006228 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006692 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007380 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010687 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007957 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007601 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006632 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.015107 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008237 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007601 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008670 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007330 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006929 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006228 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006692 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.015107 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008237 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007601 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008670 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007380 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010687 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007957 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007601 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006632 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007330 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008123 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007175 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006610 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007077 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006360 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007247 | | 1 2 5 3 | 1 3 2 1 | 144 42 | 7114 | -0.005560 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007015 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014737 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010407 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014737 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.010407 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008950 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.008427 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.005654 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006393 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006845 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.005801 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012055 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006017 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012055 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.006017 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006576 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006576 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.006140 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.006140 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.014252 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.005858 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.014252 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.005858 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009529 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009529 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006210 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007015 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014737 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.010407 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014737 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010407 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012055 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006017 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008950 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.008427 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.005655 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006392 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006844 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.005801 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012055 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.006017 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.014252 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.005858 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006576 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.006140 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006576 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.006140 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009529 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.014252 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.005858 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009529 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006209 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006929 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006228 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.012619 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.007274 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.006755 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.007601 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.005594 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007280 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.005722 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.009059 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010274 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006692 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.007024 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.007409 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.005795 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007935 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009105 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007330 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.005668 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010231 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005694 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017296 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.011694 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006475 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007601 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007632 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006017 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007838 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006929 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006228 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017297 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.011694 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006474 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007601 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007633 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010274 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006692 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.007024 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.007408 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007935 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009105 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007330 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.012620 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.007274 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.006755 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.007601 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.005594 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.005668 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010230 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006016 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.009058 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.005794 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007838 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007278 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.005722 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.005509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7872 % Double Excitation Contribution : 2.2128 % ||T1||/||T2|| : 6.6477 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 | | 0.670343 | | 7 2 | 1 1 | 25 | | 0.670349 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032031 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4095 % Double Excitation Contribution : 3.5905 % ||T1||/||T2|| : 5.1818 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 | | 0.660913 | | 7 2 | 2 1 | 26 | | 0.665653 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008816 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010175 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025963 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.007590 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.030763 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009045 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.030953 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.009095 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025795 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010250 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008719 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.010927 | | 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | 0.008000 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012688 | | 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.010322 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | -0.011594 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.013461 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014168 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.017666 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007785 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.014770 | | 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.016354 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012290 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017635 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007742 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011284 | | 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | -0.007833 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012779 | | 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.010396 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011019 | | 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.008074 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | -0.011598 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.013320 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014314 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.017668 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007810 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.014903 | | 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.016391 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.012379 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007687 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017510 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | 0.011203 | | 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | -0.007776 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.037136 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.017182 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.029258 | | 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011865 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.011611 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.024634 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.030034 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019771 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.017162 | | 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.009018 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.010668 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.026252 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010525 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.015933 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019281 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.017928 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034622 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.007704 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015543 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.013564 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.019726 | | 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.014821 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.034364 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.007646 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.015430 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.029810 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.019625 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017037 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.026060 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010450 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.015816 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.036899 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.017068 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019141 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.017798 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.013466 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.024445 | | 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008955 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.010580 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.019583 | | 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | 0.014715 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.029047 | | 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011781 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.011527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.196377 Printed all double excitations greater than 0.007579 ******************************************************************************* -------------------------- 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. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4659720490 12.6797444559 2 0.5012579594 13.6399229219 3 0.9071217557 24.6840386201 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.920276135198989 @@ 8 2 -108.884990224765275 @@ 8 3 -108.479126428460049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.1302 % / 0.3898 % ||T1||/||T2|| : 13.8302 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 | | 0.662008 | | 6 3 | 2 1 | 42 | | 0.233178 | | 7 2 | 1 1 | 25 | | 0.661995 | | 7 2 | 2 1 | 26 | | 0.233172 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003118 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003060 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.003355 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003573 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003753 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003124 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003320 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003190 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004931 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003949 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003015 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.003775 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006003 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004503 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003699 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003320 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007578 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.003774 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003022 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006003 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006858 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004503 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003698 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003191 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004931 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003949 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003015 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.003355 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003656 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003573 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003753 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003124 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003118 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003060 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003396 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006924 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005069 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004130 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003735 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004283 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003981 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003113 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003341 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005344 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.002903 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003241 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003797 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003308 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.002947 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003044 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004658 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005974 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003232 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003270 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003296 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003318 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006460 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004585 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.002977 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003396 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004129 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003735 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006924 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005069 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005344 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.002903 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004283 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003980 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003113 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003341 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006460 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003308 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003044 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.002947 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004585 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003241 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003797 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004658 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005973 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003233 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003270 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003297 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003319 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.002977 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003715 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003404 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003568 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003087 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005799 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003472 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.003117 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003752 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004182 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003469 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.004803 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003250 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003421 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003288 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003420 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.003611 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004316 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003577 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003362 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004810 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008643 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004557 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.003535 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003055 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003617 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003404 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003568 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003087 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008642 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004557 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003535 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003055 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003469 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.004802 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003250 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003421 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003288 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003420 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003611 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004316 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003577 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007578 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005798 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003022 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003472 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006858 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003117 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003752 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003361 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004809 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004181 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003656 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3112 % Double Excitation Contribution (+/-): 0.1623 % / 0.5265 % ||T1||/||T2|| : 12.0072 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 | | 0.669912 | | 6 3 | 2 1 | 42 | | 0.213436 | | 7 2 | 1 1 | 25 | | -0.669904 | | 7 2 | 2 1 | 26 | | -0.213433 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003614 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004517 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003671 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004331 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003392 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003927 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003485 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.003365 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006478 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003611 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.003680 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004259 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006496 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004543 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004025 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003480 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003687 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.003927 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003485 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.003365 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007706 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.004259 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003940 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006496 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007541 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004543 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004025 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006478 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003611 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003680 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003480 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003687 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004516 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004365 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003671 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004331 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003392 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003614 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003528 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004353 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.003897 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004353 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003897 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015701 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006210 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006154 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009003 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.011647 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.003724 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006219 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.003724 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004993 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003442 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003387 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.003808 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005425 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004775 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006113 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003480 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003429 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003364 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003727 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005425 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003528 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004353 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003897 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004353 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003897 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015701 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006210 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.006154 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.011647 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006219 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004993 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003443 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003727 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005425 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005425 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003387 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003807 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004775 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006113 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003480 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003429 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003364 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.003927 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003485 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003781 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.005799 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004778 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003499 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005507 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003660 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005164 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003365 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003533 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.003503 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.003722 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003597 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003986 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004576 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003687 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003670 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005145 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003388 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.009236 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004760 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.003790 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003941 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003321 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003927 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003485 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003781 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009235 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004760 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003790 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003660 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005164 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003365 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003533 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003503 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003722 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003986 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004576 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003687 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007706 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005799 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003940 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004778 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007542 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003499 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003670 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005145 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005507 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004365 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003597 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003941 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003389 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.003320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8278 % Double Excitation Contribution (+/-): 0.3175 % / 0.8547 % ||T1||/||T2|| : 9.1821 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 | | -0.231032 | | 6 3 | 2 1 | 42 | | 0.658070 | | 7 2 | 1 1 | 25 | | -0.231008 | | 7 2 | 2 1 | 26 | | 0.657999 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006627 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007284 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009774 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012239 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012235 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004548 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | -0.004379 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009776 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.017543 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007284 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | 0.008853 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006627 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006093 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005054 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005603 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009827 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010277 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005545 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005761 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005546 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.009307 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005623 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004547 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006730 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.009856 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005758 | | 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.004805 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004334 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006306 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004723 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005601 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006091 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005054 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009826 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010278 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005762 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.009306 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005622 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005778 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.005910 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004549 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006731 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.009858 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005760 | | 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.004805 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004334 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006307 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004724 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016669 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008164 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.015485 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005871 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | 0.006693 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.013312 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009119 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.015176 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007141 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010383 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.007175 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008925 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005276 | | 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004470 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.006262 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.013472 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005316 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.008384 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010372 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009994 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | 0.007333 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | -0.009072 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015644 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007353 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007058 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.006978 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.010122 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007549 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015647 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007353 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009118 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.015176 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007143 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010385 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005278 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007175 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008924 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.013474 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005318 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.008384 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016673 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004548 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008164 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | 0.004380 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010375 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009997 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | 0.007334 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | -0.009074 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007059 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.006979 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.017545 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.013314 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004470 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | -0.008855 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.006264 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.010124 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007550 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.015487 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005871 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | 0.006695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.004331 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 : -109.3862481841786121 Iter. 1: Coupled cluster CCSD energy : -109.3801730140866368 Iter. 2: Coupled cluster CCSD energy : -109.3868960175539513 Iter. 3: Coupled cluster CCSD energy : -109.3876694324874279 Iter. 4: Coupled cluster CCSD energy : -109.3878381647872402 Iter. 5: Coupled cluster CCSD energy : -109.3878629801144768 Iter. 6: Coupled cluster CCSD energy : -109.3878705863310188 Iter. 7: Coupled cluster CCSD energy : -109.3878712978984140 Iter. 8: Coupled cluster CCSD energy : -109.3878713240541742 Iter. 9: Coupled cluster CCSD energy : -109.3878713172093455 CCSD energy converged to within 0.10D-07 is -109.387871317209 Final 2-norm of the CC vector function: 1.02159252D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3862481842 Total CCSD energy: -109.3878713172 +--------------------------------------------+ ! 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 0.6120805491 16.6555589883 2 0.6819988307 18.5581322129 3 0.7271228468 19.7860191514 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.775790768134001 @@ 1 2 -108.705872486511325 @@ 1 3 -108.660748470436999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4650 % Double Excitation Contribution : 5.5350 % ||T1||/||T2|| : 4.1312 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 | | 0.952004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.057077 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079913 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.052900 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079913 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.052900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194386 Printed all double excitations greater than 0.047053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7075 % Double Excitation Contribution : 5.2925 % ||T1||/||T2|| : 4.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.597132 | | 2 2 | 1 1 | 82 | | 0.268929 | | 3 3 | 1 1 | 97 | | 0.268928 | | 5 5 | 1 2 | 140 | | 0.653830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.046600 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.051373 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.047328 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.050258 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.050258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194636 Printed all double excitations greater than 0.046011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0458 % Double Excitation Contribution : 6.9542 % ||T1||/||T2|| : 3.6578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.691641 | | 5 5 | 1 2 | 140 | | 0.656427 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.082071 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.082071 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.068769 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.068769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192920 Printed all double excitations greater than 0.052742 -------------------------- 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 0.5636194319 15.3368649101 2 0.6574195852 17.8892969209 3 0.7075091063 19.2523021235 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.824251885293236 @@ 1 2 -108.730451731976601 @@ 1 3 -108.680362210912349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6655 % Double Excitation Contribution (+/-): 0.3412 % / 0.9934 % ||T1||/||T2|| : 8.5984 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 | | 0.943291 | | 5 5 | 1 2 | 140 | | -0.231523 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.036250 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024372 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.036250 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5080 % Double Excitation Contribution (+/-): 0.2588 % / 1.2333 % ||T1||/||T2|| : 8.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.698284 | | 5 5 | 1 2 | 140 | | 0.671626 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.025696 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.025696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8652 % Double Excitation Contribution (+/-): 0.3229 % / 0.8119 % ||T1||/||T2|| : 9.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.224556 | | 2 2 | 1 1 | 82 | | -0.659046 | | 3 3 | 1 1 | 97 | | -0.659016 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021305 ******************************************************************************* -------------------------- 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 0.5467419220 14.8776045029 2 0.6391972551 17.3934420955 3 0.6842014199 18.6180677144 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.841129395222296 @@ 2 2 -108.748674062073547 @@ 2 3 -108.703669897291135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4608 % Double Excitation Contribution : 8.5392 % ||T1||/||T2|| : 3.2727 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 | | 0.923958 | | 6 5 | 2 2 | 98 | | 0.204195 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.162677 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.074443 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.098855 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.059944 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.063347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191270 Printed all double excitations greater than 0.058444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6725 % Double Excitation Contribution : 5.3275 % ||T1||/||T2|| : 4.2155 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 | | 0.960502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.074218 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.075664 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.051016 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.077321 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.050853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0795 % Double Excitation Contribution : 3.9205 % ||T1||/||T2|| : 4.9504 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 | | 0.962957 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.043194 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062305 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045378 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.043914 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039601 ******************************************************************************* -------------------------- 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 0.4557115870 12.4005430830 2 0.6258635540 17.0306136313 3 0.6738659669 18.3368257303 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.932159730203182 @@ 2 2 -108.762007763193083 @@ 2 3 -108.714005350348017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5361 % Double Excitation Contribution (+/-): 0.2258 % / 1.2381 % ||T1||/||T2|| : 8.2044 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 | | 0.938899 | | 6 5 | 2 2 | 98 | | 0.304283 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028139 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.025212 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.049738 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.028834 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4875 % Double Excitation Contribution (+/-): 0.3210 % / 1.1916 % ||T1||/||T2|| : 8.0694 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 | | 0.288258 | | 2 1 | 1 3 | 31 | | 0.936208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.025294 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038237 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7115 % Double Excitation Contribution (+/-): 0.2631 % / 1.0253 % ||T1||/||T2|| : 8.7528 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 | | 0.926689 | | 2 1 | 1 3 | 31 | | -0.295938 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.025121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022702 ******************************************************************************* -------------------------- 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 0.5467419220 14.8776045029 2 0.6391972551 17.3934420955 3 0.6842014199 18.6180677144 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.841129395222296 @@ 3 2 -108.748674062073604 @@ 3 3 -108.703669897291135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4608 % Double Excitation Contribution : 8.5392 % ||T1||/||T2|| : 3.2727 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 | | 0.923958 | | 7 5 | 2 2 | 98 | | 0.204195 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.059944 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.098855 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.162677 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.074443 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.063347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191270 Printed all double excitations greater than 0.058444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6725 % Double Excitation Contribution : 5.3275 % ||T1||/||T2|| : 4.2155 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 | | 0.960502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.074218 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077321 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.050853 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.075664 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.051016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0795 % Double Excitation Contribution : 3.9205 % ||T1||/||T2|| : 4.9504 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 | | 0.962957 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.043194 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045378 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062305 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.043914 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039601 ******************************************************************************* -------------------------- 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 0.4557115870 12.4005430830 2 0.6258635540 17.0306136313 3 0.6738659669 18.3368257303 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.932159730203182 @@ 3 2 -108.762007763193139 @@ 3 3 -108.714005350348032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5361 % Double Excitation Contribution (+/-): 0.2258 % / 1.2381 % ||T1||/||T2|| : 8.2044 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 | | 0.938899 | | 7 5 | 2 2 | 98 | | 0.304283 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.049738 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.028834 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028139 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025867 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.025212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4875 % Double Excitation Contribution (+/-): 0.3210 % / 1.1916 % ||T1||/||T2|| : 8.0694 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 | | 0.288258 | | 3 1 | 1 3 | 31 | | 0.936208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.025294 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037098 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7115 % Double Excitation Contribution (+/-): 0.2631 % / 1.0253 % ||T1||/||T2|| : 8.7528 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 | | 0.926689 | | 3 1 | 1 3 | 31 | | -0.295938 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.025121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022702 ******************************************************************************* -------------------------- 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 0.7274952523 19.7961528209 2 0.7321250889 19.9221370831 3 0.9442055529 25.6931400721 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.660376064922943 @@ 4 2 -108.655746228336056 @@ 4 3 -108.443665764345937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0125 % Double Excitation Contribution : 3.9875 % ||T1||/||T2|| : 4.9069 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 | | 0.689214 | | 3 2 | 1 1 | 25 | | 0.689214 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040775 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1771 % Double Excitation Contribution : 3.8229 % ||T1||/||T2|| : 5.0158 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 | | -0.689936 | | 3 2 | 1 1 | 25 | | 0.689936 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.008660 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010047 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010047 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | -0.008660 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013401 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011508 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.010626 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010883 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.013401 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011508 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.010883 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.021606 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015048 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.029816 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.016866 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.013401 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.010883 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011508 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.010626 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013401 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.010883 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011508 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014364 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014364 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014364 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014364 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.025230 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.009587 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.021606 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.029816 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015048 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.016866 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.025230 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.009587 | | 4 1 1 1 | 2 21 3 1 | 18 21 | 13962 | -0.007828 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.008765 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.032653 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019063 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.008765 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020442 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.028541 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011382 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020631 | | 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | 0.008061 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010467 | | 3 1 2 1 | 9 21 1 1 | 33 21 | 13977 | 0.007828 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.008765 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.035882 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013134 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016202 | | 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | -0.008201 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.008606 | | 2 1 3 1 | 9 4 1 3 | 48 58 | 16582 | -0.007828 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008468 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.035882 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.008737 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.018577 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.035882 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.008737 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.018577 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.028541 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.011382 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020631 | | 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | 0.008061 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.010467 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | 0.008606 | | 3 2 2 2 | 9 13 1 1 | 33 94 | 19087 | -0.007828 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008468 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.035882 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013134 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016202 | | 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | 0.008201 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.032653 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019063 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.008765 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020442 | | 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | -0.008061 | | 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | 0.008061 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.010515 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.008609 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.011973 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009202 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.030696 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.017880 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.010515 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.008609 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008248 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.008738 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.011973 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009202 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.030696 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.017880 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008248 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.008738 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010612 | | 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | 0.008198 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010612 | | 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | -0.008198 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.008050 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.020968 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.014107 | | 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.008004 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.008717 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.022969 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.014107 | | 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | -0.007867 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.008849 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.010051 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009465 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.008717 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.020968 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.014107 | | 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | 0.007867 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.008050 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.010051 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.022969 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.014107 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009465 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.008849 | | 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.008004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.007821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0089 % Double Excitation Contribution : 63.9911 % ||T1||/||T2|| : 0.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.598015 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.355283 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.617220 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.196621 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.196621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.120015 Printed all double excitations greater than 0.159989 ******************************************************************************* -------------------------- 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 0.7199127872 19.5898234491 2 0.7327186810 19.9382895455 3 0.9704819400 26.4081569393 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.667958530048665 @@ 4 2 -108.655152636245475 @@ 4 3 -108.417389377168206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8928 % Double Excitation Contribution (+/-): 0.2242 % / 0.8830 % ||T1||/||T2|| : 9.4507 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 | | 0.698334 | | 3 2 | 1 1 | 25 | | 0.698334 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004338 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004798 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004798 | | 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004338 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005725 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005006 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004222 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006756 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005764 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005409 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004630 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010331 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007363 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013928 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008046 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004222 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006756 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005409 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005764 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005725 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005006 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007399 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007588 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007399 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008716 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012917 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.004537 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004630 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010331 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013928 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007363 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.008046 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008716 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.012917 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.004537 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011162 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017006 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008462 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009617 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004475 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008333 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010438 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010363 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014624 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004740 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005960 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006064 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010436 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004571 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005306 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016551 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006924 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008263 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004366 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004532 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006293 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004337 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015720 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004325 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009172 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009214 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015720 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.004325 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009214 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010363 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.014624 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004740 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005960 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006064 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010436 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004571 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005306 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004532 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006293 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004337 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016551 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006924 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.008263 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004366 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011162 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017006 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008462 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.009617 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004475 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008333 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010438 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009172 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005859 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004373 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005985 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004560 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015043 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.008766 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005859 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004373 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004571 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005985 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004560 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015043 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.008766 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004571 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005164 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005164 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.004876 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006476 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.004347 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008276 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004682 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.004388 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005012 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.012741 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007261 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004824 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005208 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005012 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008276 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004682 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004824 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.004876 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.004347 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006476 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.012741 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007261 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005208 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | -0.004388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.004209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7814 % Double Excitation Contribution (+/-): 0.2359 % / 0.9827 % ||T1||/||T2|| : 9.0033 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 | | -0.699283 | | 3 2 | 1 1 | 25 | | 0.699283 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005890 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005018 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005018 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005936 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005154 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005936 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005154 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005088 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010971 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007635 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.014694 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008683 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005936 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005154 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005936 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005154 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007803 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.004783 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.004783 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005695 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006108 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005695 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009701 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013204 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.004651 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005088 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010971 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.014694 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007635 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008683 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009701 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013204 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.004651 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.004454 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011096 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017254 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008222 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009483 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004454 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008276 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010415 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010238 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014668 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004699 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005975 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005994 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010495 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004555 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005346 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.004454 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.018918 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007036 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008436 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004860 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006413 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017152 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010412 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009225 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.017152 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009225 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.010238 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014668 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004699 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.005975 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.005994 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.010495 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004555 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005346 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004860 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006413 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.018918 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007036 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008436 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.011096 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.017254 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008222 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009483 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.004454 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.008276 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.010415 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010412 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005751 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004447 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.005811 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004479 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.015112 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009116 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005751 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.004447 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004636 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005811 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004479 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015112 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009116 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004636 | | 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | 0.004574 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005166 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005166 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.006422 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007576 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007688 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007964 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005075 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005169 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004470 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.014480 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.009215 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006014 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.004470 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007964 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005075 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.006422 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.007688 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007576 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.014480 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.009215 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006014 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.004416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3843 % Double Excitation Contribution (+/-): 0.2823 % / 1.3334 % ||T1||/||T2|| : 7.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.986581 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.040674 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.026067 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.040674 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.026067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025422 ******************************************************************************* -------------------------- 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 0.5072824470 13.8038575694 2 0.6042935582 16.4436641866 3 0.6451211505 17.5546394878 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.880588870169021 @@ 5 2 -108.783577759052690 @@ 5 3 -108.742750166726196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6070 % Double Excitation Contribution : 3.3930 % ||T1||/||T2|| : 5.3360 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 | | 0.664986 | | 6 2 | 2 1 | 86 | | 0.197621 | | 7 3 | 1 1 | 101 | | -0.664986 | | 7 3 | 2 1 | 102 | | -0.197621 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.055501 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.055501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1049 % Double Excitation Contribution : 4.8951 % ||T1||/||T2|| : 4.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.379268 | | 5 1 | 1 3 | 57 | | 0.785605 | | 6 2 | 1 1 | 85 | | -0.290252 | | 7 3 | 1 1 | 101 | | -0.290252 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063505 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053704 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.047322 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.047322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8360 % Double Excitation Contribution : 6.1640 % ||T1||/||T2|| : 3.9017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.624335 | | 5 1 | 1 3 | 57 | | -0.517198 | | 6 2 | 1 1 | 85 | | -0.345990 | | 7 3 | 1 1 | 101 | | -0.345990 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.059548 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.062367 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.050000 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.059548 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.062367 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.050000 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.060385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049655 ******************************************************************************* -------------------------- 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 0.4149092141 11.2902540359 2 0.4572552140 12.4425473109 3 0.5875423212 15.9878398411 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.972962103155126 @@ 5 2 -108.930616103183723 @@ 5 3 -108.800328996035375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4129 % Double Excitation Contribution (+/-): 0.1482 % / 0.4388 % ||T1||/||T2|| : 13.0128 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 | | 0.649801 | | 6 2 | 2 1 | 86 | | 0.257103 | | 7 3 | 1 1 | 101 | | 0.649801 | | 7 3 | 2 1 | 102 | | 0.257103 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006234 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007172 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005286 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003992 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004709 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003299 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003141 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004216 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003765 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009812 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006612 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003113 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003109 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003299 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003141 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003992 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004709 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004216 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003765 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006612 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003113 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003109 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003233 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007172 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008092 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005286 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005482 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009812 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006234 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004478 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003318 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004992 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003097 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003397 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003346 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003165 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003397 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003346 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003165 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003735 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007967 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005674 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007967 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005674 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003761 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003761 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007849 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003776 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003277 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004686 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004746 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003518 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003593 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003251 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007849 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003776 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003277 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005615 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003935 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003819 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007677 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004430 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008536 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003939 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003564 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003092 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004017 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005706 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003166 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005862 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003432 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008536 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003939 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005706 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003166 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003895 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003167 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003735 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007967 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005674 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007967 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005674 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003761 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003761 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004686 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004746 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003518 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003593 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007849 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003776 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003251 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007849 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003776 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003277 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003277 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008536 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003939 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005706 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003166 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005862 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003432 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005615 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003935 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003819 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007677 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004430 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008536 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003939 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003564 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003092 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004017 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005706 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003166 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003895 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003167 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003299 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003299 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008092 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005482 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004478 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003318 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004992 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003233 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 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 : 12.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3750 % Double Excitation Contribution (+/-): 0.1120 % / 0.5130 % ||T1||/||T2|| : 12.6098 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 | | -0.660552 | | 6 2 | 2 1 | 86 | | -0.236074 | | 7 3 | 1 1 | 101 | | 0.660552 | | 7 3 | 2 1 | 102 | | 0.236074 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006229 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010361 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006956 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003458 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004822 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006415 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004046 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006400 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003627 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003952 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004229 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003826 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003493 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003966 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003183 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003412 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005112 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004055 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003276 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010050 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003522 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005668 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003228 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003183 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003412 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.003458 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004822 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003952 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005112 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004055 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003276 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003522 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005668 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003228 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004229 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003493 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003966 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005260 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010361 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005227 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006956 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010050 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006229 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006415 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004046 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006400 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003627 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003826 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003823 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008133 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005958 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004247 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004163 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003737 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004671 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004968 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003759 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003731 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003637 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003342 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007790 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003799 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003318 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006422 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004324 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003552 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003791 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004238 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008016 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004509 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008366 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003843 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003563 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004169 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005652 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003880 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003823 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004247 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004163 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008133 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005958 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003737 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004671 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004968 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003759 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003731 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003637 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003342 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007790 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003799 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003318 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003791 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003552 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006422 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004324 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004238 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008016 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004509 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008366 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003843 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003563 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004169 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005652 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003880 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003736 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004462 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003945 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005134 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003525 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005209 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003374 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005291 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003813 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003736 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004462 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003945 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005134 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005260 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003525 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005227 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005209 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003374 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005291 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7367 % Double Excitation Contribution (+/-): 0.2531 % / 1.0102 % ||T1||/||T2|| : 8.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.381114 | | 5 1 | 1 3 | 57 | | 0.886125 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.022641 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031116 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022479 ******************************************************************************* -------------------------- 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 0.4335889090 11.7985543914 2 0.7144120128 19.4401397635 3 0.7232625202 19.6809743224 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.954282408229204 @@ 6 2 -108.673459304447874 @@ 6 3 -108.664608796987608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5409 % Double Excitation Contribution : 5.4591 % ||T1||/||T2|| : 4.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.933110 | | 6 1 | 2 3 | 34 | | 0.255988 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.074821 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.058506 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6353 % Double Excitation Contribution : 6.3647 % ||T1||/||T2|| : 3.8356 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 | | 0.947298 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.056960 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.089504 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.086055 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.057117 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.058945 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.050885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193531 Printed all double excitations greater than 0.050457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7938 % Double Excitation Contribution : 4.2062 % ||T1||/||T2|| : 4.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.967837 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.043240 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044302 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053098 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046292 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.059191 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042757 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.044000 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.042515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 ******************************************************************************* -------------------------- 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 0.3818991081 10.3920033587 2 0.7009886642 19.0748718691 3 0.7210343621 19.6203430566 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.005972209154521 @@ 6 2 -108.686882652982547 @@ 6 3 -108.666836955075098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8208 % Double Excitation Contribution (+/-): 0.2312 % / 0.9480 % ||T1||/||T2|| : 9.1546 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 | | 0.942412 | | 6 1 | 2 3 | 34 | | 0.303202 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041148 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.024932 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023801 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.022615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4164 % Double Excitation Contribution (+/-): 0.2499 % / 1.3338 % ||T1||/||T2|| : 7.8832 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 | | 0.822784 | | 5 2 | 1 1 | 49 | | -0.478067 | | 6 1 | 2 3 | 34 | | -0.230402 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036883 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.038524 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.025265 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.028643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4185 % Double Excitation Contribution (+/-): 0.2845 % / 1.2969 % ||T1||/||T2|| : 7.8887 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 | | 0.479536 | | 5 2 | 1 1 | 49 | | 0.858485 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025151 ******************************************************************************* -------------------------- 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 0.4335889090 11.7985543914 2 0.7144120128 19.4401397635 3 0.7232625202 19.6809743224 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.954282408229190 @@ 7 2 -108.673459304447945 @@ 7 3 -108.664608796987622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5409 % Double Excitation Contribution : 5.4591 % ||T1||/||T2|| : 4.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.933110 | | 7 1 | 2 3 | 34 | | 0.255988 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117448 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.058506 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.074821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6353 % Double Excitation Contribution : 6.3647 % ||T1||/||T2|| : 3.8356 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 | | 0.947298 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.057117 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.086055 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.089504 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.056960 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.050885 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.058945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193531 Printed all double excitations greater than 0.050457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7938 % Double Excitation Contribution : 4.2062 % ||T1||/||T2|| : 4.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.967837 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.043240 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044302 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.059191 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042757 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.044000 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.042515 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046292 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 ******************************************************************************* -------------------------- 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 0.3818991081 10.3920033587 2 0.7009886642 19.0748718691 3 0.7210343621 19.6203430566 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.005972209154521 @@ 7 2 -108.686882652982575 @@ 7 3 -108.666836955075112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8208 % Double Excitation Contribution (+/-): 0.2312 % / 0.9480 % ||T1||/||T2|| : 9.1546 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 | | 0.942412 | | 7 1 | 2 3 | 34 | | 0.303202 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023801 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.024932 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.022615 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4164 % Double Excitation Contribution (+/-): 0.2499 % / 1.3338 % ||T1||/||T2|| : 7.8832 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 | | 0.822784 | | 5 3 | 1 1 | 57 | | -0.478067 | | 7 1 | 2 3 | 34 | | -0.230402 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.038524 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036883 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.025265 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.028643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4185 % Double Excitation Contribution (+/-): 0.2845 % / 1.2969 % ||T1||/||T2|| : 7.8887 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 | | 0.479536 | | 5 3 | 1 1 | 57 | | 0.858485 | +-----------------------------------------------------------------------------+ | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025151 ******************************************************************************* -------------------------- 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 0.4944017957 13.4533572170 2 0.5072824095 13.8038565481 3 0.9109794834 24.7890127303 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.893469521505850 @@ 8 2 -108.880588907701480 @@ 8 3 -108.476891833806334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5592 % Double Excitation Contribution : 2.4408 % ||T1||/||T2|| : 6.3222 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 | | 0.663114 | | 6 3 | 2 1 | 42 | | 0.214081 | | 7 2 | 1 1 | 25 | | -0.663113 | | 7 2 | 2 1 | 26 | | -0.214081 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009378 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007943 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008471 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007756 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006476 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008811 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007922 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.010512 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010019 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009546 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008196 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010239 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.015776 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008540 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010239 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009144 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010647 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007694 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008811 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007922 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.010512 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.015776 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008540 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010239 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009144 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010019 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009546 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008196 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010239 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010647 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007694 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008471 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007756 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006476 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009378 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007943 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007605 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016190 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011807 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016190 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011807 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006994 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006994 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006918 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008957 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010149 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007570 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007652 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.016005 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007548 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.016005 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007548 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.006555 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.006555 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007519 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007519 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007028 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007028 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017509 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007962 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017509 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007962 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011520 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011520 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008446 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006449 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007605 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016190 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011807 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016190 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011807 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006994 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006994 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.016005 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007548 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.006555 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006918 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008957 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010149 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007570 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007652 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.016005 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007548 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.006555 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017509 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007962 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007519 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007028 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007519 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007028 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011520 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017509 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007962 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011520 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008446 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006449 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008811 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.007922 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007552 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009200 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010239 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007469 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.006801 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007400 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010479 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011108 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.010512 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.008345 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.007213 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007587 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007957 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010151 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010647 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006274 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007694 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011426 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006470 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.014730 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015430 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010239 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010480 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006648 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008026 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008811 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.007922 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.014730 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015430 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010239 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010480 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011108 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.010512 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.008345 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.007213 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007957 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010151 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010647 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007552 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009200 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010239 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007469 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006274 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007694 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011426 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006648 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010479 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007587 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008026 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.006801 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007400 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.006249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6070 % Double Excitation Contribution : 3.3930 % ||T1||/||T2|| : 5.3360 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 | | 0.664985 | | 6 3 | 2 1 | 42 | | 0.197627 | | 7 2 | 1 1 | 25 | | 0.664985 | | 7 2 | 2 1 | 26 | | 0.197627 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055500 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8568 % Double Excitation Contribution : 5.1432 % ||T1||/||T2|| : 4.2946 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 | | 0.653548 | | 7 2 | 2 1 | 26 | | 0.658181 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.048427 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.048160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.045357 ******************************************************************************* -------------------------- 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 0.4572555507 12.4425564732 2 0.4896958972 13.3253032034 3 0.8990691561 24.4649162368 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.930615766473252 @@ 8 2 -108.898175420059161 @@ 8 3 -108.488802161152762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3750 % Double Excitation Contribution (+/-): 0.1120 % / 0.5130 % ||T1||/||T2|| : 12.6099 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 | | 0.660550 | | 6 3 | 2 1 | 42 | | 0.236078 | | 7 2 | 1 1 | 25 | | 0.660550 | | 7 2 | 2 1 | 26 | | 0.236078 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003189 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004384 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003579 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004174 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003183 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004725 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003557 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004956 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005849 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004859 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003615 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003183 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005260 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004956 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.005849 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005228 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004859 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003615 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004725 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003557 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004384 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003579 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004174 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003189 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003824 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008131 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005957 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004246 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004163 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003736 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004672 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004968 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003758 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003732 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007793 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003799 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003633 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003342 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003320 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006421 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004324 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003791 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003552 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004238 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008016 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004510 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003374 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003563 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004169 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008367 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003844 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005652 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003878 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003824 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004246 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004163 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008131 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005957 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003736 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007793 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003799 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003320 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004672 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004968 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003758 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003732 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003633 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003342 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008367 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003844 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003791 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003552 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005652 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006421 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004324 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004238 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008016 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004510 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003374 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003563 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004169 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003878 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003736 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004461 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003412 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003944 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003646 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004263 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005208 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003537 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004884 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.005113 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005139 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004056 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003276 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003535 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.003459 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004823 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005291 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003813 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003519 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005668 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003207 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008617 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005883 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004056 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003227 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003950 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003736 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004461 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003412 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003944 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008617 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005883 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004056 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005113 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005139 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004056 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003276 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003459 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004823 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005291 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005260 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003646 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004263 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005228 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005208 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003537 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003813 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003519 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005668 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003227 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004884 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003535 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003950 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0061 % Double Excitation Contribution (+/-): 0.1381 % / 0.8558 % ||T1||/||T2|| : 9.9807 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 | | 0.667339 | | 6 3 | 2 1 | 42 | | 0.217601 | | 7 2 | 1 1 | 25 | | -0.667339 | | 7 2 | 2 1 | 26 | | -0.217601 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028063 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4276 % Double Excitation Contribution (+/-): 0.2600 % / 1.3124 % ||T1||/||T2|| : 7.9118 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 | | -0.235819 | | 6 3 | 2 1 | 42 | | 0.654247 | | 7 2 | 1 1 | 25 | | -0.235812 | | 7 2 | 2 1 | 26 | | 0.654224 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025779 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.025780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025079 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 : -109.3878713172093455 Iter. 1: Coupled cluster CC3 energy : -109.4050446970228307 Iter. 2: Coupled cluster CC3 energy : -109.4043132173352149 Iter. 3: Coupled cluster CC3 energy : -109.4047673282332340 Iter. 4: Coupled cluster CC3 energy : -109.4047839303968317 Iter. 5: Coupled cluster CC3 energy : -109.4047852944920436 Iter. 6: Coupled cluster CC3 energy : -109.4047863436401684 Iter. 7: Coupled cluster CC3 energy : -109.4047869926828014 Iter. 8: Coupled cluster CC3 energy : -109.4047870163928167 Iter. 9: Coupled cluster CC3 energy : -109.4047870313804935 Iter. 10: Coupled cluster CC3 energy : -109.4047870350357385 CC3 energy converged to within 0.10D-07 is -109.404787035036 Final 2-norm of the CC vector function: 1.37803377D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3878713172 Total CC3 energy: -109.4047870350 +--------------------------------------------+ ! 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= 0.727123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6072857466 16.5250857753 2 0.6778871794 18.4462484899 3 0.7228933659 19.6709291231 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.797501288458420 @@ 1 2 -108.726899855627266 @@ 1 3 -108.681893669108831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6436 % Double Excitation Contribution : 7.3564 % ||T1||/||T2|| : 3.5487 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 | | 0.943020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071197 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.095178 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059443 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.095178 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192503 Printed all double excitations greater than 0.054245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2501 % Double Excitation Contribution : 6.7499 % ||T1||/||T2|| : 3.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.593177 | | 2 2 | 1 1 | 82 | | 0.275991 | | 3 3 | 1 1 | 97 | | 0.275991 | | 5 5 | 1 2 | 140 | | 0.641898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054282 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058885 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053675 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.061153 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.061153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0938 % Double Excitation Contribution : 9.9062 % ||T1||/||T2|| : 3.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.678047 | | 5 5 | 1 2 | 140 | | 0.649655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063631 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.105535 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.105535 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.081829 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.081829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.189836 Printed all double excitations greater than 0.062948 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= 0.722893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607282 16.524990 2 0.677889 18.446307 3 0.722898 19.671066 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.681888653442314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6438 % Double Excitation Contribution : 7.3562 % ||T1||/||T2|| : 3.5488 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 | | 0.943020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071195 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.095175 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059442 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.095175 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192503 Printed all double excitations greater than 0.054245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2504 % Double Excitation Contribution : 6.7496 % ||T1||/||T2|| : 3.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.593200 | | 2 2 | 1 1 | 82 | | 0.275996 | | 3 3 | 1 1 | 97 | | 0.275996 | | 5 5 | 1 2 | 140 | | 0.641871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054290 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058881 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053676 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.061140 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.061140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193133 Printed all double excitations greater than 0.051960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0985 % Double Excitation Contribution : 9.9015 % ||T1||/||T2|| : 3.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.678064 | | 5 5 | 1 2 | 140 | | 0.649673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063609 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.105501 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.105501 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.081807 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.081807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.189840 Printed all double excitations greater than 0.062933 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= 0.677889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607327 16.526208 2 0.677947 18.447879 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.726839950188321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6795 % Double Excitation Contribution : 7.3205 % ||T1||/||T2|| : 3.5581 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 | | 0.943218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070857 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.094878 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059347 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.094878 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2778 % Double Excitation Contribution : 6.7222 % ||T1||/||T2|| : 3.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.593274 | | 2 2 | 1 1 | 82 | | 0.275872 | | 3 3 | 1 1 | 97 | | 0.275872 | | 5 5 | 1 2 | 140 | | 0.642080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054119 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058720 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053552 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.060923 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.060923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051855 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607388 16.527868 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.797399032037745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7300 % Double Excitation Contribution : 7.2700 % ||T1||/||T2|| : 3.5714 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 | | 0.943507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070401 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.094461 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059207 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.094461 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192593 Printed all double excitations greater than 0.053926 -------------------------- 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= 0.707509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5597678961 15.2320592897 2 0.6544468323 17.8084041985 3 0.7011697245 19.0797987706 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.845019138917493 @@ 1 2 -108.750340202743516 @@ 1 3 -108.703617310504910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution (+/-): 0.4460 % / 1.2777 % ||T1||/||T2|| : 7.5508 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 | | 0.941417 | | 5 5 | 1 2 | 140 | | -0.233030 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042390 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027112 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042390 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0448 % Double Excitation Contribution (+/-): 0.3333 % / 1.6218 % ||T1||/||T2|| : 7.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.698183 | | 5 5 | 1 2 | 140 | | 0.669369 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028764 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031371 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5666 % Double Excitation Contribution (+/-): 0.4151 % / 1.0183 % ||T1||/||T2|| : 8.2924 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 | | -0.669057 | | 3 3 | 1 1 | 97 | | -0.669045 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023945 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= 0.701170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559758 15.231784 2 0.654435 17.808070 3 0.701173 19.079892 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.703613867735356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2762 % Double Excitation Contribution (+/-): 0.4460 % / 1.2778 % ||T1||/||T2|| : 7.5506 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 | | 0.941434 | | 5 5 | 1 2 | 140 | | -0.232974 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042392 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027113 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042392 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0449 % Double Excitation Contribution (+/-): 0.3333 % / 1.6218 % ||T1||/||T2|| : 7.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.698173 | | 5 5 | 1 2 | 140 | | 0.669393 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028763 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031372 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5666 % Double Excitation Contribution (+/-): 0.4151 % / 1.0183 % ||T1||/||T2|| : 8.2924 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 | | -0.669058 | | 3 3 | 1 1 | 97 | | -0.669046 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023945 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= 0.654435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559808 15.233157 2 0.654478 17.809244 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.750309328507939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2833 % Double Excitation Contribution (+/-): 0.4439 % / 1.2728 % ||T1||/||T2|| : 7.5665 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 | | 0.941506 | | 5 5 | 1 2 | 140 | | -0.232866 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042280 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027078 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042280 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0542 % Double Excitation Contribution (+/-): 0.3316 % / 1.6142 % ||T1||/||T2|| : 7.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.698140 | | 5 5 | 1 2 | 140 | | 0.669490 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028628 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031262 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027899 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559886 15.235273 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.844901029716652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2959 % Double Excitation Contribution (+/-): 0.4403 % / 1.2637 % ||T1||/||T2|| : 7.5949 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 | | 0.941621 | | 5 5 | 1 2 | 140 | | -0.232667 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042075 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027009 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042075 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026108 ******************************************************************************* -------------------------- 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= 0.684201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422128397 14.7543619050 2 0.6354010732 17.2901427306 3 0.6757524074 18.3881583893 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.862574195322594 @@ 2 2 -108.769385961825265 @@ 2 3 -108.729034627608627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8959 % Double Excitation Contribution : 12.1041 % ||T1||/||T2|| : 2.6947 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 | | 0.904962 | | 6 5 | 2 2 | 98 | | 0.202060 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203554 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088341 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.124265 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074597 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.083185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187506 Printed all double excitations greater than 0.069582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0469 % Double Excitation Contribution : 6.9531 % ||T1||/||T2|| : 3.6581 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 | | 0.953273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090091 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088810 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056724 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091383 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192922 Printed all double excitations greater than 0.052738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9887 % Double Excitation Contribution : 5.0113 % ||T1||/||T2|| : 4.3537 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 | | 0.958134 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.050356 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073347 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.055032 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.052837 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044772 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= 0.675752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542231 14.754856 2 0.635408 17.290334 3 0.675781 18.388945 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.729005717909985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9036 % Double Excitation Contribution : 12.0964 % ||T1||/||T2|| : 2.6957 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 | | 0.905005 | | 6 5 | 2 2 | 98 | | 0.202057 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203482 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088320 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.124210 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074583 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.083160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187514 Printed all double excitations greater than 0.069560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0518 % Double Excitation Contribution : 6.9482 % ||T1||/||T2|| : 3.6595 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 | | 0.953294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090038 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088774 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056712 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091346 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192927 Printed all double excitations greater than 0.052719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9918 % Double Excitation Contribution : 5.0082 % ||T1||/||T2|| : 4.3551 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 | | 0.958149 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.050332 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073312 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.055001 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.052817 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044758 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= 0.635408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542303 14.756817 2 0.635434 17.291027 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.769353450087678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9558 % Double Excitation Contribution : 12.0442 % ||T1||/||T2|| : 2.7024 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 | | 0.905298 | | 6 5 | 2 2 | 98 | | 0.202048 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.202902 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088179 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.123817 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074415 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.082907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187570 Printed all double excitations greater than 0.069409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0779 % Double Excitation Contribution : 6.9221 % ||T1||/||T2|| : 3.6669 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 | | 0.953434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.089750 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088574 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056648 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091128 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.056967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192954 Printed all double excitations greater than 0.052620 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542471 14.761390 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542471 14.761384 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.862316151336472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0664 % Double Excitation Contribution : 11.9336 % ||T1||/||T2|| : 2.7166 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 | | 0.905921 | | 6 5 | 2 2 | 98 | | 0.202002 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.201682 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.087864 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.123030 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074056 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.082344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.187687 Printed all double excitations greater than 0.069090 ******************************************************************************* -------------------------- 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= 0.673866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545884177 12.3699800906 2 0.6226681770 16.9436629984 3 0.6665982952 18.1390623243 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.950198617366112 @@ 2 2 -108.782118858083550 @@ 2 3 -108.738188739838662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0578 % Double Excitation Contribution (+/-): 0.2877 % / 1.6544 % ||T1||/||T2|| : 7.1056 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 | | 0.936447 | | 6 5 | 2 2 | 98 | | 0.304330 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032941 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030768 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062359 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034304 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution (+/-): 0.4163 % / 1.5474 % ||T1||/||T2|| : 7.0657 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 | | 0.309213 | | 2 1 | 1 3 | 31 | | 0.926955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030932 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044508 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3186 % Double Excitation Contribution (+/-): 0.3434 % / 1.3381 % ||T1||/||T2|| : 7.6468 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 | | 0.923082 | | 2 1 | 1 3 | 31 | | -0.302121 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026754 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025934 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= 0.666598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454580 12.369761 2 0.622653 16.943238 3 0.666603 18.139177 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.738184515412499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0578 % Double Excitation Contribution (+/-): 0.2877 % / 1.6544 % ||T1||/||T2|| : 7.1056 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 | | 0.936448 | | 6 5 | 2 2 | 98 | | 0.304328 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032942 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030768 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062359 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034304 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0361 % Double Excitation Contribution (+/-): 0.4163 % / 1.5476 % ||T1||/||T2|| : 7.0654 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 | | 0.309041 | | 2 1 | 1 3 | 31 | | 0.927014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030933 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044510 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3187 % Double Excitation Contribution (+/-): 0.3434 % / 1.3380 % ||T1||/||T2|| : 7.6470 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 | | 0.923121 | | 2 1 | 1 3 | 31 | | -0.301998 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026755 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025933 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= 0.622653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454640 12.371382 2 0.622697 16.944450 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.782089920342813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0655 % Double Excitation Contribution (+/-): 0.2867 % / 1.6478 % ||T1||/||T2|| : 7.1199 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 | | 0.936504 | | 6 5 | 2 2 | 98 | | 0.304284 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032852 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030670 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062171 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034239 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030674 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0447 % Double Excitation Contribution (+/-): 0.4144 % / 1.5409 % ||T1||/||T2|| : 7.0812 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 | | 0.308921 | | 2 1 | 1 3 | 31 | | 0.927108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030801 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044391 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027966 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454819 12.376267 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454820 12.376271 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.949967426817892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0904 % Double Excitation Contribution (+/-): 0.2838 % / 1.6258 % ||T1||/||T2|| : 7.1671 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 | | 0.936686 | | 6 5 | 2 2 | 98 | | 0.304107 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032581 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030390 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.061518 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034011 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030384 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027638 ******************************************************************************* -------------------------- 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= 0.684201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422128397 14.7543619050 2 0.6354010732 17.2901427305 3 0.6757524074 18.3881583893 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.862574195322594 @@ 3 2 -108.769385961825392 @@ 3 3 -108.729034627608641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8959 % Double Excitation Contribution : 12.1041 % ||T1||/||T2|| : 2.6947 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 | | 0.904962 | | 7 5 | 2 2 | 98 | | 0.202060 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074597 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.124265 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.203554 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088341 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.083185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187506 Printed all double excitations greater than 0.069582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0469 % Double Excitation Contribution : 6.9531 % ||T1||/||T2|| : 3.6581 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 | | 0.953273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090091 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091383 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057051 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088810 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192922 Printed all double excitations greater than 0.052738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9887 % Double Excitation Contribution : 5.0113 % ||T1||/||T2|| : 4.3537 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 | | 0.958134 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.050356 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.055032 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073347 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.052837 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044772 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= 0.675752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542231 14.754856 2 0.635408 17.290334 3 0.675781 18.388945 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.729005717909999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9036 % Double Excitation Contribution : 12.0964 % ||T1||/||T2|| : 2.6957 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 | | 0.905005 | | 7 5 | 2 2 | 98 | | 0.202057 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074583 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.124210 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.203482 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088320 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.083160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187514 Printed all double excitations greater than 0.069560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0518 % Double Excitation Contribution : 6.9482 % ||T1||/||T2|| : 3.6595 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 | | 0.953294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090038 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091346 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057038 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088774 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192927 Printed all double excitations greater than 0.052719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9918 % Double Excitation Contribution : 5.0082 % ||T1||/||T2|| : 4.3551 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 | | 0.958149 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.050332 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.055001 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073312 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.052817 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044758 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= 0.635408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542303 14.756817 2 0.635434 17.291027 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.769353450087806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9558 % Double Excitation Contribution : 12.0442 % ||T1||/||T2|| : 2.7024 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 | | 0.905298 | | 7 5 | 2 2 | 98 | | 0.202048 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074415 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123817 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.202902 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088179 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.082907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187570 Printed all double excitations greater than 0.069409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0779 % Double Excitation Contribution : 6.9221 % ||T1||/||T2|| : 3.6669 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 | | 0.953434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.089750 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091128 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056967 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088574 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192954 Printed all double excitations greater than 0.052620 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542471 14.761390 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542471 14.761384 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.862316151336458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0664 % Double Excitation Contribution : 11.9336 % ||T1||/||T2|| : 2.7166 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 | | 0.905921 | | 7 5 | 2 2 | 98 | | 0.202002 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074056 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123030 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.201682 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.087864 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.082344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.187687 Printed all double excitations greater than 0.069090 ******************************************************************************* -------------------------- 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= 0.673866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545884177 12.3699800906 2 0.6226681770 16.9436629984 3 0.6665982952 18.1390623243 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.950198617366112 @@ 3 2 -108.782118858083663 @@ 3 3 -108.738188739838691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0578 % Double Excitation Contribution (+/-): 0.2877 % / 1.6544 % ||T1||/||T2|| : 7.1056 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 | | 0.936447 | | 7 5 | 2 2 | 98 | | 0.304330 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062359 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034304 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032941 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030768 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution (+/-): 0.4163 % / 1.5474 % ||T1||/||T2|| : 7.0657 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 | | 0.309213 | | 3 1 | 1 3 | 31 | | 0.926955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030932 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043290 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3186 % Double Excitation Contribution (+/-): 0.3434 % / 1.3381 % ||T1||/||T2|| : 7.6468 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 | | 0.923082 | | 3 1 | 1 3 | 31 | | -0.302121 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026754 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025934 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= 0.666598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454580 12.369761 2 0.622653 16.943238 3 0.666603 18.139177 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.738184515412527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0578 % Double Excitation Contribution (+/-): 0.2877 % / 1.6544 % ||T1||/||T2|| : 7.1056 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 | | 0.936448 | | 7 5 | 2 2 | 98 | | 0.304328 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062359 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034304 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032942 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030768 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0361 % Double Excitation Contribution (+/-): 0.4163 % / 1.5476 % ||T1||/||T2|| : 7.0654 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 | | 0.309041 | | 3 1 | 1 3 | 31 | | 0.927014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030933 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043293 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3187 % Double Excitation Contribution (+/-): 0.3434 % / 1.3380 % ||T1||/||T2|| : 7.6470 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 | | 0.923121 | | 3 1 | 1 3 | 31 | | -0.301998 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026755 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025933 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= 0.622653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454640 12.371382 2 0.622697 16.944450 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.782089920342926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0655 % Double Excitation Contribution (+/-): 0.2867 % / 1.6478 % ||T1||/||T2|| : 7.1199 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 | | 0.936504 | | 7 5 | 2 2 | 98 | | 0.304284 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062171 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034239 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032852 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030674 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030670 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0447 % Double Excitation Contribution (+/-): 0.4144 % / 1.5409 % ||T1||/||T2|| : 7.0812 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 | | 0.308921 | | 3 1 | 1 3 | 31 | | 0.927108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030801 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043176 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027966 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454819 12.376267 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454820 12.376271 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.949967426817892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0904 % Double Excitation Contribution (+/-): 0.2838 % / 1.6258 % ||T1||/||T2|| : 7.1671 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 | | 0.936686 | | 7 5 | 2 2 | 98 | | 0.304107 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.061518 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034011 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032581 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030384 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030390 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027638 ******************************************************************************* -------------------------- 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= 0.944206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7191930521 19.5702384615 2 0.7236292424 19.6909533414 3 0.8395605438 22.8456045243 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.685593982946472 @@ 4 2 -108.681157792603642 @@ 4 3 -108.565226491254947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8604 % Double Excitation Contribution : 5.1396 % ||T1||/||T2|| : 4.2961 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 | | 0.685156 | | 3 2 | 1 1 | 25 | | 0.685156 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047544 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046398 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046398 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194793 Printed all double excitations greater than 0.045342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9725 % Double Excitation Contribution : 5.0275 % ||T1||/||T2|| : 4.3463 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 | | -0.685670 | | 3 2 | 1 1 | 25 | | 0.685670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010357 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010357 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014456 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011791 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012361 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011703 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014456 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011791 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011703 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023558 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016147 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.037094 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020347 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014456 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011703 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011791 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012361 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014456 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011703 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011791 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015955 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015955 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015955 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015955 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031676 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011768 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023558 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.037094 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016147 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020347 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031676 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011768 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009685 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038974 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023320 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009685 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022227 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.033338 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012547 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022636 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011215 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009685 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043220 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013659 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018343 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.043220 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009069 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021112 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.043220 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009069 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021112 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.033338 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012547 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022636 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011215 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.043220 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013659 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018343 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038974 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023320 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009685 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022227 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.013082 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009804 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012938 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009887 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038852 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021827 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013082 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009804 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009270 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012938 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009887 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038852 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021827 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009270 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010911 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010911 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010822 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009865 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024396 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015660 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011069 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027355 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015660 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009611 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010822 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012824 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010490 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011069 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024396 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015660 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010822 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009865 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010822 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012824 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027355 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015660 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010490 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194908 Printed all double excitations greater than 0.008969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5046 % Double Excitation Contribution : 96.4954 % ||T1||/||T2|| : 0.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.181298 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.403694 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.790142 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.249614 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.249614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.037441 Printed all double excitations greater than 0.196464 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= 0.839561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719538 19.579619 2 0.723983 19.700582 3 0.842781 22.933240 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= 0.842781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719530 19.579398 2 0.723975 19.700355 3 0.842685 22.930634 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.562101727356222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9063 % Double Excitation Contribution : 5.0937 % ||T1||/||T2|| : 4.3165 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 | | 0.685318 | | 3 2 | 1 1 | 25 | | 0.685318 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047257 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046116 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046116 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0220 % Double Excitation Contribution : 4.9780 % ||T1||/||T2|| : 4.3690 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 | | -0.685848 | | 3 2 | 1 1 | 25 | | 0.685848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010348 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010348 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014429 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011788 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012299 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011672 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014429 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011788 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011672 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023501 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016120 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.036706 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020193 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014429 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011672 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011788 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012299 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014429 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011672 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011788 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015905 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015905 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015905 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015905 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031404 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011697 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023501 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.036706 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016120 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020193 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031404 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011697 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009650 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038686 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023144 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009650 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022183 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.033132 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012511 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022576 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011200 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009650 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042938 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013644 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018290 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042938 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009060 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021051 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042938 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009060 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021051 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.033132 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012511 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022576 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011200 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042938 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013644 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018290 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038686 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023144 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009650 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022183 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012984 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009766 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012911 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009870 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038421 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021649 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012984 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009766 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009258 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012911 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009870 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038421 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021649 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009258 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010905 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010905 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010731 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009831 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024312 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015637 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010963 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027240 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015637 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009599 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010731 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012758 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010470 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010963 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024312 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015637 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010731 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009831 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010731 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012758 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027240 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015637 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010470 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.008925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6750 % Double Excitation Contribution : 96.3250 % ||T1||/||T2|| : 0.1953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.185828 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.405984 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.787546 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.249666 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.249666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.038340 Printed all double excitations greater than 0.196291 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= 0.723975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719897 19.589388 2 0.724349 19.710528 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= 0.724349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719896 19.589364 2 0.724348 19.710503 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.680439352869641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9531 % Double Excitation Contribution : 5.0469 % ||T1||/||T2|| : 4.3375 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 | | 0.685484 | | 3 2 | 1 1 | 25 | | 0.685484 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046977 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045835 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045835 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0718 % Double Excitation Contribution : 4.9282 % ||T1||/||T2|| : 4.3922 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 | | -0.686026 | | 3 2 | 1 1 | 25 | | 0.686026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010337 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010337 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014400 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011785 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012234 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011642 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014400 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011785 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011642 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023439 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016092 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.036322 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020038 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014400 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011642 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011785 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012234 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014400 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011642 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011785 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015856 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015856 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015856 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015856 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031135 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011625 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023439 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.036322 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016092 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020038 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031135 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011625 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009614 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038396 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022966 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009614 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022135 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.032923 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012474 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022514 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011184 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009614 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042655 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013627 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018235 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042655 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009051 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020988 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042655 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009051 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020988 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.032923 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012474 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022514 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011184 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042655 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013627 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018235 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038396 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022966 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009614 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022135 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012892 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009730 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012882 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009853 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038001 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021473 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012892 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009730 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009244 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012882 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009853 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038001 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021473 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009244 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010897 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010897 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010617 | | 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009788 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024219 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015610 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010869 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027111 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015610 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009585 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010617 | | 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012680 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010448 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010869 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024219 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015610 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010617 | | 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009788 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010617 | | 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012680 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027111 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015610 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010448 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.008880 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719906 19.589649 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.684880676620978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9531 % Double Excitation Contribution : 5.0469 % ||T1||/||T2|| : 4.3375 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 | | 0.685484 | | 3 2 | 1 1 | 25 | | 0.685484 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046977 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045835 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045835 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044931 ******************************************************************************* -------------------------- 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= 0.970482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7120273203 19.3752489810 2 0.7243731512 19.7111961280 3 0.8164211339 22.2159491528 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.692759714722158 @@ 4 2 -108.680413883860012 @@ 4 3 -108.588365901093056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5291 % Double Excitation Contribution (+/-): 0.2948 % / 1.1761 % ||T1||/||T2|| : 8.1844 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 | | 0.697211 | | 3 2 | 1 1 | 25 | | 0.697211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004960 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004960 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006217 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005106 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007331 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005929 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005858 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005103 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011315 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007930 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017269 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009664 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007331 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005858 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005929 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006217 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005106 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008388 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008721 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008388 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011323 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016361 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005805 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005356 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005103 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011315 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017269 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007930 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009664 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011323 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016361 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005356 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005805 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013431 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020407 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010686 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011735 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004974 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009165 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011378 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012547 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017104 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005406 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006576 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006819 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011486 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005712 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020235 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007230 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009366 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006666 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019221 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010461 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010461 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019221 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010461 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012547 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017104 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005406 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006576 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006819 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011486 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005712 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006666 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020235 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007230 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009366 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013431 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020407 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010686 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011735 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004974 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009165 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011378 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010461 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007350 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004921 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006499 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004928 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018815 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010602 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007350 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004921 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004987 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006499 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004928 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018815 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010602 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004987 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005331 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005331 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007753 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007603 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005787 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008959 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004949 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006495 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015384 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008239 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006239 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005828 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006495 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008959 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004949 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006239 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007753 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005787 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007603 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015384 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008239 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.004851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3789 % Double Excitation Contribution (+/-): 0.3135 % / 1.3075 % ||T1||/||T2|| : 7.7902 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 | | -0.697929 | | 3 2 | 1 1 | 25 | | 0.697929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006022 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005212 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005212 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006414 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005233 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006414 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005233 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005642 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012027 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008246 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.018352 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010365 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006414 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005233 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006414 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005233 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009652 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005730 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005730 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006132 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006811 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006132 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012638 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016934 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005999 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005390 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005642 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.012027 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.018352 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008246 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010365 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012638 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016934 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005390 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005999 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013484 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020696 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010512 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011692 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009144 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011374 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012495 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017194 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005381 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006582 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006776 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011561 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005743 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022453 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007365 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009585 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006787 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020841 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011860 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010499 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020841 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010499 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012495 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.017194 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005381 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006582 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006776 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011561 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005743 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006787 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022453 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007365 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009585 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013484 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020696 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010512 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011692 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009144 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011374 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011860 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007370 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005134 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006400 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.019253 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011090 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007370 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005134 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006400 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.019253 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011090 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005382 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005382 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009417 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008904 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009432 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008606 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005134 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005564 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005903 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017221 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010282 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006679 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005903 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008606 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005134 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009417 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009432 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008904 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017221 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010282 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006679 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.005093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0197 % Double Excitation Contribution (+/-): 0.8384 % / 99.1419 % ||T1||/||T2|| : 0.0140 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 | | -0.009415 | | 2 3 | 2 1 | 41 | | 0.002867 | | 3 2 | 1 1 | 25 | | 0.009415 | | 3 2 | 2 1 | 26 | | -0.002867 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.402278 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.795148 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.264823 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.264823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.002806 Printed all double excitations greater than 0.199980 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= 0.816421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712513 19.388461 2 0.724888 19.725208 3 0.821458 22.353015 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= 0.821458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712508 19.388318 2 0.724883 19.725067 3 0.821302 22.348762 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= 0.821302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712508 19.388323 2 0.724883 19.725071 3 0.821307 22.348894 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 -108.583480264536291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5511 % Double Excitation Contribution (+/-): 0.2905 % / 1.1583 % ||T1||/||T2|| : 8.2474 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 | | 0.697281 | | 3 2 | 1 1 | 25 | | 0.697281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004952 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004952 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006197 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005103 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007308 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005926 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005835 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005082 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011272 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007910 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017009 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009558 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007308 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005835 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005926 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006197 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005103 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008344 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008669 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008344 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011149 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016162 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005743 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005285 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005082 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011272 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017009 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007910 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009558 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011149 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016162 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005285 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005743 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013267 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020177 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010548 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011608 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004947 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009133 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011341 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012399 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016947 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005372 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006549 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006783 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011438 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004833 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005698 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020028 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007217 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009325 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006656 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019021 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010413 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010416 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019021 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010416 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012399 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016947 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005372 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006549 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006783 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011438 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004833 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005698 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006656 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020028 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007217 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009325 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013267 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020177 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010548 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011608 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004947 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009133 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011341 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010413 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007276 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004902 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006477 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004914 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018535 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010484 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007276 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004902 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004970 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006477 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004914 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018535 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010484 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004970 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005324 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005324 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007637 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007544 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005734 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008930 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004944 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006408 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015280 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008214 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006150 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005810 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006408 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008930 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004944 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006150 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007637 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005734 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007544 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015280 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008214 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4038 % Double Excitation Contribution (+/-): 0.3089 % / 1.2873 % ||T1||/||T2|| : 7.8517 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 | | -0.698014 | | 3 2 | 1 1 | 25 | | 0.698014 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006022 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005202 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005202 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006395 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005231 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006395 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005231 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005616 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011981 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008224 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.018065 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010250 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006395 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005231 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006395 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005231 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009538 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005673 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005673 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006117 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006781 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006117 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012454 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016702 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005928 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005312 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005616 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.011981 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.018065 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008224 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010250 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012454 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016702 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005312 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005928 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013312 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020463 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010369 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011558 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009110 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011336 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012342 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017034 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005345 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006556 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006738 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011513 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005731 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022234 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007351 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009541 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006777 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020633 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011806 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010454 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020633 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010454 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012342 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.017034 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005345 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006556 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006738 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011513 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005731 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006777 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022234 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007351 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009541 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013312 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020463 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010369 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011558 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009110 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011336 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011806 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007283 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005104 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006374 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.018933 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010954 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007283 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005104 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006374 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018933 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010954 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005372 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005372 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009293 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008844 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009363 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008599 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005146 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005554 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005822 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017109 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010252 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006658 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005822 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008599 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005146 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009293 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009363 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008844 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017109 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010252 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006658 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.005054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0157 % Double Excitation Contribution (+/-): 0.8357 % / 99.1486 % ||T1||/||T2|| : 0.0125 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 | | -0.008307 | | 2 3 | 2 1 | 41 | | 0.002898 | | 3 2 | 1 1 | 25 | | 0.008307 | | 3 2 | 2 1 | 26 | | -0.002898 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.406427 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.792467 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.265075 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.265075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.002510 Printed all double excitations greater than 0.199984 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= 0.724883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712780 19.395740 2 0.725171 19.732917 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= 0.725171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712780 19.395732 2 0.725171 19.732909 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.679615933297299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5629 % Double Excitation Contribution (+/-): 0.2883 % / 1.1489 % ||T1||/||T2|| : 8.2815 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 | | 0.697318 | | 3 2 | 1 1 | 25 | | 0.697318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004948 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004948 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006187 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005102 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007296 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005924 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005821 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005070 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011246 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007896 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016875 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009503 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007296 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005821 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005924 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006187 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005102 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008319 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008638 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008319 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011061 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016058 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005712 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005247 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005070 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011246 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016875 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007896 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009503 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011061 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016058 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005247 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005712 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013179 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020053 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010472 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011538 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004932 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009116 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011321 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012319 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016861 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005353 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006534 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006764 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011412 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004831 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005691 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019912 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007210 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009301 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006652 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018909 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010389 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010392 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018909 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010392 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012319 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016861 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005353 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006534 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006764 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011412 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004831 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005691 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006652 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019912 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007210 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009301 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013179 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020053 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010472 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011538 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004932 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009116 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011321 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010389 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007237 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004891 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006463 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004905 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018392 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010425 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007237 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004891 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004959 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006463 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004905 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018392 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010425 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004959 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005320 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005320 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007570 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007515 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005704 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008919 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004942 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006364 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015221 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008198 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006109 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005799 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006364 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008919 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004942 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006109 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007570 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005704 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007515 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015221 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008198 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.004795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4170 % Double Excitation Contribution (+/-): 0.3064 % / 1.2766 % ||T1||/||T2|| : 7.8848 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 | | -0.698059 | | 3 2 | 1 1 | 25 | | 0.698059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006023 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005197 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005197 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006385 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005230 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006385 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005230 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005602 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011954 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008211 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017913 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010189 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006385 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005230 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006385 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005230 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009477 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005642 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005642 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006108 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006764 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006108 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012354 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016584 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005892 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005271 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005602 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.011954 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017913 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008211 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010189 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012354 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016584 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005271 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005892 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013220 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020337 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010291 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011485 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009092 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011316 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012260 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016947 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005326 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006541 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006718 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011487 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005724 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022114 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007343 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009517 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006772 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020520 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011778 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010429 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020520 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010429 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012260 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016947 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005326 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006541 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006718 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011487 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005724 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006772 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022114 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007343 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009517 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013220 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020337 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010291 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011485 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009092 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011316 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011778 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007237 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005088 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006358 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.018770 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010885 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007237 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005088 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005035 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006358 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018770 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010885 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005035 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005366 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005366 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009234 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008809 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009329 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008583 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005148 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005547 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005780 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017050 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010235 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006646 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005780 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008583 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005148 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009234 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009329 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008809 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017050 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010235 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006646 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.005033 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712813 19.396640 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.691973594892659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5641 % Double Excitation Contribution (+/-): 0.2880 % / 1.1479 % ||T1||/||T2|| : 8.2851 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 | | 0.697323 | | 3 2 | 1 1 | 25 | | 0.697323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004949 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004949 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006185 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005102 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007293 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005923 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005819 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005068 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011242 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007895 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016865 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009500 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007293 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005819 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005923 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006185 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005102 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008314 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008632 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008314 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011054 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016049 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005710 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005244 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005068 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011242 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016865 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007895 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009500 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011054 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016049 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005244 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005710 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013172 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020042 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010465 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011531 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004930 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009113 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011319 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012312 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016854 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005350 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006531 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006762 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011410 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004830 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005690 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019899 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007209 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009299 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006649 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018896 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010382 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010388 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018896 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010388 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012312 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016854 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005350 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006531 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006762 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011410 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004830 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005690 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006649 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019899 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007209 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009299 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013172 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020042 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010465 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011531 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004930 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009113 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011319 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010382 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007232 | | 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004889 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006461 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004904 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018381 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010421 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007232 | | 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004889 | | 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004959 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006461 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004904 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018381 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010421 | | 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004959 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005321 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005321 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007562 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007511 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005699 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008918 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004944 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006359 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015213 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008197 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006106 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005797 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006359 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008918 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004944 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006106 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007562 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005699 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007511 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015213 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008197 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.004793 ******************************************************************************* -------------------------- 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= 0.645121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5024833354 13.6732670986 2 0.5990045135 16.2997419590 3 0.6382759411 17.3683718657 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.902303699638608 @@ 5 2 -108.805782521584348 @@ 5 3 -108.766511093918680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9553 % Double Excitation Contribution : 4.0447 % ||T1||/||T2|| : 4.8707 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 | | 0.663876 | | 7 3 | 1 1 | 101 | | -0.663876 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067880 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9423 % Double Excitation Contribution : 6.0577 % ||T1||/||T2|| : 3.9380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.372365 | | 5 1 | 1 3 | 57 | | 0.766240 | | 6 2 | 1 1 | 85 | | -0.310099 | | 7 3 | 1 1 | 101 | | -0.310099 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072884 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059842 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053520 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0086 % Double Excitation Contribution : 7.9914 % ||T1||/||T2|| : 3.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.563424 | | 5 1 | 1 3 | 57 | | -0.539767 | | 6 2 | 1 1 | 85 | | -0.368846 | | 7 3 | 1 1 | 101 | | -0.368846 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.073882 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.072015 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.073882 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.072015 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191842 Printed all double excitations greater than 0.056538 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= 0.638276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502505 13.673867 2 0.599018 16.300106 3 0.638295 17.368891 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.766492009808928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9553 % Double Excitation Contribution : 4.0447 % ||T1||/||T2|| : 4.8707 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 | | 0.663876 | | 7 3 | 1 1 | 101 | | -0.663876 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067880 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9449 % Double Excitation Contribution : 6.0551 % ||T1||/||T2|| : 3.9389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.372280 | | 5 1 | 1 3 | 57 | | 0.766362 | | 6 2 | 1 1 | 85 | | -0.310019 | | 7 3 | 1 1 | 101 | | -0.310019 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072867 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059828 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053516 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193850 Printed all double excitations greater than 0.049214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0136 % Double Excitation Contribution : 7.9864 % ||T1||/||T2|| : 3.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.563555 | | 5 1 | 1 3 | 57 | | -0.539627 | | 6 2 | 1 1 | 85 | | -0.368886 | | 7 3 | 1 1 | 101 | | -0.368886 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.073841 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.071987 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.073841 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.071987 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.068978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191847 Printed all double excitations greater than 0.056520 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= 0.599018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502641 13.677569 2 0.599089 16.302048 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.805697793910497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9655 % Double Excitation Contribution : 4.0345 % ||T1||/||T2|| : 4.8771 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 | | 0.663912 | | 7 3 | 1 1 | 101 | | -0.663912 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067662 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9614 % Double Excitation Contribution : 6.0386 % ||T1||/||T2|| : 3.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.372383 | | 5 1 | 1 3 | 57 | | 0.766882 | | 6 2 | 1 1 | 85 | | -0.309448 | | 7 3 | 1 1 | 101 | | -0.309448 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072727 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059739 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053452 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049147 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502959 13.686215 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502958 13.686190 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.901828803905715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9866 % Double Excitation Contribution : 4.0134 % ||T1||/||T2|| : 4.8905 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 | | 0.663972 | | 7 3 | 1 1 | 101 | | -0.663972 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067213 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040067 ******************************************************************************* -------------------------- 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= 0.587542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4146759514 11.2839066369 2 0.4557575116 12.4017927554 3 0.5835868718 15.8802065894 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.990111083607957 @@ 5 2 -108.949029523412321 @@ 5 3 -108.821200163201524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3298 % Double Excitation Contribution (+/-): 0.1650 % / 0.5052 % ||T1||/||T2|| : 12.1739 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 | | 0.651459 | | 6 2 | 2 1 | 86 | | 0.253571 | | 7 3 | 1 1 | 101 | | 0.651459 | | 7 3 | 2 1 | 102 | | 0.253571 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006932 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008755 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006028 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004430 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005097 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003532 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003395 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003389 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005264 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004235 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011494 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003507 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007480 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003315 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003532 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003395 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004430 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005097 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003389 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005264 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004235 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003507 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007480 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003315 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003413 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003598 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008755 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008500 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006028 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005421 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011494 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006932 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004784 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003397 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005204 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003571 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003338 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003571 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003338 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003834 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008595 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005877 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008595 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005877 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003990 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003990 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008656 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003841 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003588 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005233 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005200 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003724 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003718 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003810 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008656 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003841 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003588 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006500 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004454 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004348 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008400 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004795 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009173 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004187 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003888 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004322 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005877 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006239 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003520 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009173 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004187 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005877 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004126 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003834 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008595 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005877 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008595 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005877 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003990 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003990 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005233 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005200 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003724 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003718 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008656 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003841 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003810 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008656 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003841 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003588 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003588 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009173 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004187 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005877 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006239 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003520 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006500 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004454 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004348 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008400 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004795 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009173 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004187 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003888 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004322 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005877 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003532 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003532 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003598 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008500 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005421 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004784 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003397 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005204 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2922 % Double Excitation Contribution (+/-): 0.1304 % / 0.5774 % ||T1||/||T2|| : 11.8444 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 | | -0.661730 | | 6 2 | 2 1 | 86 | | -0.232566 | | 7 3 | 1 1 | 101 | | 0.661730 | | 7 3 | 2 1 | 102 | | 0.232566 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006945 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003662 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010837 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006870 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004110 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006790 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004118 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006576 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003660 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004334 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004416 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003946 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003668 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004153 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003399 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003607 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003766 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006295 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004506 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003653 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011801 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004071 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006415 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003385 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003399 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003607 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004110 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004334 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003766 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006295 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004506 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003653 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004071 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006415 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003385 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004416 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003668 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004153 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006682 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003662 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010837 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005999 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006870 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011801 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006945 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006790 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004118 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006576 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003660 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003946 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008732 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006141 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004556 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004275 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003928 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005053 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005369 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003967 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003848 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004204 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003839 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008565 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003861 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003438 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003602 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007312 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004822 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003725 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004011 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004766 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008753 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004870 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009012 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004088 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003896 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004485 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005822 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004126 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004556 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004275 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008732 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006141 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003928 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005053 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005369 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003967 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003848 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004204 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003839 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008565 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003861 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003438 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003602 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004011 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003725 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007312 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004822 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004766 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008753 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004870 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009012 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004088 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003896 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004485 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005822 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004033 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004804 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004078 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005701 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004011 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005320 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003687 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005707 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003933 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004033 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004804 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004078 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005701 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006682 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004011 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005999 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005320 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003687 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005707 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3703 % Double Excitation Contribution (+/-): 0.3276 % / 1.3021 % ||T1||/||T2|| : 7.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.374851 | | 5 1 | 1 3 | 57 | | 0.886840 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.028323 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036313 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025532 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= 0.583587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414680 11.284019 2 0.455764 12.401962 3 0.583582 15.880079 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.821204867883822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3298 % Double Excitation Contribution (+/-): 0.1650 % / 0.5052 % ||T1||/||T2|| : 12.1739 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 | | 0.651458 | | 6 2 | 2 1 | 86 | | 0.253572 | | 7 3 | 1 1 | 101 | | 0.651458 | | 7 3 | 2 1 | 102 | | 0.253572 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006932 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008755 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006028 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004430 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005097 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003532 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003395 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003389 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005264 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004235 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011494 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003507 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007480 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003315 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003532 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003395 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004430 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005097 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003389 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005264 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004235 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003507 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007480 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003315 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003413 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003598 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008755 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008500 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006028 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005421 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011494 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006932 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004784 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003397 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005204 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003571 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003338 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003571 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003338 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003834 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008595 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005877 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008595 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005877 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003990 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003990 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008656 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003841 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003588 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005233 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005200 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003724 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003718 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003810 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008656 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003841 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003588 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006500 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004454 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004348 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008400 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004795 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009173 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004187 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003888 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004322 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005877 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006239 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003520 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009173 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004187 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005877 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004126 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003834 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008595 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005877 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008595 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005877 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003990 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003990 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005233 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005200 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003724 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003718 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008656 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003841 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003810 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008656 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003841 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003588 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003588 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009173 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004187 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005877 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006239 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003520 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006500 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004454 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004348 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008400 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004795 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009173 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004187 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003888 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004322 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005877 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003532 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003532 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003598 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008500 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005421 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004784 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003397 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005204 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2922 % Double Excitation Contribution (+/-): 0.1304 % / 0.5774 % ||T1||/||T2|| : 11.8444 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 | | -0.661730 | | 6 2 | 2 1 | 86 | | -0.232566 | | 7 3 | 1 1 | 101 | | 0.661730 | | 7 3 | 2 1 | 102 | | 0.232566 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006945 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003662 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010837 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006870 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004110 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006790 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004118 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006576 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003660 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004334 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004416 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003946 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003668 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004153 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003399 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003607 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003766 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006295 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004506 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003653 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011801 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004071 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006415 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003385 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003399 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003607 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004110 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004334 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003766 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006295 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004506 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003653 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004071 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006415 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003385 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004416 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003668 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004153 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006682 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003662 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010837 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005999 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006870 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011801 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006945 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006790 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004118 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006576 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003660 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003946 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008732 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006141 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004556 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004275 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003928 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005053 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005369 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003967 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003848 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004204 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003839 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008565 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003861 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003438 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003602 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007312 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004822 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003725 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004011 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004766 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008753 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004870 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009012 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004088 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003896 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004485 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005822 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004126 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004556 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004275 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008732 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006141 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003928 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005053 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005369 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003967 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003848 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004204 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003839 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008565 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003861 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003438 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003602 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004011 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003725 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007312 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004822 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004766 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008753 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004870 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009012 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004088 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003896 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004485 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005822 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004033 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004804 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004078 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005701 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004011 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005320 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003687 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005707 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003933 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004033 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004804 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004078 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005701 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006682 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004011 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005999 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005320 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003687 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005707 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3703 % Double Excitation Contribution (+/-): 0.3276 % / 1.3021 % ||T1||/||T2|| : 7.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.374851 | | 5 1 | 1 3 | 57 | | 0.886840 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.028323 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036313 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025532 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= 0.455764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414880 11.289453 2 0.456029 12.409167 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= 0.456029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414880 11.289446 2 0.456028 12.409156 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.948758916659685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3325 % Double Excitation Contribution (+/-): 0.1644 % / 0.5031 % ||T1||/||T2|| : 12.1988 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 | | 0.651413 | | 6 2 | 2 1 | 86 | | 0.253665 | | 7 3 | 1 1 | 101 | | 0.651413 | | 7 3 | 2 1 | 102 | | 0.253665 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006914 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008693 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006010 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004415 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005079 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003389 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003350 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005222 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004220 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003484 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007446 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003308 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003389 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004415 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005079 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003350 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005222 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004220 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003484 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007446 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003308 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003406 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003547 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008693 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008487 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006010 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005425 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006914 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004766 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003395 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005194 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003564 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003341 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003564 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003341 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003833 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008579 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005873 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008579 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005873 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003985 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003985 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008627 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003840 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003580 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005217 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005187 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003717 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003716 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003792 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008627 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003840 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003580 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006470 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004439 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008379 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004785 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009155 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004182 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003877 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004315 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005874 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006227 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003518 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009155 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004182 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005874 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004120 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003833 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008579 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005873 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008579 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005873 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003985 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003985 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005217 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005187 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003717 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003716 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008627 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003840 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003792 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008627 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003840 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003580 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003580 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009155 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004182 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005874 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006227 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003518 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006470 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004439 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008379 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004785 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009155 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004182 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003877 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004315 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005874 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004120 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003547 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008487 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005425 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004766 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005194 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 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 : 12.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2950 % Double Excitation Contribution (+/-): 0.1298 % / 0.5753 % ||T1||/||T2|| : 11.8675 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 | | -0.661717 | | 6 2 | 2 1 | 86 | | -0.232613 | | 7 3 | 1 1 | 101 | | 0.661717 | | 7 3 | 2 1 | 102 | | 0.232613 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006928 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003612 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010828 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006877 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004085 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005326 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006769 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004119 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006569 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003659 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004316 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004410 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003942 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003662 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004148 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003392 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003603 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003727 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006249 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004493 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003647 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011735 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004047 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006383 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003379 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003392 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003603 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004085 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005326 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004316 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003727 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006249 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004493 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003647 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004047 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006383 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003379 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004410 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003662 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004148 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006628 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003612 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010828 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005980 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006877 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011735 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006928 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006769 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004119 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006569 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003659 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003942 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008716 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006138 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004548 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004273 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003923 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005040 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005358 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003960 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003846 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004186 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003819 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008537 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003860 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003426 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003593 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007278 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004805 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003721 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004005 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004749 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008732 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004860 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008992 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004081 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003887 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004478 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005818 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004118 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004548 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004273 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008716 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006138 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003923 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005040 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005358 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003960 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003846 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004186 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003819 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008537 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003860 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003426 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003593 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004005 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003721 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007278 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004805 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004749 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008732 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004860 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008992 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004081 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003887 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004478 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005818 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004118 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004026 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004795 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004076 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005682 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003994 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005318 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003678 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005695 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003931 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004026 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004795 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004076 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005682 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006628 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003994 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005980 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005318 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003678 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005695 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.003359 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414945 11.291225 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.989842132525482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3332 % Double Excitation Contribution (+/-): 0.1642 % / 0.5026 % ||T1||/||T2|| : 12.2051 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 | | 0.651411 | | 6 2 | 2 1 | 86 | | 0.253663 | | 7 3 | 1 1 | 101 | | 0.651411 | | 7 3 | 2 1 | 102 | | 0.253663 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006909 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008683 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006005 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004412 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005076 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003524 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003385 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003344 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005214 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004217 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011417 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003480 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007437 | | 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003305 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003524 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003385 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004412 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005076 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003344 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005214 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004217 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003480 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007437 | | 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003305 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003404 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003539 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008683 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008482 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006005 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005425 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011417 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006909 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004759 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003395 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005191 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003561 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003341 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003561 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003341 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003833 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008574 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005872 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008574 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005872 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003985 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003985 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008623 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003840 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003579 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005214 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005184 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003715 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003715 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003789 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008623 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003840 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003579 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006465 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004436 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004326 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008375 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004784 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009151 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004181 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003876 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004314 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005873 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006222 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003517 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009151 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004181 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005873 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004118 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003833 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008574 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005872 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008574 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005872 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003985 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003985 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005214 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005184 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003715 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003715 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008623 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003840 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003789 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008623 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003840 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003579 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003579 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009151 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004181 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005873 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006222 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003517 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006465 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004436 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004326 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008375 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004784 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009151 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004181 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003876 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004314 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005873 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004118 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003524 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003524 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003539 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008482 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005425 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004759 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005191 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 ******************************************************************************* -------------------------- 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= 0.723263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4311145351 11.7312232519 2 0.7120249127 19.3751834661 3 0.7144205193 19.4403712381 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.973672499979727 @@ 6 2 -108.692762122351951 @@ 6 3 -108.690366515739257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9846 % Double Excitation Contribution : 7.0154 % ||T1||/||T2|| : 3.6407 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 | | 0.925771 | | 6 1 | 2 3 | 34 | | 0.252495 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089071 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066624 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2993 % Double Excitation Contribution : 8.7007 % ||T1||/||T2|| : 3.2393 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 | | 0.938635 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065467 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111325 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106358 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066528 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.073016 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5395 % Double Excitation Contribution : 5.4605 % ||T1||/||T2|| : 4.1609 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 | | 0.961813 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052728 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054847 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063435 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056933 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068104 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046912 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.052384 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.050874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046735 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= 0.714421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431126 11.731523 2 0.712033 19.375415 3 0.714451 19.441193 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.690336304889598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9883 % Double Excitation Contribution : 7.0117 % ||T1||/||T2|| : 3.6417 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 | | 0.925791 | | 6 1 | 2 3 | 34 | | 0.252493 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089035 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066612 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3071 % Double Excitation Contribution : 8.6929 % ||T1||/||T2|| : 3.2409 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 | | 0.938638 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065448 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111264 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106290 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066506 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.072959 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191110 Printed all double excitations greater than 0.058967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5430 % Double Excitation Contribution : 5.4570 % ||T1||/||T2|| : 4.1624 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 | | 0.961818 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052703 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054823 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063395 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056896 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068072 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046901 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.052353 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.050844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194466 Printed all double excitations greater than 0.046720 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= 0.712033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431127 11.731558 2 0.712034 19.375419 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.692753467653290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9883 % Double Excitation Contribution : 7.0117 % ||T1||/||T2|| : 3.6417 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 | | 0.925792 | | 6 1 | 2 3 | 34 | | 0.252493 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089035 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066612 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3072 % Double Excitation Contribution : 8.6928 % ||T1||/||T2|| : 3.2409 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 | | 0.938638 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065448 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111264 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106290 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066506 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.072959 | | 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191110 Printed all double excitations greater than 0.058967 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431419 11.739512 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431419 11.739508 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.973368054266459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1210 % Double Excitation Contribution : 6.8790 % ||T1||/||T2|| : 3.6793 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 | | 0.926502 | | 6 1 | 2 3 | 34 | | 0.252496 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.087799 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066075 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.136220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192998 Printed all double excitations greater than 0.052456 ******************************************************************************* -------------------------- 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= 0.721034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3797452206 10.3333930998 2 0.6973079870 18.9747155472 3 0.7143743318 19.4391144134 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.025041814430907 @@ 6 2 -108.707479048025206 @@ 6 3 -108.690412703197907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5204 % Double Excitation Contribution (+/-): 0.2869 % / 1.1927 % ||T1||/||T2|| : 8.1601 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 | | 0.941238 | | 6 1 | 2 3 | 34 | | 0.301937 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048968 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028645 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027033 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0073 % Double Excitation Contribution (+/-): 0.3283 % / 1.6643 % ||T1||/||T2|| : 7.0131 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 | | 0.741413 | | 5 2 | 1 1 | 49 | | -0.595840 | | 6 1 | 2 3 | 34 | | -0.221071 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040606 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042883 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7482 % Double Excitation Contribution (+/-): 0.3682 % / 1.8836 % ||T1||/||T2|| : 6.5886 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 | | 0.588141 | | 5 2 | 1 1 | 49 | | 0.782201 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036090 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.031329 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030012 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= 0.714374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379742 10.333305 2 0.697300 18.974497 3 0.714369 19.438975 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.690417818819256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5204 % Double Excitation Contribution (+/-): 0.2869 % / 1.1927 % ||T1||/||T2|| : 8.1601 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 | | 0.941239 | | 6 1 | 2 3 | 34 | | 0.301934 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048968 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028645 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027033 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.3283 % / 1.6649 % ||T1||/||T2|| : 7.0121 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 | | 0.741769 | | 5 2 | 1 1 | 49 | | -0.595379 | | 6 1 | 2 3 | 34 | | -0.221123 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040628 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042902 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7488 % Double Excitation Contribution (+/-): 0.3682 % / 1.8830 % ||T1||/||T2|| : 6.5894 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 | | 0.587704 | | 5 2 | 1 1 | 49 | | 0.782542 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036066 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.031304 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030008 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= 0.697300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379772 10.334115 2 0.697342 18.975653 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.707444603195029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.2865 % / 1.1913 % ||T1||/||T2|| : 8.1650 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 | | 0.941254 | | 6 1 | 2 3 | 34 | | 0.301919 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048929 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028630 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027012 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0108 % Double Excitation Contribution (+/-): 0.3275 % / 1.6617 % ||T1||/||T2|| : 7.0193 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 | | 0.741831 | | 5 2 | 1 1 | 49 | | -0.595355 | | 6 1 | 2 3 | 34 | | -0.221081 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040576 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042850 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028208 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380140 10.344134 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380140 10.344137 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.024647001622597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5492 % Double Excitation Contribution (+/-): 0.2819 % / 1.1689 % ||T1||/||T2|| : 8.2418 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 | | 0.941457 | | 6 1 | 2 3 | 34 | | 0.301745 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048242 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028366 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026697 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024090 ******************************************************************************* -------------------------- 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= 0.723263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4311145351 11.7312232519 2 0.7120249127 19.3751834661 3 0.7144205193 19.4403712381 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.973672499979727 @@ 7 2 -108.692762122352079 @@ 7 3 -108.690366515739299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9846 % Double Excitation Contribution : 7.0154 % ||T1||/||T2|| : 3.6407 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 | | 0.925771 | | 7 1 | 2 3 | 34 | | 0.252495 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137968 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066624 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.052973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2993 % Double Excitation Contribution : 8.7007 % ||T1||/||T2|| : 3.2393 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 | | 0.938635 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066528 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106358 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111325 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065467 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065555 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.073016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5395 % Double Excitation Contribution : 5.4605 % ||T1||/||T2|| : 4.1609 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 | | 0.961813 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052728 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054847 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068104 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046912 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.052384 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.050874 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056933 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046735 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= 0.714421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431126 11.731523 2 0.712033 19.375415 3 0.714451 19.441193 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.690336304889655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9883 % Double Excitation Contribution : 7.0117 % ||T1||/||T2|| : 3.6417 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 | | 0.925791 | | 7 1 | 2 3 | 34 | | 0.252493 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137929 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066612 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3071 % Double Excitation Contribution : 8.6929 % ||T1||/||T2|| : 3.2409 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 | | 0.938638 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066506 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106290 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111264 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065448 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065531 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.072959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191110 Printed all double excitations greater than 0.058967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5430 % Double Excitation Contribution : 5.4570 % ||T1||/||T2|| : 4.1624 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 | | 0.961818 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052703 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054823 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068072 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046901 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.052353 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.050844 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056896 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194466 Printed all double excitations greater than 0.046720 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= 0.712033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431127 11.731558 2 0.712034 19.375419 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.692753467653404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9883 % Double Excitation Contribution : 7.0117 % ||T1||/||T2|| : 3.6417 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 | | 0.925792 | | 7 1 | 2 3 | 34 | | 0.252493 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137929 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066612 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3072 % Double Excitation Contribution : 8.6928 % ||T1||/||T2|| : 3.2409 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 | | 0.938638 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066506 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106290 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111264 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065448 | | 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065531 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.072959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191110 Printed all double excitations greater than 0.058967 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431419 11.739512 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431419 11.739508 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.973368054266459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1210 % Double Excitation Contribution : 6.8790 % ||T1||/||T2|| : 3.6793 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 | | 0.926502 | | 7 1 | 2 3 | 34 | | 0.252496 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.136220 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066075 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.087799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192998 Printed all double excitations greater than 0.052456 ******************************************************************************* -------------------------- 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= 0.721034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3797452206 10.3333930998 2 0.6973079870 18.9747155472 3 0.7143743318 19.4391144134 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.025041814430907 @@ 7 2 -108.707479048025263 @@ 7 3 -108.690412703197978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5204 % Double Excitation Contribution (+/-): 0.2869 % / 1.1927 % ||T1||/||T2|| : 8.1601 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 | | 0.941238 | | 7 1 | 2 3 | 34 | | 0.301937 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027033 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028645 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027001 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0073 % Double Excitation Contribution (+/-): 0.3283 % / 1.6643 % ||T1||/||T2|| : 7.0131 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 | | 0.741413 | | 5 3 | 1 1 | 57 | | -0.595840 | | 7 1 | 2 3 | 34 | | -0.221071 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042883 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040606 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7482 % Double Excitation Contribution (+/-): 0.3682 % / 1.8836 % ||T1||/||T2|| : 6.5886 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 | | 0.588141 | | 5 3 | 1 1 | 57 | | 0.782201 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.031329 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036090 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030012 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= 0.714374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379742 10.333305 2 0.697300 18.974497 3 0.714369 19.438975 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.690417818819299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5204 % Double Excitation Contribution (+/-): 0.2869 % / 1.1927 % ||T1||/||T2|| : 8.1601 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 | | 0.941239 | | 7 1 | 2 3 | 34 | | 0.301934 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027033 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028645 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027000 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.3283 % / 1.6649 % ||T1||/||T2|| : 7.0121 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 | | 0.741769 | | 5 3 | 1 1 | 57 | | -0.595379 | | 7 1 | 2 3 | 34 | | -0.221123 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042902 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040628 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7488 % Double Excitation Contribution (+/-): 0.3682 % / 1.8830 % ||T1||/||T2|| : 6.5894 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 | | 0.587704 | | 5 3 | 1 1 | 57 | | 0.782542 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.031304 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036066 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030008 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= 0.697300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379772 10.334115 2 0.697342 18.975653 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.707444603195086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.2865 % / 1.1913 % ||T1||/||T2|| : 8.1650 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 | | 0.941254 | | 7 1 | 2 3 | 34 | | 0.301919 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027012 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028630 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026976 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0108 % Double Excitation Contribution (+/-): 0.3275 % / 1.6617 % ||T1||/||T2|| : 7.0193 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 | | 0.741831 | | 5 3 | 1 1 | 57 | | -0.595355 | | 7 1 | 2 3 | 34 | | -0.221081 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042850 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040576 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028208 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380140 10.344134 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380140 10.344137 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.024647001622597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5492 % Double Excitation Contribution (+/-): 0.2819 % / 1.1689 % ||T1||/||T2|| : 8.2418 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 | | 0.941457 | | 7 1 | 2 3 | 34 | | 0.301745 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026697 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028366 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026573 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024090 ******************************************************************************* -------------------------- 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= 0.910979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4901282634 13.3370684887 2 0.5014645489 13.6455445075 3 0.9016375611 24.5348060924 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.914658771591235 @@ 8 2 -108.903322486147715 @@ 8 3 -108.503149473967255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution : 2.7231 % ||T1||/||T2|| : 5.9768 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 | | 0.663469 | | 6 3 | 2 1 | 42 | | 0.210030 | | 7 2 | 1 1 | 25 | | -0.663469 | | 7 2 | 2 1 | 26 | | -0.210030 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009714 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008011 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008843 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007900 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009397 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008154 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011606 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010009 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009932 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007998 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010436 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016811 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008641 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010436 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009238 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011349 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007916 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009397 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008154 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011606 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016811 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008641 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010436 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009238 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010009 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009932 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007998 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010436 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011349 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007916 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008843 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007900 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009714 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008011 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007773 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017331 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012137 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017331 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012137 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007287 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007287 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007059 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008239 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009842 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011066 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008171 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007865 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017653 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007659 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017653 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007659 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007105 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007105 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007922 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007922 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007351 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007351 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018795 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008424 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018795 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008424 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011831 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011831 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008982 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007773 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017331 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012137 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017331 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012137 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007287 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007287 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017653 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007659 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007059 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007105 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008239 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009842 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011066 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008171 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007865 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017653 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007659 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007105 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018795 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008424 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007922 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007351 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007922 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007351 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011831 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018795 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008424 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011831 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008982 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009397 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008154 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.011110 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009371 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010436 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007363 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007607 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011262 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014087 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011606 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009399 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008141 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007718 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009823 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011485 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011349 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006868 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007916 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.013059 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006782 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018603 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016249 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010436 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010320 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006980 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008796 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009397 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008154 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018603 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016249 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010436 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010320 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014087 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011606 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009399 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008141 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009823 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011485 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011349 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.011110 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009371 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010436 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006868 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007916 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.013059 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006980 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011262 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007718 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008796 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007363 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007607 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8865 % Double Excitation Contribution : 4.1135 % ||T1||/||T2|| : 4.8281 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 | | 0.663685 | | 7 2 | 1 1 | 25 | | 0.663685 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069364 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.040564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6739 % Double Excitation Contribution : 7.3261 % ||T1||/||T2|| : 3.5566 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 | | 0.647269 | | 7 2 | 2 1 | 26 | | 0.651702 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.062231 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062457 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.062011 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.061895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192535 Printed all double excitations greater than 0.054134 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= 0.901638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490156 13.337817 2 0.501505 13.646632 3 0.901677 24.535884 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.503109843599916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution : 2.7231 % ||T1||/||T2|| : 5.9768 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 | | 0.663469 | | 6 3 | 2 1 | 42 | | 0.210030 | | 7 2 | 1 1 | 25 | | -0.663469 | | 7 2 | 2 1 | 26 | | -0.210030 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009714 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008011 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008843 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007900 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009397 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008154 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011606 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010009 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009932 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007998 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010436 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016811 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008641 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010436 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009238 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011349 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007916 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009397 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008154 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011606 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016811 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008641 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010436 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009238 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010009 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009932 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007998 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010436 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011349 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007916 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008843 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007900 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009714 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008011 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007773 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017331 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012137 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017331 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012137 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007287 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007287 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007059 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008239 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009842 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011066 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008171 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007865 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017653 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007659 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017653 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007659 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007105 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007105 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007922 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007922 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007351 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007351 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018795 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008424 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018795 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008424 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011831 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011831 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008982 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007773 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017331 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012137 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017331 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012137 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007287 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007287 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017653 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007659 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007059 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007105 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008239 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009842 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011066 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008171 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007865 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017653 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007659 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007105 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018795 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008424 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007922 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007351 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007922 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007351 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011831 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018795 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008424 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011831 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008982 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009397 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008154 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.011110 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009371 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010436 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007363 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007607 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011262 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014087 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011606 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009399 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008141 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007718 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009823 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011485 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011349 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006868 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007916 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.013059 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006782 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018603 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016249 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010436 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010320 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006980 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008796 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009397 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008154 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018603 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016249 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010436 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010320 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014087 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011606 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009399 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008141 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009823 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011485 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011349 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.011110 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009371 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010436 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006868 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007916 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.013059 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006980 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011262 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007718 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008796 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007363 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007607 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8888 % Double Excitation Contribution : 4.1112 % ||T1||/||T2|| : 4.8295 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 | | 0.663692 | | 7 2 | 1 1 | 25 | | 0.663691 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069321 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6803 % Double Excitation Contribution : 7.3197 % ||T1||/||T2|| : 3.5583 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 | | 0.647292 | | 7 2 | 2 1 | 26 | | 0.651724 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.062192 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062417 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.061972 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.061857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192541 Printed all double excitations greater than 0.054110 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= 0.501505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491327 13.369681 2 0.502963 13.686321 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= 0.502963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491323 13.369588 2 0.502959 13.686204 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.901828295102746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3057 % Double Excitation Contribution : 2.6943 % ||T1||/||T2|| : 6.0096 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 | | 0.663496 | | 6 3 | 2 1 | 42 | | 0.210266 | | 7 2 | 1 1 | 25 | | -0.663496 | | 7 2 | 2 1 | 26 | | -0.210266 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009676 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008009 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008833 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007894 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006582 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009350 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008142 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011489 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.009986 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009928 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008021 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010422 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016742 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008643 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010422 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009255 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011285 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007898 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009350 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008142 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011489 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016742 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008643 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010422 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009255 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.009986 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009928 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008021 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010422 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011285 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007898 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008833 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007894 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006582 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009676 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008009 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007769 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017237 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012123 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017237 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012123 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007272 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007272 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006902 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008048 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009753 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010984 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008101 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007855 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017476 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007655 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017476 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007655 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007063 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007063 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007887 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007887 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007328 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007328 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018681 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008394 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018681 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008394 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011812 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011812 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008931 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006576 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007769 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017237 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012123 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017237 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012123 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007272 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007272 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017476 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007655 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006902 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007063 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008048 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009753 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010984 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008101 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007855 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017476 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007655 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007063 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018681 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008394 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007887 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007328 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007887 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007328 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011812 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018681 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008394 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011812 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008931 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006576 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009350 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008142 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010692 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009380 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010422 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007191 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007249 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007581 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011122 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013704 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011489 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009295 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008074 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007696 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009575 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011359 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011285 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006827 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007898 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012831 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006744 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018134 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016195 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010422 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010362 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006942 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008678 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009350 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008142 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018134 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016195 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010422 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010362 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013704 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011489 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009295 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008074 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009575 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011359 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011285 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010692 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009380 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010422 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007191 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006827 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007898 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012831 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006942 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011122 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007696 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008678 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007249 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007581 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.006566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9869 % Double Excitation Contribution : 4.0131 % ||T1||/||T2|| : 4.8907 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 | | 0.663975 | | 7 2 | 1 1 | 25 | | 0.663975 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067206 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040065 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491350 13.370324 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.913436655298753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3057 % Double Excitation Contribution : 2.6943 % ||T1||/||T2|| : 6.0096 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 | | 0.663496 | | 6 3 | 2 1 | 42 | | 0.210266 | | 7 2 | 1 1 | 25 | | -0.663496 | | 7 2 | 2 1 | 26 | | -0.210266 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009676 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008009 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008833 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007894 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006582 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009350 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008142 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011489 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.009986 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009928 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008021 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010422 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016742 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008643 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010422 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009255 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011285 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007898 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009350 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008142 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011489 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016742 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008643 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010422 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009255 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.009986 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009928 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008021 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010422 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011285 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007898 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008833 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007894 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006582 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009676 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008009 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007769 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017237 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012123 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017237 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012123 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007272 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007272 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006902 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008048 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009753 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010984 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008101 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007855 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017476 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007655 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017476 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007655 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007063 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007063 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007887 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007887 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007328 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007328 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018681 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008394 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018681 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008394 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011812 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011812 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008931 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006576 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007769 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017237 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012123 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017237 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012123 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007272 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007272 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017476 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007655 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006902 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007063 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008048 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009753 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010984 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008101 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007855 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017476 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007655 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007063 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018681 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008394 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007887 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007328 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007887 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007328 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011812 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018681 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008394 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011812 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008931 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006576 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009350 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008142 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010692 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009380 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010422 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007191 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007249 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007581 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011122 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013704 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011489 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009295 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008074 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007696 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009575 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011359 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011285 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006827 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007898 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012831 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006744 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018134 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016195 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010422 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010362 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006942 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008678 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009350 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008142 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018134 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016195 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010422 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010362 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013704 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011489 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009295 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008074 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009575 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011359 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011285 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010692 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009380 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010422 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007191 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006827 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007898 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012831 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006942 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011122 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007696 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008678 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007249 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007581 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.006566 ******************************************************************************* -------------------------- 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= 0.899069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4550294940 12.3819823871 2 0.4837804332 13.1643352413 3 0.8689487443 23.6452981391 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.949757541071023 @@ 8 2 -108.921006601826519 @@ 8 3 -108.535838290764872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2849 % Double Excitation Contribution (+/-): 0.1321 % / 0.5830 % ||T1||/||T2|| : 11.7828 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 | | 0.661788 | | 6 3 | 2 1 | 42 | | 0.232380 | | 7 2 | 1 1 | 25 | | 0.661788 | | 7 2 | 2 1 | 26 | | 0.232380 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004743 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003728 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004342 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003415 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004866 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003539 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005415 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006224 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005038 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003638 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003415 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006828 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005415 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006224 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006051 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005038 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003638 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004866 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003539 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004743 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003728 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004342 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003912 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008777 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006149 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004578 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004279 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003939 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005087 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005401 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003988 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003852 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008641 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003864 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004252 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003887 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003624 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003469 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007398 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004862 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004028 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003735 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004814 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008808 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004892 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003712 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003920 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004502 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009065 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004105 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005833 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004145 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003912 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004578 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004279 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008777 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006149 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003939 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008641 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003864 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003624 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005087 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005401 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003988 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003852 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004252 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003887 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003469 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009065 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004105 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004028 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003735 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005833 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007398 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004862 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004814 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008808 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004892 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003712 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003920 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004502 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004145 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004054 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004827 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003617 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004084 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005167 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004435 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005326 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003425 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005315 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003875 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006424 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005752 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004543 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003676 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003650 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004186 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005381 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005738 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003940 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004144 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006501 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003388 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010611 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006199 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003968 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003399 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004384 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004054 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004827 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003617 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004084 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010611 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006199 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003968 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003875 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006424 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005752 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004543 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003676 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004186 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005381 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005738 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006828 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005167 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004435 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006051 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005326 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003425 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003940 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004144 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006501 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003399 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005315 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003650 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004384 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7668 % Double Excitation Contribution (+/-): 0.1642 % / 1.0690 % ||T1||/||T2|| : 8.9492 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 | | 0.667724 | | 6 3 | 2 1 | 42 | | 0.213977 | | 7 2 | 1 1 | 25 | | -0.667724 | | 7 2 | 2 1 | 26 | | -0.213977 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035587 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3226 % Double Excitation Contribution (+/-): 0.9524 % / 89.7250 % ||T1||/||T2|| : 0.3206 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 | | -0.226526 | | 6 3 | 2 1 | 42 | | -0.093403 | | 7 2 | 2 1 | 26 | | -0.093486 | | 8 1 | 1 3 | 17 | | 0.135418 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.607480 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.193760 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.607485 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.193763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.061066 Printed all double excitations greater than 0.190449 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= 0.868949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455106 12.384064 2 0.483904 13.167710 3 0.869742 23.666875 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= 0.869742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455105 12.384024 2 0.483902 13.167651 3 0.869723 23.666375 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.535063743093147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2856 % Double Excitation Contribution (+/-): 0.1320 % / 0.5824 % ||T1||/||T2|| : 11.7889 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 | | 0.661781 | | 6 3 | 2 1 | 42 | | 0.232402 | | 7 2 | 1 1 | 25 | | 0.661781 | | 7 2 | 2 1 | 26 | | 0.232401 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004741 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003728 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004341 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003413 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004866 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003539 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005412 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006222 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005037 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003639 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003413 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006815 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005412 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006222 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006045 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005037 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003639 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004866 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003539 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004741 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003728 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004341 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003912 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008773 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006148 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004575 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004279 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003939 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005083 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005397 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003986 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003852 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008634 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003864 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004252 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003882 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003622 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003468 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007391 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004859 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004026 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003734 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004809 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008803 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004890 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003710 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003917 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004501 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009060 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004103 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005832 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004143 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003912 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004575 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004279 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008773 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006148 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003939 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008634 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003864 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003622 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005084 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005397 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003986 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003852 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004252 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003882 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003468 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009060 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004103 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004026 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003734 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005832 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007391 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004859 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004809 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008803 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004890 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003710 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003917 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004501 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004143 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004052 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004825 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003615 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004083 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005154 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004434 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005326 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003426 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005307 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003865 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006412 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005747 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004539 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003673 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003648 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004178 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005377 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005736 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003940 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004137 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006493 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003386 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010594 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006198 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003970 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003398 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004377 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004052 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004825 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003615 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004083 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010594 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006198 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003970 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003865 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006412 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005747 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004539 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003673 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004178 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005377 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005736 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006815 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005154 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004434 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006045 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005326 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003426 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003940 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004137 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006493 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003398 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005307 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003648 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004377 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7690 % Double Excitation Contribution (+/-): 0.1640 % / 1.0670 % ||T1||/||T2|| : 8.9575 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 | | 0.667733 | | 6 3 | 2 1 | 42 | | 0.213976 | | 7 2 | 1 1 | 25 | | -0.667733 | | 7 2 | 2 1 | 26 | | -0.213975 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035514 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5159 % Double Excitation Contribution (+/-): 0.9495 % / 89.5346 % ||T1||/||T2|| : 0.3243 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 | | -0.227713 | | 6 3 | 2 1 | 42 | | -0.096537 | | 7 2 | 2 1 | 26 | | -0.096508 | | 8 1 | 1 3 | 17 | | 0.135525 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.606760 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.193723 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.606760 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.193723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.061696 Printed all double excitations greater than 0.190246 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= 0.483902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455974 12.407695 2 0.485280 13.205152 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= 0.485280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455972 12.407639 2 0.485278 13.205075 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.919509461550291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2945 % Double Excitation Contribution (+/-): 0.1299 % / 0.5757 % ||T1||/||T2|| : 11.8631 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 | | 0.661720 | | 6 3 | 2 1 | 42 | | 0.232604 | | 7 2 | 1 1 | 25 | | 0.661720 | | 7 2 | 2 1 | 26 | | 0.232604 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004708 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003722 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004329 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003394 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004865 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003538 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005367 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006196 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005026 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003643 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003394 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006639 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005367 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006196 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005984 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005026 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003643 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004865 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003538 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004708 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003722 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004329 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003909 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008719 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006138 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004550 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004273 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003924 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005041 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005360 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003962 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003846 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008541 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003860 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004189 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003821 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003594 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003429 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007282 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004807 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004007 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003722 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004753 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008735 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004862 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003680 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003889 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004479 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008995 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004082 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005819 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004120 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003909 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004550 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004273 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008719 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006138 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003924 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008541 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003860 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003594 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005041 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005360 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003962 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003846 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004189 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003821 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003429 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008995 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004082 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004007 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003722 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005819 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004807 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004753 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008735 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004862 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003680 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003889 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004479 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004120 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004027 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004797 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003604 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004076 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004994 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004424 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005318 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003444 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005242 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003733 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006258 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005684 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004495 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003649 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003632 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004091 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005329 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005697 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003931 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004054 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006390 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003367 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010375 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006175 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003987 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003380 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004320 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004027 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004797 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003604 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004076 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010375 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006175 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003987 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003733 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006258 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005684 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004495 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003649 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004091 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005329 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005697 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006639 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004994 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004424 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005984 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005318 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003444 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003931 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004054 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006390 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003380 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005242 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003632 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004320 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7997 % Double Excitation Contribution (+/-): 0.1614 % / 1.0389 % ||T1||/||T2|| : 9.0725 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 | | 0.667763 | | 6 3 | 2 1 | 42 | | 0.214218 | | 7 2 | 1 1 | 25 | | -0.667763 | | 7 2 | 2 1 | 26 | | -0.214218 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034403 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021912 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456016 12.408820 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.948771273538512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2945 % Double Excitation Contribution (+/-): 0.1299 % / 0.5757 % ||T1||/||T2|| : 11.8631 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 | | 0.661720 | | 6 3 | 2 1 | 42 | | 0.232604 | | 7 2 | 1 1 | 25 | | 0.661720 | | 7 2 | 2 1 | 26 | | 0.232604 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004708 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003722 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004329 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003394 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004865 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003538 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005367 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006196 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005026 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003643 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003394 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006639 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005367 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006196 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005984 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005026 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003643 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004865 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003538 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004708 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003722 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004329 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003909 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008719 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006138 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004550 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004273 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003924 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005041 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005360 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003962 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003846 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008541 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003860 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004189 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003821 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003594 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003429 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007282 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004807 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004007 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003722 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004753 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008735 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004862 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003680 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003889 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004479 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008995 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004082 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005819 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004120 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003909 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004550 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004273 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008719 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006138 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003924 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008541 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003860 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003594 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005041 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005360 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003962 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003846 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004189 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003821 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003429 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008995 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004082 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004007 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003722 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005819 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004807 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004753 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008735 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004862 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003680 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003889 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004479 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004120 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004027 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004797 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003604 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004076 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004994 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004424 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005318 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003444 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005242 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003733 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006258 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005684 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004495 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003649 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003632 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004091 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005329 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005697 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003931 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004054 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006390 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003367 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010375 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006175 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003987 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003380 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004320 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004027 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004797 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003604 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004076 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010375 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006175 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003987 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003733 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006258 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005684 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004495 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003649 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004091 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005329 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005697 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006639 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004994 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004424 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005984 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005318 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003444 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003931 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004054 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006390 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003380 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005242 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003632 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004320 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9361523253 Total MP2 energy: -109.3822218898 Total CC2 energy: -109.3862481842 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6072139 | 16.52313 | 133268.052 | 95.08 | | ^1Ag | 2 | 0.6846542 | 18.63039 | 150264.237 | 96.13 | | ^1Ag | 3 | 0.7138765 | 19.42557 | 156677.779 | 93.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5621266 | 15.29624 | 123372.531 | 98.70 | | ^3Ag | 2 | 0.6571357 | 17.88157 | 144224.606 | 98.69 | | ^3Ag | 3 | 0.7060856 | 19.21357 | 154967.882 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5541310 | 15.07867 | 121617.699 | 94.66 | | ^1B3u | 2 | 0.6360424 | 17.30759 | 139595.169 | 95.35 | | ^1B3u | 3 | 0.6904277 | 18.78749 | 151531.369 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4595308 | 12.50447 | 100855.362 | 98.83 | | ^3B3u | 2 | 0.6240196 | 16.98044 | 136956.465 | 98.54 | | ^3B3u | 3 | 0.6810747 | 18.53299 | 149478.625 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5541310 | 15.07867 | 121617.699 | 94.66 | | ^1B2u | 2 | 0.6360424 | 17.30759 | 139595.169 | 95.35 | | ^1B2u | 3 | 0.6904277 | 18.78749 | 151531.369 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4595308 | 12.50447 | 100855.362 | 98.83 | | ^3B2u | 2 | 0.6240196 | 16.98044 | 136956.465 | 98.54 | | ^3B2u | 3 | 0.6810747 | 18.53299 | 149478.625 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7358199 | 20.02268 | 161493.804 | 96.99 | | ^1B1g | 2 | 0.7404964 | 20.14993 | 162520.175 | 97.11 | | ^1B1g | 3 | 0.9828623 | 26.74504 | 215713.342 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7280048 | 19.81002 | 159778.575 | 99.11 | | ^3B1g | 2 | 0.7412691 | 20.17096 | 162689.764 | 99.03 | | ^3B1g | 3 | 0.9729594 | 26.47557 | 213539.894 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5176345 | 14.08555 | 113607.633 | 97.79 | | ^1B1u | 2 | 0.6027999 | 16.40302 | 132299.276 | 95.70 | | ^1B1u | 3 | 0.6405105 | 17.42918 | 140575.794 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4263543 | 11.60169 | 93573.948 | 99.51 | | ^3B1u | 2 | 0.4659733 | 12.67978 | 102269.307 | 99.48 | | ^3B1u | 3 | 0.5861882 | 15.95099 | 128653.443 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4348765 | 11.83359 | 95444.349 | 95.76 | | ^1B2g | 2 | 0.7130293 | 19.40251 | 156491.847 | 94.92 | | ^1B2g | 3 | 0.7277398 | 19.80281 | 159720.418 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3839779 | 10.44857 | 84273.401 | 98.96 | | ^3B2g | 2 | 0.7022518 | 19.10924 | 154126.461 | 98.59 | | ^3B2g | 3 | 0.7255964 | 19.74448 | 159249.991 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4348765 | 11.83359 | 95444.349 | 95.76 | | ^1B3g | 2 | 0.7130293 | 19.40251 | 156491.847 | 94.92 | | ^1B3g | 3 | 0.7277398 | 19.80281 | 159720.418 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3839779 | 10.44857 | 84273.401 | 98.96 | | ^3B3g | 2 | 0.7022518 | 19.10924 | 154126.461 | 98.59 | | ^3B3g | 3 | 0.7255964 | 19.74448 | 159249.991 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5015829 | 13.64877 | 110084.727 | 98.10 | | ^1Au | 2 | 0.5176344 | 14.08555 | 113607.614 | 97.79 | | ^1Au | 3 | 0.9185803 | 24.99584 | 201605.075 | 96.41 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4659720 | 12.67974 | 102269.043 | 99.48 | | ^3Au | 2 | 0.5012580 | 13.63992 | 110013.405 | 99.31 | | ^3Au | 3 | 0.9071218 | 24.68404 | 199090.211 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7790342550 2 ^1Ag -108.7015939376 3 ^1Ag -108.6723716877 1 ^3Ag -108.8241215665 2 ^3Ag -108.7291125237 3 ^3Ag -108.6801625552 1 ^1B3u -108.8321171681 2 ^1B3u -108.7502057887 3 ^1B3u -108.6958204609 1 ^3B3u -108.9267173372 2 ^3B3u -108.7622286090 3 ^3B3u -108.7051734495 1 ^1B2u -108.8321171681 2 ^1B2u -108.7502057887 3 ^1B2u -108.6958204609 1 ^3B2u -108.9267173372 2 ^3B2u -108.7622286090 3 ^3B2u -108.7051734495 1 ^1B1g -108.6504282639 2 ^1B1g -108.6457517726 3 ^1B1g -108.4033858683 1 ^3B1g -108.6582434220 2 ^3B1g -108.6449790702 3 ^3B1g -108.4132888288 1 ^1B1u -108.8686137155 2 ^1B1u -108.7834483235 3 ^1B1u -108.7457377309 1 ^3B1u -108.9598939029 2 ^3B1u -108.9202749291 3 ^3B1u -108.8000599601 1 ^1B2g -108.9513717287 2 ^1B2g -108.6732188582 3 ^1B2g -108.6585084069 1 ^3B2g -109.0022703141 2 ^3B2g -108.6839963490 3 ^3B2g -108.6606518296 1 ^1B3g -108.9513717287 2 ^1B3g -108.6732188582 3 ^1B3g -108.6585084069 1 ^3B3g -109.0022703141 2 ^3B3g -108.6839963490 3 ^3B3g -108.6606518296 1 ^1Au -108.8846652550 2 ^1Au -108.8686138026 3 ^1Au -108.4676678654 1 ^3Au -108.9202761352 2 ^3Au -108.8849902248 3 ^3Au -108.4791264285 Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3862481842 Total CCSD energy: -109.3878713172 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6120805 | 16.65556 | 134336.152 | 94.47 | | ^1Ag | 2 | 0.6819988 | 18.55813 | 149681.441 | 94.71 | | ^1Ag | 3 | 0.7271228 | 19.78602 | 159585.017 | 93.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5636194 | 15.33686 | 123700.166 | 98.67 | | ^3Ag | 2 | 0.6574196 | 17.88930 | 144286.920 | 98.51 | | ^3Ag | 3 | 0.7075091 | 19.25230 | 155280.299 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5467419 | 14.87760 | 119995.981 | 91.46 | | ^1B3u | 2 | 0.6391973 | 17.39344 | 140287.581 | 94.67 | | ^1B3u | 3 | 0.6842014 | 18.61807 | 150164.853 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4557116 | 12.40054 | 100017.132 | 98.54 | | ^3B3u | 2 | 0.6258636 | 17.03061 | 137361.172 | 98.49 | | ^3B3u | 3 | 0.6738660 | 18.33683 | 147896.483 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5467419 | 14.87760 | 119995.981 | 91.46 | | ^1B2u | 2 | 0.6391973 | 17.39344 | 140287.581 | 94.67 | | ^1B2u | 3 | 0.6842014 | 18.61807 | 150164.853 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4557116 | 12.40054 | 100017.132 | 98.54 | | ^3B2u | 2 | 0.6258636 | 17.03061 | 137361.172 | 98.49 | | ^3B2u | 3 | 0.6738660 | 18.33683 | 147896.483 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7274953 | 19.79615 | 159666.751 | 96.01 | | ^1B1g | 2 | 0.7321251 | 19.92214 | 160682.883 | 96.18 | | ^1B1g | 3 | 0.9442056 | 25.69314 | 207229.164 | 36.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7199128 | 19.58982 | 158002.592 | 98.89 | | ^3B1g | 2 | 0.7327187 | 19.93829 | 160813.161 | 98.78 | | ^3B1g | 3 | 0.9704819 | 26.40816 | 212996.164 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5072824 | 13.80386 | 111335.627 | 96.61 | | ^1B1u | 2 | 0.6042936 | 16.44366 | 132627.105 | 95.10 | | ^1B1u | 3 | 0.6451212 | 17.55464 | 141587.725 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4149092 | 11.29025 | 91062.046 | 99.41 | | ^3B1u | 2 | 0.4572552 | 12.44255 | 100355.919 | 99.38 | | ^3B1u | 3 | 0.5875423 | 15.98784 | 128950.633 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4335889 | 11.79855 | 95161.765 | 94.54 | | ^1B2g | 2 | 0.7144120 | 19.44014 | 156795.312 | 93.64 | | ^1B2g | 3 | 0.7232625 | 19.68097 | 158737.774 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3818991 | 10.39200 | 83817.165 | 98.82 | | ^3B2g | 2 | 0.7009887 | 19.07487 | 153849.227 | 98.42 | | ^3B2g | 3 | 0.7210344 | 19.62034 | 158248.749 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4335889 | 11.79855 | 95161.765 | 94.54 | | ^1B3g | 2 | 0.7144120 | 19.44014 | 156795.312 | 93.64 | | ^1B3g | 3 | 0.7232625 | 19.68097 | 158737.774 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3818991 | 10.39200 | 83817.165 | 98.82 | | ^3B3g | 2 | 0.7009887 | 19.07487 | 153849.227 | 98.42 | | ^3B3g | 3 | 0.7210344 | 19.62034 | 158248.749 | 98.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4944018 | 13.45336 | 108508.651 | 97.56 | | ^1Au | 2 | 0.5072824 | 13.80386 | 111335.619 | 96.61 | | ^1Au | 3 | 0.9109795 | 24.78901 | 199936.884 | 94.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4572556 | 12.44256 | 100355.993 | 99.38 | | ^3Au | 2 | 0.4896959 | 13.32530 | 107475.826 | 99.01 | | ^3Au | 3 | 0.8990692 | 24.46492 | 197322.870 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7757907681 2 ^1Ag -108.7058724865 3 ^1Ag -108.6607484704 1 ^3Ag -108.8242518853 2 ^3Ag -108.7304517320 3 ^3Ag -108.6803622109 1 ^1B3u -108.8411293952 2 ^1B3u -108.7486740621 3 ^1B3u -108.7036698973 1 ^3B3u -108.9321597302 2 ^3B3u -108.7620077632 3 ^3B3u -108.7140053503 1 ^1B2u -108.8411293952 2 ^1B2u -108.7486740621 3 ^1B2u -108.7036698973 1 ^3B2u -108.9321597302 2 ^3B2u -108.7620077632 3 ^3B2u -108.7140053503 1 ^1B1g -108.6603760649 2 ^1B1g -108.6557462283 3 ^1B1g -108.4436657643 1 ^3B1g -108.6679585300 2 ^3B1g -108.6551526362 3 ^3B1g -108.4173893772 1 ^1B1u -108.8805888702 2 ^1B1u -108.7835777591 3 ^1B1u -108.7427501667 1 ^3B1u -108.9729621032 2 ^3B1u -108.9306161032 3 ^3B1u -108.8003289960 1 ^1B2g -108.9542824082 2 ^1B2g -108.6734593044 3 ^1B2g -108.6646087970 1 ^3B2g -109.0059722092 2 ^3B2g -108.6868826530 3 ^3B2g -108.6668369551 1 ^1B3g -108.9542824082 2 ^1B3g -108.6734593044 3 ^1B3g -108.6646087970 1 ^3B3g -109.0059722092 2 ^3B3g -108.6868826530 3 ^3B3g -108.6668369551 1 ^1Au -108.8934695215 2 ^1Au -108.8805889077 3 ^1Au -108.4768918338 1 ^3Au -108.9306157665 2 ^3Au -108.8981754201 3 ^3Au -108.4888021612 Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3878713172 Total CC3 energy: -109.4047870350 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6073880 | 16.52787 | 133306.257 | 92.73 | | ^1Ag | 2 | 0.6779471 | 18.44788 | 148792.185 | 93.28 | | ^1Ag | 3 | 0.7228984 | 19.67107 | 158657.854 | 90.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5598860 | 15.23527 | 122880.773 | 98.30 | | ^3Ag | 2 | 0.6544777 | 17.80924 | 143641.252 | 98.05 | | ^3Ag | 3 | 0.7011732 | 19.07989 | 153889.721 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5424709 | 14.76138 | 119058.596 | 88.07 | | ^1B3u | 2 | 0.6354336 | 17.29103 | 139461.551 | 93.08 | | ^1B3u | 3 | 0.6757813 | 18.38895 | 148316.854 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4548196 | 12.37627 | 99821.365 | 98.09 | | ^3B3u | 2 | 0.6226971 | 16.94445 | 136666.218 | 98.04 | | ^3B3u | 3 | 0.6666025 | 18.13918 | 146302.341 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5424709 | 14.76138 | 119058.596 | 88.07 | | ^1B2u | 2 | 0.6354336 | 17.29103 | 139461.551 | 93.08 | | ^1B2u | 3 | 0.6757813 | 18.38895 | 148316.854 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4548196 | 12.37627 | 99821.365 | 98.09 | | ^3B2u | 2 | 0.6226971 | 16.94445 | 136666.218 | 98.04 | | ^3B2u | 3 | 0.6666025 | 18.13918 | 146302.341 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7199064 | 19.58965 | 158001.181 | 94.95 | | ^1B1g | 2 | 0.7243477 | 19.71050 | 158975.939 | 95.07 | | ^1B1g | 3 | 0.8426853 | 22.93063 | 184948.046 | 3.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7128134 | 19.39664 | 156444.466 | 98.56 | | ^3B1g | 2 | 0.7251711 | 19.73291 | 159156.659 | 98.42 | | ^3B1g | 3 | 0.8213068 | 22.34889 | 180255.999 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5029582 | 13.68619 | 110386.571 | 95.99 | | ^1B1u | 2 | 0.5990892 | 16.30205 | 131484.889 | 93.96 | | ^1B1u | 3 | 0.6382950 | 17.36889 | 140089.564 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4149449 | 11.29123 | 91069.879 | 99.33 | | ^3B1u | 2 | 0.4560281 | 12.40916 | 100086.602 | 99.29 | | ^3B1u | 3 | 0.5835822 | 15.88008 | 128081.480 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4314190 | 11.73951 | 94685.521 | 93.12 | | ^1B2g | 2 | 0.7120336 | 19.37542 | 156273.303 | 91.31 | | ^1B2g | 3 | 0.7144507 | 19.44119 | 156803.809 | 94.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3801400 | 10.34414 | 83431.093 | 98.55 | | ^3B2g | 2 | 0.6973424 | 18.97565 | 153048.972 | 98.01 | | ^3B2g | 3 | 0.7143692 | 19.43898 | 156785.919 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4314190 | 11.73951 | 94685.521 | 93.12 | | ^1B3g | 2 | 0.7120336 | 19.37542 | 156273.303 | 91.31 | | ^1B3g | 3 | 0.7144507 | 19.44119 | 156803.809 | 94.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3801400 | 10.34414 | 83431.093 | 98.55 | | ^3B3g | 2 | 0.6973424 | 18.97565 | 153048.972 | 98.01 | | ^3B3g | 3 | 0.7143692 | 19.43898 | 156785.919 | 97.75 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4913504 | 13.37032 | 107838.942 | 97.31 | | ^1Au | 2 | 0.5029587 | 13.68620 | 110386.683 | 95.99 | | ^1Au | 3 | 0.9016772 | 24.53588 | 197895.267 | 92.68 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4560158 | 12.40882 | 100083.890 | 99.29 | | ^3Au | 2 | 0.4852776 | 13.20507 | 106506.116 | 98.80 | | ^3Au | 3 | 0.8697233 | 23.66637 | 190882.197 | 9.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7973990320 2 ^1Ag -108.7268399502 3 ^1Ag -108.6818886534 1 ^3Ag -108.8449010297 2 ^3Ag -108.7503093285 3 ^3Ag -108.7036138677 1 ^1B3u -108.8623161513 2 ^1B3u -108.7693534501 3 ^1B3u -108.7290057179 1 ^3B3u -108.9499674268 2 ^3B3u -108.7820899203 3 ^3B3u -108.7381845154 1 ^1B2u -108.8623161513 2 ^1B2u -108.7693534501 3 ^1B2u -108.7290057179 1 ^3B2u -108.9499674268 2 ^3B2u -108.7820899203 3 ^3B2u -108.7381845154 1 ^1B1g -108.6848806766 2 ^1B1g -108.6804393529 3 ^1B1g -108.5621017274 1 ^3B1g -108.6919735949 2 ^3B1g -108.6796159333 3 ^3B1g -108.5834802645 1 ^1B1u -108.9018288039 2 ^1B1u -108.8056977939 3 ^1B1u -108.7664920098 1 ^3B1u -108.9898421325 2 ^3B1u -108.9487589167 3 ^3B1u -108.8212048679 1 ^1B2g -108.9733680543 2 ^1B2g -108.6927534677 3 ^1B2g -108.6903363049 1 ^3B2g -109.0246470016 2 ^3B2g -108.7074446032 3 ^3B2g -108.6904178188 1 ^1B3g -108.9733680543 2 ^1B3g -108.6927534677 3 ^1B3g -108.6903363049 1 ^3B3g -109.0246470016 2 ^3B3g -108.7074446032 3 ^3B3g -108.6904178188 1 ^1Au -108.9134366553 2 ^1Au -108.9018282951 3 ^1Au -108.5031098436 1 ^3Au -108.9487712735 2 ^3Au -108.9195094616 3 ^3Au -108.5350637431 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 74509.716 20435.488 Date and time (Linux) : Fri Jan 24 13:25:08 2020 Host name : nazare116 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 hours 41 minutes 55 seconds Total wall time used in DALTON: 5 hours 40 minutes 37 seconds Date and time (Linux) : Fri Jan 24 13:25:08 2020 Host name : nazare116